LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 0 0) to (4.92941 2.846 134.777) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.57254 5.69199 6.97124 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -305.96126 -305.96126 2611.5955 265.13849 265.13849 7304.5096 -305.96126 0 100 -306.65714 -306.65714 -15.712863 -62.748355 -63.236662 78.846429 -306.65714 0 200 -306.67767 -306.67767 -29.973784 -15.124515 -31.566044 -43.230792 -306.67767 0 300 -306.68152 -306.68152 -7.9573177 -3.6638164 -11.508708 -8.6994286 -306.68152 0 400 -306.68239 -306.68239 84.250315 124.75493 95.53582 32.460197 -306.68239 0 500 -306.68287 -306.68287 0.7690486 3.1844638 -1.0645992 0.18728116 -306.68287 0 600 -306.68295 -306.68295 -1.085702 -1.0986328 -1.0927661 -1.0657072 -306.68295 0 700 -306.68295 -306.68295 0.0026958115 -0.19410603 0.21316189 -0.010968426 -306.68295 0 800 -306.68295 -306.68295 0.0080872498 0.013767211 -0.00057883174 0.01107337 -306.68295 0 900 -306.68295 -306.68295 -0.49394588 -0.59375316 -0.41540945 -0.47267503 -306.68295 0 1000 -306.68296 -306.68296 8.9141712 8.6075773 3.4554792 14.679457 -306.68296 0 1100 -306.68408 -306.68408 -214.00164 -180.98829 -157.76181 -303.25481 -306.68408 0 1200 -306.68473 -306.68473 33.194546 18.21611 46.314023 35.053504 -306.68473 0 1300 -306.68579 -306.68579 -35.768783 54.282965 -119.02058 -42.568729 -306.68579 0 1400 -306.87973 -306.87973 3.5917101 154.29352 -201.08496 57.566567 -306.87973 0 1500 -306.89734 -306.89734 155.01953 204.03859 13.477408 247.54258 -306.89734 0 1600 -306.90871 -306.90871 -31.085868 -4.4379635 -52.793375 -36.026265 -306.90871 0 1700 -306.90889 -306.90889 0.89665985 -5.5204922 5.0891195 3.1213522 -306.90889 0 1800 -306.90901 -306.90901 -5.9297081 -3.287389 -2.8296938 -11.672041 -306.90901 0 1900 -306.90908 -306.90908 2.756117 3.5351479 4.5128541 0.22034907 -306.90908 0 2000 -306.90911 -306.90911 1.0347544 0.88468348 1.1078445 1.1117352 -306.90911 0 2100 -306.90911 -306.90911 0.32426212 -0.1794232 0.96921339 0.18299616 -306.90911 0 2200 -306.90911 -306.90911 0.064893662 0.1368624 0.0843383 -0.026519712 -306.90911 0 2300 -306.90912 -306.90912 -0.0011744527 -0.080453443 -0.097537172 0.17446726 -306.90912 0 2400 -306.90912 -306.90912 0.0021832322 0.0022149053 0.010800049 -0.0064652573 -306.90912 0 2500 -306.90912 -306.90912 -0.005417201 -0.0085470182 0.012017769 -0.019722354 -306.90912 0 2600 -306.90912 -306.90912 -0.0023608187 0.00055614304 -0.0048312593 -0.0028073397 -306.90912 0 2607 -306.90912 -306.90912 0.013930462 0.015585741 0.013447313 0.012758332 -306.90912 0 Loop time of 5.12635 on 1 procs for 2607 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 = -305.961264808 -306.909120884 -306.909120884 Force two-norm initial, final = 9.4919 2.94945e-05 Force max component initial, final = 8.62038 1.83869e-05 Final line search alpha, max atom move = 1 1.83869e-05 Iterations, force evaluations = 2607 5212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9888 | 3.9888 | 3.9888 | 0.0 | 77.81 Neigh | 0.66061 | 0.66061 | 0.66061 | 0.0 | 12.89 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 2.48 Output | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3493 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15511 ave 15511 max 15511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15511 Ave neighs/atom = 133.716 Neighbor list builds = 822 Dangerous builds = 514 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2607 -306.78503 -306.78503 -5.8330198 -418.34986 174.6205 226.2303 -306.78503 0 2700 -306.78612 -306.78612 -3.3309521 0.72097919 -7.5430418 -3.1707937 -306.78612 0 2800 -306.78617 -306.78617 -0.65563082 0.27629911 -1.6827061 -0.56048547 -306.78617 0 2900 -306.78618 -306.78618 -4.4251879 -7.0692953 -4.5068849 -1.6993836 -306.78618 0 3000 -306.78619 -306.78619 -0.26948356 0.36029838 -1.5028447 0.33409562 -306.78619 0 3100 -306.78619 -306.78619 2.8371855 3.387429 5.0348752 0.089252388 -306.78619 0 3200 -306.78619 -306.78619 0.26005543 0.54241552 0.31670868 -0.078957913 -306.78619 0 3300 -306.78619 -306.78619 0.76812479 1.412731 0.84767582 0.043967585 -306.78619 0 3400 -306.78619 -306.78619 0.26425938 0.25967866 0.24309022 0.29000926 -306.78619 0 3500 -306.78619 -306.78619 0.0041838548 -0.027369143 0.016132763 0.023787944 -306.78619 0 3600 -306.78619 -306.78619 0.0031242123 0.024975055 -0.028256605 0.012654187 -306.78619 0 3655 -306.78619 -306.78619 -0.0030444044 0.019448157 -0.0016201879 -0.026961182 -306.78619 0 Loop time of 0.973837 on 1 procs for 1048 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 = -306.785025777 -306.786190093 -306.786190093 Force two-norm initial, final = 0.599762 4.82474e-05 Force max component initial, final = 0.493767 3.18088e-05 Final line search alpha, max atom move = 1 3.18088e-05 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82935 | 0.82935 | 0.82935 | 0.0 | 85.16 Neigh | 0.025556 | 0.025556 | 0.025556 | 0.0 | 2.62 Comm | 0.028424 | 0.028424 | 0.028424 | 0.0 | 2.92 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09029 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 56 Dangerous builds = 34 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3655 -306.78619 -306.78619 -0.0030444044 0.019448157 -0.001620188 -0.026961182 -306.78619 0 3700 -306.78619 -306.78619 -0.00012623729 -0.00044862876 0.00020211715 -0.00013220025 -306.78619 0 3800 -306.78619 -306.78619 -2.3243328e-07 2.2156674e-06 8.1813809e-06 -1.1094348e-05 -306.78619 0 3888 -306.78619 -306.78619 1.3993507e-08 1.4508593e-08 1.6241966e-08 1.1229961e-08 -306.78619 0 Loop time of 0.208962 on 1 procs for 233 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 = -306.786190093 -306.786190093 -306.786190093 Force two-norm initial, final = 4.6638e-05 3.6512e-11 Force max component initial, final = 3.18227e-05 1.91707e-11 Final line search alpha, max atom move = 1 1.91707e-11 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18407 | 0.18407 | 0.18407 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056348 | 0.0056348 | 0.0056348 | 0.0 | 2.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.11 Other | | 0.01898 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3888 -306.77563 -306.77563 56.204741 19.207851 45.594941 103.81143 -306.77563 0 3900 -306.77576 -306.77576 -4.1513578 -4.7297306 -4.5529585 -3.1713844 -306.77576 0 4000 -306.7758 -306.7758 -0.29533412 -0.050017066 -0.26583643 -0.57014887 -306.7758 0 4100 -306.7758 -306.7758 0.063010885 0.068314907 0.068957278 0.051760469 -306.7758 0 4200 -306.7758 -306.7758 -0.0075197623 -0.13289622 -0.038209128 0.14854606 -306.7758 0 4300 -306.7758 -306.7758 -6.044265e-05 0.00074110189 0.0015591348 -0.0024815646 -306.7758 0 4400 -306.7758 -306.7758 3.4926016e-07 -2.0472517e-06 -9.8881353e-07 4.0838457e-06 -306.7758 0 4500 -306.7758 -306.7758 7.0354552e-09 5.3660002e-09 8.672225e-09 7.0681403e-09 -306.7758 0 4581 -306.7758 -306.7758 2.0463971e-09 3.5094659e-09 2.7413274e-09 -1.1160215e-10 -306.7758 0 Loop time of 0.907694 on 1 procs for 693 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.775633093 -306.775803985 -306.775803985 Force two-norm initial, final = 0.142235 6.69399e-12 Force max component initial, final = 0.12253 4.1427e-12 Final line search alpha, max atom move = 1 4.1427e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80161 | 0.80161 | 0.80161 | 0.0 | 88.31 Neigh | 0.015331 | 0.015331 | 0.015331 | 0.0 | 1.69 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 2.09 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.08 Other | | 0.07089 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 33 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 : 4581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4581 -306.74692 -306.74692 170.23204 160.50578 61.237644 288.95271 -306.74692 0 4600 -306.74776 -306.74776 56.553161 49.284215 94.696493 25.678776 -306.74776 0 4700 -306.74792 -306.74792 5.9403953 -6.6586539 26.003736 -1.5238968 -306.74792 0 4800 -306.74793 -306.74793 -0.2057184 -0.20642536 -0.13993295 -0.27079688 -306.74793 0 4900 -306.74793 -306.74793 0.0061383602 0.0070889073 0.0038836868 0.0074424864 -306.74793 0 5000 -306.74793 -306.74793 -2.9315615e-06 4.0268053e-06 3.4230655e-06 -1.6244556e-05 -306.74793 0 5100 -306.74793 -306.74793 -1.7075729e-07 -2.5083641e-07 -1.094955e-07 -1.5193995e-07 -306.74793 0 5109 -306.74793 -306.74793 1.0746885e-07 1.7167297e-07 -7.3855808e-08 2.2458938e-07 -306.74793 0 Loop time of 0.612071 on 1 procs for 528 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 = -306.746917193 -306.747930609 -306.747930609 Force two-norm initial, final = 0.410017 3.47126e-10 Force max component initial, final = 0.341079 2.65094e-10 Final line search alpha, max atom move = 1 2.65094e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49206 | 0.49206 | 0.49206 | 0.0 | 80.39 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 3.80 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 2.50 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.09 Other | | 0.08077 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5109 -306.70631 -306.70631 259.00273 290.79953 67.816419 418.39223 -306.70631 0 5200 -306.70829 -306.70829 -4.1128492 -3.1020278 -5.3946909 -3.8418289 -306.70829 0 5300 -306.70832 -306.70832 0.021764391 -0.80794139 0.044995494 0.82823907 -306.70832 0 5400 -306.70832 -306.70832 0.057704696 0.044375943 0.094542265 0.034195878 -306.70832 0 5500 -306.70832 -306.70832 0.062547165 0.059094689 0.071340743 0.057206063 -306.70832 0 5558 -306.70832 -306.70832 0.00012062577 6.6738317e-05 0.00023981222 5.5326757e-05 -306.70832 0 Loop time of 0.985232 on 1 procs for 449 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 = -306.706306506 -306.70832315 -306.70832315 Force two-norm initial, final = 0.623693 1.32794e-06 Force max component initial, final = 0.493969 2.97767e-07 Final line search alpha, max atom move = 1 2.97767e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81736 | 0.81736 | 0.81736 | 0.0 | 82.96 Neigh | 0.040541 | 0.040541 | 0.040541 | 0.0 | 4.11 Comm | 0.027032 | 0.027032 | 0.027032 | 0.0 | 2.74 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.05 Other | | 0.09969 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 5558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5558 -306.66045 -306.66045 300.04594 360.75614 65.317864 474.06382 -306.66045 0 5600 -306.66286 -306.66286 -2.5749245 6.6150598 -11.524485 -2.8153478 -306.66286 0 5700 -306.66299 -306.66299 2.7920732 1.9016656 3.5432991 2.9312549 -306.66299 0 5800 -306.66299 -306.66299 0.50870526 1.0262813 0.45637529 0.043459168 -306.66299 0 5900 -306.66299 -306.66299 0.096428133 0.055110333 0.17237003 0.061804035 -306.66299 0 6000 -306.66299 -306.66299 -0.015806338 -0.0098369942 -0.015684721 -0.0218973 -306.66299 0 6100 -306.66299 -306.66299 -0.0030366064 -0.0028294998 -0.0034372095 -0.00284311 -306.66299 0 6200 -306.66299 -306.66299 -0.00038842988 -0.00036871635 -0.00061250876 -0.00018406453 -306.66299 0 6300 -306.66299 -306.66299 9.2839887e-05 0.00012130609 6.5492891e-05 9.1720683e-05 -306.66299 0 6400 -306.66299 -306.66299 1.0449545e-07 4.3765878e-07 2.7837245e-07 -4.0254488e-07 -306.66299 0 6455 -306.66299 -306.66299 -4.5050612e-09 -3.470148e-09 -5.3041902e-09 -4.7408454e-09 -306.66299 0 Loop time of 1.68007 on 1 procs for 897 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 = -306.6604505 -306.662993742 -306.662993742 Force two-norm initial, final = 0.725273 1.09248e-11 Force max component initial, final = 0.559869 6.26833e-12 Final line search alpha, max atom move = 1 6.26833e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 88.14 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 0.81 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 1.57 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.013288 | 0.013288 | 0.013288 | 0.0 | 0.79 Other | | 0.1458 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 6455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6455 -306.61463 -306.61463 297.73521 366.91716 56.739292 469.54917 -306.61463 0 6500 -306.61689 -306.61689 -15.984266 7.6305473 11.431629 -67.014973 -306.61689 0 6600 -306.61707 -306.61707 4.8904882 0.52086144 12.433144 1.7174588 -306.61707 0 6700 -306.61707 -306.61707 -1.0666056 -1.0963063 -1.5212562 -0.58225415 -306.61707 0 6800 -306.61707 -306.61707 -0.44267974 -0.22767631 -0.35628959 -0.74407333 -306.61707 0 6900 -306.61707 -306.61707 -0.07551816 -0.097204707 -0.055277005 -0.074072769 -306.61707 0 7000 -306.61707 -306.61707 -0.0028060966 0.002606813 -0.0091090299 -0.001916073 -306.61707 0 7100 -306.61707 -306.61707 -0.004059782 -0.001387529 -0.0055138804 -0.0052779367 -306.61707 0 7200 -306.61707 -306.61707 2.2335639e-05 6.2838221e-05 0.00011471919 -0.00011055049 -306.61707 0 7300 -306.61707 -306.61707 -1.9969589e-06 -2.4317086e-06 -2.3583088e-06 -1.2008593e-06 -306.61707 0 7400 -306.61707 -306.61707 1.5604862e-09 1.094107e-09 2.5362709e-09 1.0510806e-09 -306.61707 0 7406 -306.61707 -306.61707 6.5606283e-10 -7.1754369e-09 5.7244458e-09 3.4191795e-09 -306.61707 0 Loop time of 1.65465 on 1 procs for 951 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 = -306.614626881 -306.617073294 -306.617073294 Force two-norm initial, final = 0.722964 1.25337e-11 Force max component initial, final = 0.554738 8.47772e-12 Final line search alpha, max atom move = 1 8.47772e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3554 | 1.3554 | 1.3554 | 0.0 | 81.91 Neigh | 0.095955 | 0.095955 | 0.095955 | 0.0 | 5.80 Comm | 0.046853 | 0.046853 | 0.046853 | 0.0 | 2.83 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.07 Other | | 0.1551 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 7406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7406 -306.5725 -306.5725 264.31904 320.4811 44.694461 427.78156 -306.5725 0 7500 -306.57441 -306.57441 -12.787709 -24.492709 -10.744528 -3.1258893 -306.57441 0 7600 -306.57443 -306.57443 1.129254 0.6530391 1.1864756 1.5482471 -306.57443 0 7700 -306.57443 -306.57443 0.41324228 0.96008788 0.27259173 0.0070472302 -306.57443 0 7800 -306.57443 -306.57443 -0.015788294 0.01780013 -0.055856454 -0.009308558 -306.57443 0 7900 -306.57443 -306.57443 -0.0039043272 -0.0047622527 -0.0051179556 -0.0018327733 -306.57443 0 8000 -306.57443 -306.57443 -0.00048140158 0.00023130882 -0.00048860985 -0.0011869037 -306.57443 0 8094 -306.57443 -306.57443 -0.0011196952 0.0019899928 -0.0028524186 -0.0024966598 -306.57443 0 Loop time of 1.03035 on 1 procs for 688 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 = -306.572500764 -306.574430233 -306.574430233 Force two-norm initial, final = 0.646225 5.1514e-06 Force max component initial, final = 0.505583 3.37334e-06 Final line search alpha, max atom move = 1 3.37334e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89568 | 0.89568 | 0.89568 | 0.0 | 86.93 Neigh | 0.032801 | 0.032801 | 0.032801 | 0.0 | 3.18 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 2.13 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.07 Other | | 0.079 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8094 -306.53657 -306.53657 211.16465 235.48576 30.773219 367.23497 -306.53657 0 8100 -306.53723 -306.53723 -134.28682 -125.70148 -282.15895 4.9999588 -306.53723 0 8200 -306.53783 -306.53783 -0.82160596 -0.66088454 -0.84076764 -0.96316569 -306.53783 0 8300 -306.53784 -306.53784 1.202565 0.69817997 1.4434413 1.4660738 -306.53784 0 8400 -306.53784 -306.53784 0.20484903 0.18900245 0.21323941 0.21230524 -306.53784 0 8500 -306.53784 -306.53784 -0.0039461695 -0.0053332199 -0.0021377091 -0.0043675796 -306.53784 0 8600 -306.53784 -306.53784 -1.6769157e-07 3.3574045e-07 6.1672753e-07 -1.4555427e-06 -306.53784 0 8682 -306.53784 -306.53784 -2.2452182e-09 -1.8690429e-09 -3.8753027e-09 -9.9130888e-10 -306.53784 0 Loop time of 1.13101 on 1 procs for 588 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 = -306.536568674 -306.537838314 -306.537838314 Force two-norm initial, final = 0.525019 8.85095e-12 Force max component initial, final = 0.434179 4.58424e-12 Final line search alpha, max atom move = 1 4.58424e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92279 | 0.92279 | 0.92279 | 0.0 | 81.59 Neigh | 0.08277 | 0.08277 | 0.08277 | 0.0 | 7.32 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 1.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.06 Other | | 0.1064 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 8682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8682 -306.5085 -306.5085 144.08835 122.56072 16.022587 293.68175 -306.5085 0 8700 -306.50896 -306.50896 11.439347 21.376616 21.490611 -8.549187 -306.50896 0 8800 -306.50915 -306.50915 -1.2035374 3.9266769 -7.2986486 -0.23864063 -306.50915 0 8900 -306.50916 -306.50916 -0.31195443 -0.061062751 -0.51420898 -0.36059155 -306.50916 0 9000 -306.50916 -306.50916 -0.16437178 -0.0085448933 -0.19136721 -0.29320322 -306.50916 0 9100 -306.50916 -306.50916 0.0012000823 -0.034015382 0.0062765962 0.031339033 -306.50916 0 9183 -306.50916 -306.50916 -0.0025727001 -0.00054339493 -0.0026790313 -0.0044956742 -306.50916 0 Loop time of 0.462369 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 = -306.508501784 -306.50916445 -306.50916445 Force two-norm initial, final = 0.380572 8.64045e-06 Force max component initial, final = 0.347324 5.31628e-06 Final line search alpha, max atom move = 1 5.31628e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37035 | 0.37035 | 0.37035 | 0.0 | 80.10 Neigh | 0.042447 | 0.042447 | 0.042447 | 0.0 | 9.18 Comm | 0.014053 | 0.014053 | 0.014053 | 0.0 | 3.04 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.09 Other | | 0.03499 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 9183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9183 -306.48907 -306.48907 60.739612 -15.516535 1.3390112 196.39636 -306.48907 0 9200 -306.48924 -306.48924 -37.516465 10.697106 -87.298448 -35.948052 -306.48924 0 9300 -306.4893 -306.4893 -2.8624089 -1.847132 -3.4740039 -3.2660908 -306.4893 0 9400 -306.48931 -306.48931 -0.045855884 0.18952028 -0.13838749 -0.18870045 -306.48931 0 9500 -306.48931 -306.48931 0.0010860911 0.045554103 0.0081303286 -0.050426159 -306.48931 0 9600 -306.48931 -306.48931 0.06050894 0.054725502 0.064420504 0.062380815 -306.48931 0 9700 -306.48931 -306.48931 -0.0020744531 -0.0024287748 -0.0020184167 -0.0017761677 -306.48931 0 9800 -306.48931 -306.48931 -1.8594658e-07 -8.2252807e-07 -9.4302188e-07 1.2077102e-06 -306.48931 0 9900 -306.48931 -306.48931 -3.3712433e-07 -2.7687407e-07 -3.4937301e-07 -3.8512592e-07 -306.48931 0 9979 -306.48931 -306.48931 2.779062e-09 1.2868447e-08 1.2179106e-08 -1.6710367e-08 -306.48931 0 Loop time of 0.88631 on 1 procs for 796 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 = -306.489074094 -306.489307237 -306.489307237 Force two-norm initial, final = 0.234363 3.67193e-11 Force max component initial, final = 0.232322 1.97638e-11 Final line search alpha, max atom move = 1 1.97638e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78929 | 0.78929 | 0.78929 | 0.0 | 89.05 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 1.63 Comm | 0.02006 | 0.02006 | 0.02006 | 0.0 | 2.26 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.08 Other | | 0.06165 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 9979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9979 -306.4781 -306.4781 -34.905638 -165.80247 -12.580414 73.665965 -306.4781 0 10000 -306.47826 -306.47826 -2.5152789 -3.5332052 -3.0915985 -0.92103298 -306.47826 0 10100 -306.47826 -306.47826 -0.36365487 -0.56720779 0.18608095 -0.70983776 -306.47826 0 10200 -306.47827 -306.47827 -0.077498766 -0.42905408 -0.1011374 0.29769519 -306.47827 0 10300 -306.47827 -306.47827 0.029299415 0.029059956 0.035162614 0.023675676 -306.47827 0 10400 -306.47827 -306.47827 0.00019715159 0.0027461485 -0.00063764677 -0.001517047 -306.47827 0 10500 -306.47827 -306.47827 -5.8670974e-05 -6.1725164e-05 -0.00011098716 -3.3006012e-06 -306.47827 0 10524 -306.47827 -306.47827 0.00018389483 8.7923181e-05 0.00020589096 0.00025787034 -306.47827 0 Loop time of 0.97199 on 1 procs for 545 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 = -306.478097492 -306.478265884 -306.478265884 Force two-norm initial, final = 0.21967 4.0535e-07 Force max component initial, final = 0.196153 3.0501e-07 Final line search alpha, max atom move = 1 3.0501e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83582 | 0.83582 | 0.83582 | 0.0 | 85.99 Neigh | 0.0092356 | 0.0092356 | 0.0092356 | 0.0 | 0.95 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 1.36 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.1131 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10524 -306.47513 -306.47513 -126.65714 -297.58375 -25.422106 -56.96557 -306.47513 0 10600 -306.47571 -306.47571 -0.4365521 -0.57677936 -0.61999138 -0.11288556 -306.47571 0 10700 -306.47571 -306.47571 -0.042928587 -0.14012519 -0.10429275 0.11563218 -306.47571 0 10800 -306.47571 -306.47571 -0.0010296716 0.0035582199 0.078316081 -0.084963316 -306.47571 0 10859 -306.47571 -306.47571 -0.0012239828 -0.0049196158 -0.018026256 0.019273923 -306.47571 0 Loop time of 0.625367 on 1 procs for 335 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 = -306.47512506 -306.475714384 -306.475714384 Force two-norm initial, final = 0.368173 3.18396e-05 Force max component initial, final = 0.352039 2.2796e-05 Final line search alpha, max atom move = 1 2.2796e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50259 | 0.50259 | 0.50259 | 0.0 | 80.37 Neigh | 0.051333 | 0.051333 | 0.051333 | 0.0 | 8.21 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 3.53 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.05 Other | | 0.04898 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 10859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10859 -306.47997 -306.47997 -197.45569 -379.99984 -37.151092 -175.21613 -306.47997 0 10900 -306.48123 -306.48123 2.3401534 14.440272 -35.281674 27.861863 -306.48123 0 11000 -306.48134 -306.48134 -0.31872336 -2.2720096 -1.1516073 2.4674469 -306.48134 0 11100 -306.48134 -306.48134 0.17911097 -0.070381071 -4.089735 4.697449 -306.48134 0 11200 -306.48134 -306.48134 0.0064829026 0.066418596 0.0023307432 -0.049300631 -306.48134 0 11300 -306.48134 -306.48134 -0.019508467 -0.019424541 -0.021140922 -0.017959938 -306.48134 0 11400 -306.48134 -306.48134 -0.00032090439 -0.00034396629 -0.00027121437 -0.00034753251 -306.48134 0 11500 -306.48134 -306.48134 -9.2177445e-06 -6.0505489e-06 -1.0311908e-05 -1.1290777e-05 -306.48134 0 11600 -306.48134 -306.48134 -4.2340464e-07 -4.0153182e-07 -4.3235889e-07 -4.3632323e-07 -306.48134 0 11700 -306.48134 -306.48134 3.7784382e-08 1.4708667e-08 3.561808e-08 6.30264e-08 -306.48134 0 11720 -306.48134 -306.48134 3.2085198e-09 4.1201787e-09 2.9917858e-09 2.513595e-09 -306.48134 0 Loop time of 1.4636 on 1 procs for 861 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 = -306.479973124 -306.48134147 -306.48134147 Force two-norm initial, final = 0.508305 1.21564e-11 Force max component initial, final = 0.449436 4.87329e-12 Final line search alpha, max atom move = 1 4.87329e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 88.27 Neigh | 0.03224 | 0.03224 | 0.03224 | 0.0 | 2.20 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 1.47 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1171 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11720 -306.49219 -306.49219 -235.71041 -395.00656 -47.699756 -264.42492 -306.49219 0 11800 -306.49426 -306.49426 -0.78146798 0.69852339 -2.0849106 -0.95801667 -306.49426 0 11900 -306.49431 -306.49431 0.12598791 -0.031653605 0.45867291 -0.04905557 -306.49431 0 12000 -306.49431 -306.49431 0.40366345 0.44808942 0.37009003 0.39281092 -306.49431 0 12100 -306.49431 -306.49431 -0.0058737945 -0.0040094106 -0.0051613956 -0.0084505771 -306.49431 0 12200 -306.49431 -306.49431 -4.4877956e-05 0.00021254907 0.00022681158 -0.00057399451 -306.49431 0 12300 -306.49431 -306.49431 1.475088e-05 1.8013222e-05 1.8458442e-05 7.7809754e-06 -306.49431 0 12400 -306.49431 -306.49431 5.8915131e-08 1.4185732e-07 9.3101479e-08 -5.8213404e-08 -306.49431 0 12500 -306.49431 -306.49431 2.1013114e-09 1.5620489e-09 2.1377568e-09 2.6041286e-09 -306.49431 0 12524 -306.49431 -306.49431 1.45073e-09 2.1827653e-09 1.1706997e-09 9.9872491e-10 -306.49431 0 Loop time of 0.919267 on 1 procs for 804 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 = -306.492194751 -306.494307536 -306.494307536 Force two-norm initial, final = 0.578411 4.03163e-12 Force max component initial, final = 0.467009 2.58043e-12 Final line search alpha, max atom move = 1 2.58043e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76564 | 0.76564 | 0.76564 | 0.0 | 83.29 Neigh | 0.021076 | 0.021076 | 0.021076 | 0.0 | 2.29 Comm | 0.047094 | 0.047094 | 0.047094 | 0.0 | 5.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.09 Other | | 0.08449 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 12524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12524 -306.50981 -306.50981 -231.33293 -335.3429 -56.544466 -302.11143 -306.50981 0 12600 -306.51199 -306.51199 -10.662455 -8.083142 -48.473945 24.569722 -306.51199 0 12700 -306.51208 -306.51208 0.87844918 0.96873385 0.75984501 0.90676867 -306.51208 0 12800 -306.51208 -306.51208 0.12221935 -0.36449545 0.22694547 0.50420803 -306.51208 0 12900 -306.51208 -306.51208 -0.78342452 -0.78473326 -1.1221629 -0.44337741 -306.51208 0 13000 -306.51208 -306.51208 -0.022088625 -0.036260465 0.051621995 -0.081627406 -306.51208 0 13100 -306.51208 -306.51208 -0.0015977699 -0.0018032704 -0.0014095776 -0.0015804617 -306.51208 0 13200 -306.51208 -306.51208 0.00021711485 0.00033835114 0.00012402973 0.00018896367 -306.51208 0 13230 -306.51208 -306.51208 2.782248e-08 -1.4475812e-07 -1.2147575e-06 1.442983e-06 -306.51208 0 Loop time of 1.13613 on 1 procs for 706 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -306.509812461 -306.512082672 -306.512082672 Force two-norm initial, final = 0.551964 5.46206e-09 Force max component initial, final = 0.396282 1.70525e-09 Final line search alpha, max atom move = 0.5 8.52623e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96583 | 0.96583 | 0.96583 | 0.0 | 85.01 Neigh | 0.035522 | 0.035522 | 0.035522 | 0.0 | 3.13 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 1.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.113 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 13230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13230 -306.52804 -306.52804 -178.84312 -209.43489 -61.541046 -265.55342 -306.52804 0 13300 -306.5295 -306.5295 -58.95831 -65.926236 -43.363207 -67.585486 -306.5295 0 13400 -306.5296 -306.5296 -4.8355555 -2.999051 -3.5759396 -7.9316758 -306.5296 0 13500 -306.5296 -306.5296 -0.71612504 -0.32925414 -1.2284304 -0.59069054 -306.5296 0 13600 -306.5296 -306.5296 -3.3883349 -3.423311 -2.8263031 -3.9153906 -306.5296 0 13700 -306.5296 -306.5296 -0.12184826 0.010835159 -0.084476877 -0.29190305 -306.5296 0 13800 -306.5296 -306.5296 -0.075614009 -0.038784552 -0.11062918 -0.077428299 -306.5296 0 13820 -306.5296 -306.5296 -0.022541083 0.017834852 -0.069536303 -0.015921798 -306.5296 0 Loop time of 1.19164 on 1 procs for 590 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 = -306.528042725 -306.529597762 -306.529597762 Force two-norm initial, final = 0.418993 9.00075e-05 Force max component initial, final = 0.313659 8.20856e-05 Final line search alpha, max atom move = 1 8.20856e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92402 | 0.92402 | 0.92402 | 0.0 | 77.54 Neigh | 0.12643 | 0.12643 | 0.12643 | 0.0 | 10.61 Comm | 0.017584 | 0.017584 | 0.017584 | 0.0 | 1.48 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.05 Other | | 0.1229 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 13820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13820 -306.53957 -306.53957 -86.281176 -53.171238 -59.375047 -146.29724 -306.53957 0 13900 -306.54002 -306.54002 -1.1854708 1.0387313 1.2768504 -5.8719941 -306.54002 0 14000 -306.54003 -306.54003 2.7538916 0.38616174 5.8607854 2.0147275 -306.54003 0 14100 -306.54003 -306.54003 0.46814141 0.025386456 0.85942703 0.51961073 -306.54003 0 14200 -306.54003 -306.54003 0.14556123 0.11498538 0.0079276181 0.31377069 -306.54003 0 14300 -306.54003 -306.54003 0.77060962 -0.26408446 1.2608433 1.31507 -306.54003 0 14400 -306.54003 -306.54003 0.12935465 0.19261532 -0.060383493 0.25583212 -306.54003 0 14500 -306.54003 -306.54003 0.33221806 0.44766332 0.65394937 -0.10495852 -306.54003 0 14600 -306.54003 -306.54003 -0.017983697 -0.09436505 -0.035450072 0.07586403 -306.54003 0 14700 -306.54003 -306.54003 0.014053308 0.010096861 0.0097442465 0.022318816 -306.54003 0 14800 -306.54003 -306.54003 -0.00011441564 -0.00013020906 -0.00012555264 -8.7485231e-05 -306.54003 0 14900 -306.54003 -306.54003 2.7801021e-06 -1.1735945e-05 -0.00015920937 0.00017928562 -306.54003 0 15000 -306.54003 -306.54003 -3.3813487e-07 -2.6449223e-07 -3.8272152e-07 -3.6719086e-07 -306.54003 0 15100 -306.54003 -306.54003 3.6536488e-09 4.6695011e-10 5.9476235e-09 4.5463727e-09 -306.54003 0 15157 -306.54003 -306.54003 -3.3501792e-10 -9.5562979e-10 4.5914193e-10 -5.085659e-10 -306.54003 0 Loop time of 1.98639 on 1 procs for 1337 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 = -306.539565979 -306.540034309 -306.540034309 Force two-norm initial, final = 0.20491 1.73226e-12 Force max component initial, final = 0.172734 1.12806e-12 Final line search alpha, max atom move = 1 1.12806e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6618 | 1.6618 | 1.6618 | 0.0 | 83.66 Neigh | 0.051427 | 0.051427 | 0.051427 | 0.0 | 2.59 Comm | 0.094913 | 0.094913 | 0.094913 | 0.0 | 4.78 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.07 Other | | 0.1766 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 15157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15157 -306.53707 -306.53707 16.740771 59.427354 -45.728123 36.523082 -306.53707 0 15200 -306.53715 -306.53715 2.4912211 0.79969454 3.9658421 2.7081268 -306.53715 0 15300 -306.53716 -306.53716 -0.18221939 -0.41222321 1.4495661 -1.584001 -306.53716 0 15400 -306.53716 -306.53716 -0.14759241 -0.27604145 0.16770479 -0.33444058 -306.53716 0 15480 -306.53716 -306.53716 0.00073319045 0.013319447 -0.013310589 0.0021907136 -306.53716 0 Loop time of 0.495938 on 1 procs for 323 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 = -306.537074237 -306.537164932 -306.537164932 Force two-norm initial, final = 0.101588 4.73366e-05 Force max component initial, final = 0.0701529 1.57229e-05 Final line search alpha, max atom move = 1 1.57229e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44809 | 0.44809 | 0.44809 | 0.0 | 90.35 Neigh | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.29 Comm | 0.0074112 | 0.0074112 | 0.0074112 | 0.0 | 1.49 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.07 Other | | 0.0386 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15480 -306.51668 -306.51668 122.98722 122.33248 -6.1447589 252.77394 -306.51668 0 15500 -306.51762 -306.51762 -15.525381 -13.461448 -36.0578 2.9431041 -306.51762 0 15600 -306.51793 -306.51793 36.084014 18.440029 59.881145 29.930869 -306.51793 0 15700 -306.51795 -306.51795 0.67857151 0.58904703 0.2116017 1.2350658 -306.51795 0 15800 -306.51795 -306.51795 0.73377908 -0.28687898 1.6601134 0.82810285 -306.51795 0 15900 -306.51795 -306.51795 -0.39107256 -0.43898975 -0.51936002 -0.21486789 -306.51795 0 16000 -306.51795 -306.51795 -0.0007235128 0.011983741 0.0076983498 -0.021852629 -306.51795 0 16100 -306.51795 -306.51795 0.0024391988 0.0018663864 0.0028116504 0.0026395595 -306.51795 0 16200 -306.51795 -306.51795 2.2182993e-05 2.5449923e-05 1.9649466e-05 2.1449591e-05 -306.51795 0 16300 -306.51795 -306.51795 2.1874105e-07 -3.5532942e-07 4.5043755e-07 5.6111501e-07 -306.51795 0 16317 -306.51795 -306.51795 -1.9109674e-06 -2.2383513e-06 -1.8147276e-06 -1.6798232e-06 -306.51795 0 Loop time of 1.14806 on 1 procs for 837 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 = -306.516682603 -306.517949937 -306.517949937 Force two-norm initial, final = 0.345586 3.94878e-09 Force max component initial, final = 0.298406 2.64322e-09 Final line search alpha, max atom move = 1 2.64322e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 88.90 Neigh | 0.02605 | 0.02605 | 0.02605 | 0.0 | 2.27 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 1.93 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.07 Other | | 0.07832 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 16317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16317 -306.481 -306.481 223.90206 162.89791 52.050809 456.75745 -306.481 0 16400 -306.48488 -306.48488 9.9072414 7.295919 13.902729 8.5230761 -306.48488 0 16500 -306.48501 -306.48501 2.3835206 -0.98232033 7.199914 0.93296819 -306.48501 0 16600 -306.48502 -306.48502 -0.25970329 -0.26565068 -0.2321425 -0.2813167 -306.48502 0 16700 -306.48502 -306.48502 -0.095349962 -0.079963928 -0.099246525 -0.10683943 -306.48502 0 16800 -306.48502 -306.48502 -0.00088557623 -0.00137485 -0.00070812318 -0.00057375548 -306.48502 0 16900 -306.48502 -306.48502 -5.1993828e-05 0.00067180043 -0.0010104198 0.00018263786 -306.48502 0 17000 -306.48502 -306.48502 -4.386079e-07 -1.2213642e-06 2.1612997e-07 -3.1058942e-07 -306.48502 0 17100 -306.48502 -306.48502 -1.5735011e-07 -1.3011959e-07 -1.7884084e-07 -1.6308988e-07 -306.48502 0 17200 -306.48502 -306.48502 -1.0497612e-08 -7.4014848e-09 -3.4160374e-09 -2.0675313e-08 -306.48502 0 17230 -306.48502 -306.48502 -6.7153818e-09 -5.7623929e-09 -6.656962e-09 -7.7267906e-09 -306.48502 0 Loop time of 1.18917 on 1 procs for 913 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480997468 -306.485016708 -306.485016708 Force two-norm initial, final = 0.602079 1.4056e-11 Force max component initial, final = 0.539366 9.12167e-12 Final line search alpha, max atom move = 1 9.12167e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98464 | 0.98464 | 0.98464 | 0.0 | 82.80 Neigh | 0.067447 | 0.067447 | 0.067447 | 0.0 | 5.67 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 1.99 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.07 Other | | 0.1123 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 17230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17230 -306.43872 -306.43872 293.4883 179.7878 107.58176 593.09536 -306.43872 0 17300 -306.44547 -306.44547 -5.1722382 -1.4071525 -8.1553976 -5.9541646 -306.44547 0 17400 -306.4457 -306.4457 -6.2095342 5.0112459 -5.2919454 -18.347903 -306.4457 0 17500 -306.44572 -306.44572 -0.65900934 -0.74651851 -1.0918865 -0.13862297 -306.44572 0 17600 -306.44572 -306.44572 2.4902067 2.5775371 2.7817576 2.1113253 -306.44572 0 17700 -306.44572 -306.44572 0.058044401 -0.0093396269 0.087107732 0.096365097 -306.44572 0 17800 -306.44572 -306.44572 0.041330416 0.13453544 -0.037011644 0.026467447 -306.44572 0 17900 -306.44572 -306.44572 0.026973517 -0.02572243 0.078851884 0.027791096 -306.44572 0 17995 -306.44572 -306.44572 -0.014522044 -0.016557979 -0.013475506 -0.013532647 -306.44572 0 Loop time of 1.4027 on 1 procs for 765 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 = -306.438716293 -306.44572109 -306.44572109 Force two-norm initial, final = 0.7797 3.86394e-05 Force max component initial, final = 0.700723 1.95804e-05 Final line search alpha, max atom move = 1 1.95804e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.177 | 1.177 | 1.177 | 0.0 | 83.91 Neigh | 0.092436 | 0.092436 | 0.092436 | 0.0 | 6.59 Comm | 0.047107 | 0.047107 | 0.047107 | 0.0 | 3.36 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.08536 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 125 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 : 17995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17995 -306.39923 -306.39923 318.84456 177.38654 147.11075 632.03639 -306.39923 0 18000 -306.40411 -306.40411 -53.638923 -143.59472 -95.4729 78.150853 -306.40411 0 18100 -306.40766 -306.40766 5.474916 10.195739 1.3704857 4.8585233 -306.40766 0 18200 -306.40771 -306.40771 -0.13038495 -0.10668385 -0.17106 -0.113411 -306.40771 0 18300 -306.40771 -306.40771 -0.022052092 -0.16819406 0.29941365 -0.19737587 -306.40771 0 18400 -306.40771 -306.40771 0.12442228 0.08165848 0.15637707 0.13523129 -306.40771 0 18500 -306.40771 -306.40771 -0.00057602472 -1.6291468e-05 -0.00069078721 -0.0010209955 -306.40771 0 18600 -306.40771 -306.40771 -6.7347225e-06 5.1446878e-05 -6.0438025e-05 -1.121302e-05 -306.40771 0 18665 -306.40771 -306.40771 -0.00014508539 -0.00081912931 0.00023608645 0.0001477867 -306.40771 0 Loop time of 1.0461 on 1 procs for 670 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 = -306.399234878 -306.40771476 -306.40771476 Force two-norm initial, final = 0.839345 1.03898e-06 Force max component initial, final = 0.747239 9.6935e-07 Final line search alpha, max atom move = 1 9.6935e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88646 | 0.88646 | 0.88646 | 0.0 | 84.74 Neigh | 0.058924 | 0.058924 | 0.058924 | 0.0 | 5.63 Comm | 0.018513 | 0.018513 | 0.018513 | 0.0 | 1.77 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.06 Other | | 0.08142 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 18665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18665 -306.36732 -306.36732 305.10458 160.95839 165.88734 588.468 -306.36732 0 18700 -306.37464 -306.37464 30.826943 -7.4607661 63.475871 36.465723 -306.37464 0 18800 -306.37535 -306.37535 14.305401 17.972059 23.619031 1.3251129 -306.37535 0 18900 -306.3754 -306.3754 0.7912409 0.060694822 2.531724 -0.21869607 -306.3754 0 19000 -306.3754 -306.3754 0.73069875 1.3038001 0.86771794 0.020578166 -306.3754 0 19100 -306.3754 -306.3754 -0.69572841 -0.70463268 -0.61486185 -0.7676907 -306.3754 0 19200 -306.3754 -306.3754 -0.30160822 0.12380792 -0.59063125 -0.43800132 -306.3754 0 19300 -306.3754 -306.3754 -0.20355605 -0.32031547 -0.20557806 -0.084774619 -306.3754 0 19400 -306.3754 -306.3754 -0.001291979 -0.034907191 -0.028658566 0.05968982 -306.3754 0 19500 -306.3754 -306.3754 -0.0057065087 -0.0049054631 -0.0057008277 -0.0065132352 -306.3754 0 19600 -306.3754 -306.3754 0.00029522505 0.0001698305 0.00019624434 0.00051960032 -306.3754 0 19700 -306.3754 -306.3754 -5.7444843e-05 -5.6028827e-05 -5.1606381e-05 -6.469932e-05 -306.3754 0 19800 -306.3754 -306.3754 1.4934262e-08 2.9378929e-09 1.2122994e-07 -7.936505e-08 -306.3754 0 19852 -306.3754 -306.3754 -6.8700037e-11 2.1326434e-09 1.2070201e-09 -3.5457635e-09 -306.3754 0 Loop time of 1.87171 on 1 procs for 1187 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 = -306.367324548 -306.375400577 -306.375400577 Force two-norm initial, final = 0.796639 1.29368e-11 Force max component initial, final = 0.696231 4.19468e-12 Final line search alpha, max atom move = 1 4.19468e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5155 | 1.5155 | 1.5155 | 0.0 | 80.97 Neigh | 0.10211 | 0.10211 | 0.10211 | 0.0 | 5.46 Comm | 0.065572 | 0.065572 | 0.065572 | 0.0 | 3.50 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.07 Other | | 0.1871 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19852 -306.34317 -306.34317 269.30531 136.005 165.8136 506.09733 -306.34317 0 19900 -306.34964 -306.34964 -5.7403441 7.559976 -15.28852 -9.4924886 -306.34964 0 20000 -306.3499 -306.3499 7.4514343 11.252433 -3.3952217 14.497092 -306.3499 0 20100 -306.3499 -306.3499 0.73723517 1.5565361 -0.4209088 1.0760782 -306.3499 0 20200 -306.3499 -306.3499 1.4831044 1.9616134 -0.64780593 3.1355059 -306.3499 0 20300 -306.3499 -306.3499 -0.030129566 0.10367193 -0.2405037 0.046443077 -306.3499 0 20400 -306.3499 -306.3499 0.00069585706 -0.0024346784 0.017763825 -0.013241576 -306.3499 0 20500 -306.3499 -306.3499 -2.2297049e-06 -5.8586337e-05 -9.2643914e-05 0.00014454114 -306.3499 0 20600 -306.3499 -306.3499 -4.2265532e-07 2.4604452e-06 -2.7124225e-06 -1.0159886e-06 -306.3499 0 20700 -306.3499 -306.3499 -1.2405271e-08 3.0668343e-09 -3.1411255e-08 -8.8713926e-09 -306.3499 0 20782 -306.3499 -306.3499 1.3760251e-09 1.4836246e-09 2.311243e-09 3.3320772e-10 -306.3499 0 Loop time of 1.18667 on 1 procs for 930 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 = -306.343174717 -306.349900399 -306.349900399 Force two-norm initial, final = 0.701779 4.40833e-12 Force max component initial, final = 0.599171 2.73748e-12 Final line search alpha, max atom move = 1 2.73748e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98111 | 0.98111 | 0.98111 | 0.0 | 82.68 Neigh | 0.032664 | 0.032664 | 0.032664 | 0.0 | 2.75 Comm | 0.070222 | 0.070222 | 0.070222 | 0.0 | 5.92 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.08 Other | | 0.1015 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20782 -306.32544 -306.32544 228.4451 109.45784 151.28164 424.59581 -306.32544 0 20800 -306.33017 -306.33017 37.886536 64.405278 71.39662 -22.142291 -306.33017 0 20900 -306.33071 -306.33071 -0.71625097 5.0067212 -5.4050592 -1.7504149 -306.33071 0 21000 -306.33072 -306.33072 -0.091679996 -0.13475736 -0.69129862 0.55101599 -306.33072 0 21100 -306.33072 -306.33072 -0.18525016 -0.065200776 -0.19436993 -0.29617979 -306.33072 0 21200 -306.33072 -306.33072 -0.084610111 -0.13004941 -0.087577423 -0.036203498 -306.33072 0 21300 -306.33072 -306.33072 -0.0001281417 0.0017453048 0.016164504 -0.018294234 -306.33072 0 21400 -306.33072 -306.33072 0.011519165 0.016312498 0.011951648 0.0062933498 -306.33072 0 21500 -306.33072 -306.33072 0.00034802701 0.0012125473 -0.00047240126 0.00030393505 -306.33072 0 21600 -306.33072 -306.33072 -4.9223142e-05 -1.9178196e-05 0.00021437325 -0.00034286447 -306.33072 0 21700 -306.33072 -306.33072 -1.2694714e-06 -1.6027685e-06 -9.5576293e-07 -1.2498828e-06 -306.33072 0 21800 -306.33072 -306.33072 -2.2577018e-09 -3.0771673e-09 -3.0992117e-09 -5.9672648e-10 -306.33072 0 21891 -306.33072 -306.33072 1.4249863e-09 1.9516274e-09 1.4377504e-09 8.8558106e-10 -306.33072 0 Loop time of 1.81539 on 1 procs for 1109 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 = -306.325441133 -306.330720936 -306.330720936 Force two-norm initial, final = 0.600613 3.73957e-12 Force max component initial, final = 0.50296 2.31305e-12 Final line search alpha, max atom move = 1 2.31305e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4807 | 1.4807 | 1.4807 | 0.0 | 81.56 Neigh | 0.08822 | 0.08822 | 0.08822 | 0.0 | 4.86 Comm | 0.043261 | 0.043261 | 0.043261 | 0.0 | 2.38 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.06 Other | | 0.2018 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21891 -306.31286 -306.31286 198.29996 100.37024 126.51556 368.01409 -306.31286 0 21900 -306.31625 -306.31625 -163.54031 -0.30683085 -174.97396 -315.34013 -306.31625 0 22000 -306.31695 -306.31695 -9.6669622 -27.173791 7.0580178 -8.8851131 -306.31695 0 22100 -306.31696 -306.31696 -0.36085 -0.91357768 0.1717311 -0.34070341 -306.31696 0 22200 -306.31696 -306.31696 -0.97261867 -1.078009 -0.30265231 -1.5371947 -306.31696 0 22300 -306.31696 -306.31696 0.33822888 0.29685808 0.35597602 0.36185252 -306.31696 0 22337 -306.31696 -306.31696 -0.015852179 -0.015139853 -0.051082441 0.018665758 -306.31696 0 Loop time of 0.554227 on 1 procs for 446 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 = -306.312860633 -306.316961858 -306.316961858 Force two-norm initial, final = 0.524327 9.31257e-05 Force max component initial, final = 0.436136 6.05556e-05 Final line search alpha, max atom move = 1 6.05556e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47302 | 0.47302 | 0.47302 | 0.0 | 85.35 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 5.32 Comm | 0.013447 | 0.013447 | 0.013447 | 0.0 | 2.43 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.09 Other | | 0.03772 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 61 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 : 22337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22337 -306.30438 -306.30438 185.40144 118.73965 95.161594 342.30309 -306.30438 0 22400 -306.30753 -306.30753 -6.3764577 -26.861388 22.087631 -14.355616 -306.30753 0 22500 -306.30761 -306.30761 2.2278829 3.9612681 1.471752 1.2506286 -306.30761 0 22600 -306.30762 -306.30762 0.06230534 0.058324042 0.06932634 0.059265638 -306.30762 0 22700 -306.30762 -306.30762 -0.013669345 -0.023147274 -0.0086785133 -0.0091822466 -306.30762 0 22747 -306.30762 -306.30762 0.00070231856 0.0006445415 0.0010607952 0.00040161896 -306.30762 0 Loop time of 0.866398 on 1 procs for 410 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 = -306.304377593 -306.307615624 -306.307615624 Force two-norm initial, final = 0.485204 2.02167e-06 Force max component initial, final = 0.405825 1.25804e-06 Final line search alpha, max atom move = 1 1.25804e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73292 | 0.73292 | 0.73292 | 0.0 | 84.59 Neigh | 0.051393 | 0.051393 | 0.051393 | 0.0 | 5.93 Comm | 0.013408 | 0.013408 | 0.013408 | 0.0 | 1.55 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.05 Other | | 0.06812 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 22747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22747 -306.29918 -306.29918 177.10406 139.49386 60.414624 331.40371 -306.29918 0 22800 -306.30159 -306.30159 -15.826323 -21.049776 19.294475 -45.723668 -306.30159 0 22900 -306.3017 -306.3017 26.259902 13.695601 21.07759 44.006515 -306.3017 0 23000 -306.30171 -306.30171 0.13070354 -0.98618162 0.70816901 0.67012322 -306.30171 0 23100 -306.30171 -306.30171 0.0079852723 -0.060605949 0.12843 -0.043868236 -306.30171 0 23200 -306.30171 -306.30171 -5.4178258e-07 0.0012753279 -0.00098220906 -0.00029474415 -306.30171 0 23300 -306.30171 -306.30171 -7.6750873e-07 -6.9027752e-07 -1.5243576e-06 -8.789101e-08 -306.30171 0 23355 -306.30171 -306.30171 -1.453682e-07 -1.4845507e-07 -1.7896185e-07 -1.0868768e-07 -306.30171 0 Loop time of 1.30743 on 1 procs for 608 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 = -306.299180528 -306.301710144 -306.301710144 Force two-norm initial, final = 0.464629 3.39086e-10 Force max component initial, final = 0.393045 2.12324e-10 Final line search alpha, max atom move = 1 2.12324e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 80.40 Neigh | 0.099446 | 0.099446 | 0.099446 | 0.0 | 7.61 Comm | 0.035773 | 0.035773 | 0.035773 | 0.0 | 2.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.1203 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 23355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23355 -306.29634 -306.29634 153.27391 136.13094 24.117072 299.57373 -306.29634 0 23400 -306.29807 -306.29807 -22.171687 -16.579447 -45.673945 -4.2616689 -306.29807 0 23500 -306.29813 -306.29813 -1.3192699 2.2811031 -1.7631961 -4.4757168 -306.29813 0 23600 -306.29813 -306.29813 0.043228767 0.019158361 0.051148328 0.059379614 -306.29813 0 23700 -306.29813 -306.29813 0.003279853 -0.0031402739 0.0099052425 0.0030745903 -306.29813 0 23800 -306.29813 -306.29813 4.4689671e-06 8.6288071e-05 -0.0002180924 0.00014521123 -306.29813 0 23900 -306.29813 -306.29813 2.2809657e-07 6.4451376e-07 -1.0217814e-07 1.4195408e-07 -306.29813 0 23974 -306.29813 -306.29813 3.9007133e-08 3.6980659e-08 2.672881e-08 5.331193e-08 -306.29813 0 Loop time of 0.683113 on 1 procs for 619 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 = -306.296341396 -306.298130724 -306.298130724 Force two-norm initial, final = 0.416164 9.13966e-11 Force max component initial, final = 0.355415 6.32519e-11 Final line search alpha, max atom move = 1 6.32519e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54417 | 0.54417 | 0.54417 | 0.0 | 79.66 Neigh | 0.076616 | 0.076616 | 0.076616 | 0.0 | 11.22 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 2.24 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.09 Other | | 0.04634 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 23974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23974 -306.29434 -306.29434 111.75885 105.71818 -9.3845994 238.94296 -306.29434 0 24000 -306.29534 -306.29534 3.7084054 0.58123884 5.2337834 5.3101939 -306.29534 0 24100 -306.29542 -306.29542 -0.0034952631 0.11989375 -0.19581861 0.065439078 -306.29542 0 24200 -306.29542 -306.29542 -0.0028324266 -0.024481362 0.030449943 -0.01446586 -306.29542 0 24300 -306.29542 -306.29542 0.014752726 0.013498824 0.013202767 0.017556586 -306.29542 0 24400 -306.29542 -306.29542 1.5218992e-05 4.7412122e-05 1.0760724e-05 -1.2515868e-05 -306.29542 0 24500 -306.29542 -306.29542 -2.043135e-06 -1.8965609e-06 -1.5677194e-06 -2.6651246e-06 -306.29542 0 24600 -306.29542 -306.29542 -3.9511048e-09 -1.1374073e-09 1.0187114e-09 -1.1734619e-08 -306.29542 0 24700 -306.29542 -306.29542 2.494068e-09 1.7494853e-09 3.6744322e-09 2.0582865e-09 -306.29542 0 24722 -306.29542 -306.29542 2.8492234e-09 1.6756763e-09 2.2434286e-09 4.6285651e-09 -306.29542 0 Loop time of 1.0957 on 1 procs for 748 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 = -306.294337547 -306.295421638 -306.295421638 Force two-norm initial, final = 0.329404 7.37532e-12 Force max component initial, final = 0.283564 5.49298e-12 Final line search alpha, max atom move = 1 5.49298e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97144 | 0.97144 | 0.97144 | 0.0 | 88.66 Neigh | 0.02983 | 0.02983 | 0.02983 | 0.0 | 2.72 Comm | 0.019287 | 0.019287 | 0.019287 | 0.0 | 1.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.07 Other | | 0.07426 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 33 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 : 24722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24722 -306.29196 -306.29196 71.366272 70.45316 -33.479502 177.12516 -306.29196 0 24800 -306.29253 -306.29253 -5.6856365 -18.139895 -2.996843 4.0798285 -306.29253 0 24900 -306.29254 -306.29254 -0.038106643 -0.0409869 -0.018648855 -0.054684175 -306.29254 0 25000 -306.29254 -306.29254 -0.0056998765 -0.020925253 0.0023670793 0.0014585441 -306.29254 0 25100 -306.29254 -306.29254 -3.9379676e-05 0.0011060465 0.0011125552 -0.0023367408 -306.29254 0 25200 -306.29254 -306.29254 -3.9065604e-08 2.7605648e-06 -1.0354722e-08 -2.8674069e-06 -306.29254 0 25275 -306.29254 -306.29254 -4.9699434e-09 1.1451016e-08 -8.0566081e-09 -1.8304238e-08 -306.29254 0 Loop time of 0.517224 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.291959104 -306.292538736 -306.292538736 Force two-norm initial, final = 0.243669 3.32028e-11 Force max component initial, final = 0.210246 2.17266e-11 Final line search alpha, max atom move = 1 2.17266e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4409 | 0.4409 | 0.4409 | 0.0 | 85.24 Neigh | 0.015687 | 0.015687 | 0.015687 | 0.0 | 3.03 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 2.93 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.10 Other | | 0.04484 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 25275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25275 -306.28921 -306.28921 40.877439 46.305588 -45.074079 121.40081 -306.28921 0 25300 -306.28945 -306.28945 -3.404726 3.9679938 7.4778014 -21.659973 -306.28945 0 25400 -306.28948 -306.28948 0.18272725 0.26829969 -0.33250801 0.61239008 -306.28948 0 25500 -306.28948 -306.28948 -0.048431519 -0.046653326 -0.055932832 -0.042708398 -306.28948 0 25600 -306.28948 -306.28948 -0.054579373 -0.033736128 -0.038290708 -0.091711284 -306.28948 0 25700 -306.28948 -306.28948 0.00016194458 -0.00074692074 -0.0001614534 0.0013942079 -306.28948 0 25800 -306.28948 -306.28948 3.2992686e-06 -0.00011831495 8.8134199e-05 4.0078553e-05 -306.28948 0 25843 -306.28948 -306.28948 -3.4436669e-07 4.0495379e-08 -2.6124798e-07 -8.1234747e-07 -306.28948 0 Loop time of 0.79467 on 1 procs for 568 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 = -306.289214068 -306.289475902 -306.289475902 Force two-norm initial, final = 0.172023 1.77992e-09 Force max component initial, final = 0.144121 9.64353e-10 Final line search alpha, max atom move = 1 9.64353e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69961 | 0.69961 | 0.69961 | 0.0 | 88.04 Neigh | 0.01506 | 0.01506 | 0.01506 | 0.0 | 1.90 Comm | 0.01602 | 0.01602 | 0.01602 | 0.0 | 2.02 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.07 Other | | 0.06331 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 25843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25843 -306.28706 -306.28706 19.157245 36.822708 -45.808347 66.457373 -306.28706 0 25900 -306.28714 -306.28714 0.40104261 0.83704175 0.0034123241 0.36267374 -306.28714 0 26000 -306.28714 -306.28714 -0.12555 -0.13845838 -0.12325272 -0.1149389 -306.28714 0 26100 -306.28714 -306.28714 0.0090451275 0.02979894 0.037697404 -0.040360961 -306.28714 0 26200 -306.28714 -306.28714 0.00677178 0.0029734365 0.00071802981 0.016623874 -306.28714 0 26201 -306.28714 -306.28714 -0.019971672 -0.025818626 -0.029630706 -0.0044656826 -306.28714 0 Loop time of 0.337186 on 1 procs for 358 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 = -306.287062794 -306.287141622 -306.287141622 Force two-norm initial, final = 0.109254 4.94462e-05 Force max component initial, final = 0.0789014 3.51832e-05 Final line search alpha, max atom move = 1 3.51832e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2903 | 0.2903 | 0.2903 | 0.0 | 86.10 Neigh | 0.0067863 | 0.0067863 | 0.0067863 | 0.0 | 2.01 Comm | 0.0098009 | 0.0098009 | 0.0098009 | 0.0 | 2.91 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.10 Other | | 0.02987 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 26201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26201 -306.28678 -306.28678 1.5705602 37.459381 -40.09548 7.3477798 -306.28678 0 26300 -306.28679 -306.28679 0.049708052 -0.03070734 0.075764433 0.10406706 -306.28679 0 26400 -306.28679 -306.28679 0.141642 0.15716038 0.32236686 -0.054601252 -306.28679 0 26500 -306.28679 -306.28679 0.00043560071 0.0021899883 0.00057681204 -0.0014599982 -306.28679 0 26600 -306.28679 -306.28679 3.4568769e-07 -2.7279244e-05 2.7489141e-05 8.2716581e-07 -306.28679 0 26604 -306.28679 -306.28679 9.1110809e-08 1.32823e-06 -6.3219002e-07 -4.2270758e-07 -306.28679 0 Loop time of 0.617164 on 1 procs for 403 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 = -306.286779349 -306.286787018 -306.286787018 Force two-norm initial, final = 0.0661406 4.67135e-08 Force max component initial, final = 0.0476052 9.11814e-09 Final line search alpha, max atom move = 1 9.11814e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55658 | 0.55658 | 0.55658 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010324 | 0.010324 | 0.010324 | 0.0 | 1.67 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.07 Other | | 0.04974 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26604 -306.28862 -306.28862 -18.783344 35.585279 -32.746026 -59.189285 -306.28862 0 26700 -306.28868 -306.28868 -0.17487767 -0.18742597 -0.27950661 -0.057700442 -306.28868 0 26800 -306.28868 -306.28868 0.015480304 -0.012878577 0.026329438 0.032990051 -306.28868 0 26900 -306.28868 -306.28868 0.002369234 0.0027402224 0.0026818553 0.0016856243 -306.28868 0 26952 -306.28868 -306.28868 -0.0081680058 -0.0064227832 -0.0085939244 -0.0094873097 -306.28868 0 Loop time of 0.652332 on 1 procs for 348 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 = -306.288624349 -306.288678985 -306.288678985 Force two-norm initial, final = 0.0935185 1.71397e-05 Force max component initial, final = 0.0702755 1.12645e-05 Final line search alpha, max atom move = 1 1.12645e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5744 | 0.5744 | 0.5744 | 0.0 | 88.05 Neigh | 0.0090711 | 0.0090711 | 0.0090711 | 0.0 | 1.39 Comm | 0.0096192 | 0.0096192 | 0.0096192 | 0.0 | 1.47 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.06 Other | | 0.05882 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 26952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26952 -306.29153 -306.29153 -49.613129 15.942262 -29.109671 -135.67198 -306.29153 0 27000 -306.29177 -306.29177 -1.8435641 -1.2290801 -2.6458568 -1.6557555 -306.29177 0 27100 -306.29178 -306.29178 -1.3248157 -0.19932939 -1.9019547 -1.8731629 -306.29178 0 27200 -306.29178 -306.29178 -0.47447003 -0.27994856 -0.85201318 -0.29144835 -306.29178 0 27300 -306.29178 -306.29178 -0.35720674 -0.83360321 -0.089535372 -0.14848163 -306.29178 0 27400 -306.29178 -306.29178 0.027814645 0.05411106 0.025247568 0.0040853076 -306.29178 0 27500 -306.29178 -306.29178 0.00019180902 0.00057655724 0.0012276895 -0.0012288197 -306.29178 0 27600 -306.29178 -306.29178 1.1205496e-05 1.9017692e-05 6.9198588e-06 7.6789364e-06 -306.29178 0 27700 -306.29178 -306.29178 -1.9148433e-07 -1.2932262e-06 5.8818789e-07 1.3058537e-07 -306.29178 0 27730 -306.29178 -306.29178 -5.4865212e-08 -6.3783536e-08 -5.8317592e-08 -4.2494509e-08 -306.29178 0 Loop time of 1.06556 on 1 procs for 778 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 = -306.291533712 -306.291783416 -306.291783416 Force two-norm initial, final = 0.172665 1.53024e-10 Force max component initial, final = 0.161077 7.57159e-11 Final line search alpha, max atom move = 1 7.57159e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92098 | 0.92098 | 0.92098 | 0.0 | 86.43 Neigh | 0.017056 | 0.017056 | 0.017056 | 0.0 | 1.60 Comm | 0.02224 | 0.02224 | 0.02224 | 0.0 | 2.09 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.08 Other | | 0.1043 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 27730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27730 -306.29456 -306.29456 -92.797624 -22.746027 -32.828311 -222.81853 -306.29456 0 27800 -306.29519 -306.29519 -5.1363777 -3.996408 -6.2395363 -5.1731888 -306.29519 0 27900 -306.29521 -306.29521 -1.5686494 -0.41292191 -2.3791924 -1.913834 -306.29521 0 28000 -306.29521 -306.29521 -1.0975162 -2.286022 0.10795391 -1.1144806 -306.29521 0 28100 -306.29521 -306.29521 -0.59467095 -0.55319809 -0.66474339 -0.56607138 -306.29521 0 28200 -306.29521 -306.29521 -0.062386833 -0.059736173 -0.068575088 -0.058849237 -306.29521 0 28300 -306.29521 -306.29521 -0.0050925574 0.030647558 -0.011242919 -0.034682312 -306.29521 0 28400 -306.29521 -306.29521 -0.020093125 -0.017789913 -0.023902568 -0.018586895 -306.29521 0 28500 -306.29521 -306.29521 -0.00033556176 -0.000529668 -0.00039182851 -8.5188768e-05 -306.29521 0 28600 -306.29521 -306.29521 -1.9387195e-07 -2.0767639e-07 -1.8890734e-07 -1.8503213e-07 -306.29521 0 28700 -306.29521 -306.29521 4.358239e-08 4.4596315e-08 3.8948784e-08 4.7202072e-08 -306.29521 0 28737 -306.29521 -306.29521 -2.8423921e-09 1.4175319e-09 -3.6488071e-11 -9.9082201e-09 -306.29521 0 Loop time of 1.98113 on 1 procs for 1007 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 = -306.294561642 -306.295212449 -306.295212449 Force two-norm initial, final = 0.279183 1.41918e-11 Force max component initial, final = 0.264517 1.17629e-11 Final line search alpha, max atom move = 1 1.17629e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6339 | 1.6339 | 1.6339 | 0.0 | 82.47 Neigh | 0.055038 | 0.055038 | 0.055038 | 0.0 | 2.78 Comm | 0.063167 | 0.063167 | 0.063167 | 0.0 | 3.19 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.06 Other | | 0.2277 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 28737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28737 -306.29778 -306.29778 -148.61299 -77.129937 -47.256792 -321.45224 -306.29778 0 28800 -306.29907 -306.29907 -7.4608672 -6.6321128 -8.9419704 -6.8085184 -306.29907 0 28900 -306.29912 -306.29912 -1.0859172 -9.5235782 7.6569656 -1.391139 -306.29912 0 29000 -306.29912 -306.29912 0.94748719 1.1990463 0.62318365 1.0202316 -306.29912 0 29100 -306.29912 -306.29912 -0.0036928493 -0.19595798 0.3859362 -0.20105677 -306.29912 0 29200 -306.29912 -306.29912 -0.092615094 -0.082680229 -0.10560156 -0.089563496 -306.29912 0 29300 -306.29912 -306.29912 -0.022233069 -0.043348324 0.0012295791 -0.024580464 -306.29912 0 29400 -306.29912 -306.29912 -0.0020510726 -0.0036603384 -0.000313344 -0.0021795354 -306.29912 0 29477 -306.29912 -306.29912 -1.3231859e-05 -2.2138015e-06 5.6015305e-05 -9.3497081e-05 -306.29912 0 Loop time of 1.08511 on 1 procs for 740 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 = -306.297777114 -306.299124247 -306.299124247 Force two-norm initial, final = 0.41021 2.64465e-06 Force max component initial, final = 0.381544 7.37559e-07 Final line search alpha, max atom move = 1 7.37559e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90298 | 0.90298 | 0.90298 | 0.0 | 83.22 Neigh | 0.030731 | 0.030731 | 0.030731 | 0.0 | 2.83 Comm | 0.023709 | 0.023709 | 0.023709 | 0.0 | 2.18 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.08 Other | | 0.1267 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 29477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29477 -306.3027 -306.3027 -211.75112 -133.76763 -71.883203 -429.60254 -306.3027 0 29500 -306.30474 -306.30474 -0.27141731 -4.1599806 -1.3026566 4.6483853 -306.30474 0 29600 -306.3051 -306.3051 -1.8885724 -8.8992964 2.4540136 0.77956564 -306.3051 0 29700 -306.30513 -306.30513 -0.13327614 0.21156704 -0.65136517 0.039969711 -306.30513 0 29800 -306.30513 -306.30513 0.54931763 0.53536593 0.40289938 0.70968757 -306.30513 0 29882 -306.30513 -306.30513 -0.032231822 -0.01013152 -0.03688703 -0.049676915 -306.30513 0 Loop time of 0.4773 on 1 procs for 405 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 = -306.302700973 -306.30513366 -306.30513366 Force two-norm initial, final = 0.558058 0.000108403 Force max component initial, final = 0.509772 5.89489e-05 Final line search alpha, max atom move = 1 5.89489e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35847 | 0.35847 | 0.35847 | 0.0 | 75.10 Neigh | 0.051301 | 0.051301 | 0.051301 | 0.0 | 10.75 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 3.22 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.05161 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 100 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 : 29882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29882 -306.31242 -306.31242 -274.09554 -176.97002 -103.21189 -542.10471 -306.31242 0 29900 -306.31549 -306.31549 42.846976 35.827184 36.076601 56.637143 -306.31549 0 30000 -306.31631 -306.31631 2.4206384 -3.038174 6.2441723 4.055917 -306.31631 0 30100 -306.31635 -306.31635 -0.021830825 -0.7269957 -0.011464584 0.67296781 -306.31635 0 30200 -306.31635 -306.31635 -0.12948622 -0.33978916 -0.4596735 0.411004 -306.31635 0 30300 -306.31635 -306.31635 0.09107886 0.071433002 0.093040016 0.10876356 -306.31635 0 30390 -306.31635 -306.31635 -0.0011664679 -0.018554922 0.0085501327 0.0065053858 -306.31635 0 Loop time of 1.1226 on 1 procs for 508 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 = -306.31242296 -306.316351038 -306.316351038 Force two-norm initial, final = 0.708763 2.57282e-05 Force max component initial, final = 0.643016 2.19986e-05 Final line search alpha, max atom move = 1 2.19986e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9023 | 0.9023 | 0.9023 | 0.0 | 80.38 Neigh | 0.10615 | 0.10615 | 0.10615 | 0.0 | 9.46 Comm | 0.050656 | 0.050656 | 0.050656 | 0.0 | 4.51 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.05 Other | | 0.0628 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 30390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30390 -306.33101 -306.33101 -319.66194 -192.48258 -130.99834 -635.5049 -306.33101 0 30400 -306.33456 -306.33456 116.86178 -49.320312 -59.130472 459.03611 -306.33456 0 30500 -306.33653 -306.33653 -8.9171155 6.3004187 -13.862013 -19.189753 -306.33653 0 30600 -306.33655 -306.33655 0.30919616 0.14843046 0.28550718 0.49365085 -306.33655 0 30700 -306.33655 -306.33655 0.062641093 -0.0067521799 0.015895708 0.17877975 -306.33655 0 30800 -306.33655 -306.33655 0.027825546 0.052490793 0.014203465 0.016782381 -306.33655 0 30900 -306.33655 -306.33655 0.00076366085 0.00063323926 0.0012031318 0.00045461153 -306.33655 0 31000 -306.33655 -306.33655 3.4624794e-07 2.1155915e-07 2.9118128e-07 5.3600339e-07 -306.33655 0 31100 -306.33655 -306.33655 -5.6722222e-09 -3.2284814e-09 -5.8768706e-09 -7.9113145e-09 -306.33655 0 31195 -306.33655 -306.33655 2.0247681e-09 1.6320771e-09 4.8568542e-09 -4.1462692e-10 -306.33655 0 Loop time of 1.5904 on 1 procs for 805 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 = -306.331009804 -306.336546487 -306.336546487 Force two-norm initial, final = 0.828682 9.14208e-12 Force max component initial, final = 0.753417 5.75418e-12 Final line search alpha, max atom move = 1 5.75418e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 81.93 Neigh | 0.084981 | 0.084981 | 0.084981 | 0.0 | 5.34 Comm | 0.052955 | 0.052955 | 0.052955 | 0.0 | 3.33 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.05 Other | | 0.1484 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 106 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 : 31195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31195 -306.36177 -306.36177 -341.9537 -182.3104 -148.41268 -695.13802 -306.36177 0 31200 -306.36555 -306.36555 144.82551 -78.94317 -210.15773 723.57744 -306.36555 0 31300 -306.36859 -306.36859 -4.0909018 -5.8463571 -2.9939802 -3.4323682 -306.36859 0 31400 -306.36869 -306.36869 -0.36885515 -1.7984913 1.6924068 -1.000481 -306.36869 0 31500 -306.36869 -306.36869 0.36407513 0.53090531 0.25922616 0.30209393 -306.36869 0 31600 -306.36869 -306.36869 0.0055713904 0.0052660461 0.0052765487 0.0061715764 -306.36869 0 31700 -306.36869 -306.36869 6.6442741e-07 -3.4253642e-06 3.1807757e-05 -2.6389111e-05 -306.36869 0 31800 -306.36869 -306.36869 3.839432e-06 3.1291362e-06 4.7259515e-06 3.6632082e-06 -306.36869 0 31900 -306.36869 -306.36869 1.2109966e-08 3.7825333e-08 1.5706429e-08 -1.7201863e-08 -306.36869 0 31909 -306.36869 -306.36869 -1.6758588e-09 5.5967545e-09 5.2355932e-10 -1.114789e-08 -306.36869 0 Loop time of 1.39265 on 1 procs for 714 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 = -306.361765727 -306.368691927 -306.368691927 Force two-norm initial, final = 0.901628 4.41992e-11 Force max component initial, final = 0.823633 1.32095e-11 Final line search alpha, max atom move = 1 1.32095e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 78.28 Neigh | 0.13852 | 0.13852 | 0.13852 | 0.0 | 9.95 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 2.40 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.05 Other | | 0.1298 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31909 -306.4061 -306.4061 -356.73423 -172.99991 -159.3732 -737.82957 -306.4061 0 32000 -306.41416 -306.41416 -9.9769655 15.112871 -35.535421 -9.508347 -306.41416 0 32100 -306.41426 -306.41426 0.14149798 1.6046239 -1.3335033 0.15337339 -306.41426 0 32200 -306.41426 -306.41426 -0.65973099 -0.21249473 -0.46084627 -1.305852 -306.41426 0 32300 -306.41426 -306.41426 0.0025512832 0.0084509549 0.090854641 -0.091651746 -306.41426 0 32400 -306.41426 -306.41426 -0.00065959232 0.013436885 -0.0087998239 -0.006615838 -306.41426 0 32500 -306.41426 -306.41426 -1.2461422e-05 -1.0963745e-05 5.1898873e-05 -7.8319393e-05 -306.41426 0 32600 -306.41426 -306.41426 -1.702883e-06 -2.08983e-05 4.1698958e-05 -2.5909307e-05 -306.41426 0 32700 -306.41426 -306.41426 -1.0630725e-07 1.3813422e-07 -2.1799675e-07 -2.3905921e-07 -306.41426 0 32800 -306.41426 -306.41426 -9.8571915e-09 -1.9425481e-08 2.1251195e-09 -1.2271213e-08 -306.41426 0 32819 -306.41426 -306.41426 -8.9266286e-09 -5.7649764e-09 -1.0804416e-08 -1.0210493e-08 -306.41426 0 Loop time of 1.5424 on 1 procs for 910 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 = -306.406098462 -306.414262097 -306.414262097 Force two-norm initial, final = 0.954981 1.95564e-11 Force max component initial, final = 0.873691 1.27854e-11 Final line search alpha, max atom move = 1 1.27854e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 84.38 Neigh | 0.09277 | 0.09277 | 0.09277 | 0.0 | 6.01 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 1.61 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.1223 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 81 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32819 -306.4637 -306.4637 -369.36364 -172.56731 -165.95998 -769.56364 -306.4637 0 32900 -306.47274 -306.47274 -11.44657 -17.289553 -5.6211774 -11.428981 -306.47274 0 33000 -306.47284 -306.47284 -1.4357764 -3.407914 0.51480156 -1.4142167 -306.47284 0 33100 -306.47284 -306.47284 0.020724204 0.073765271 0.083791344 -0.095384002 -306.47284 0 33200 -306.47284 -306.47284 -0.23966488 -0.26345467 -0.21139014 -0.24414983 -306.47284 0 33300 -306.47284 -306.47284 0.00052759449 0.00045992184 0.002120789 -0.00099792736 -306.47284 0 33400 -306.47284 -306.47284 3.7994123e-06 3.6261511e-07 2.8247907e-06 8.2108311e-06 -306.47284 0 33500 -306.47284 -306.47284 2.3792043e-09 -8.2576603e-08 -7.2445404e-08 1.6215962e-07 -306.47284 0 33600 -306.47284 -306.47284 -3.3612248e-09 2.1904588e-09 -9.6730871e-10 -1.1306824e-08 -306.47284 0 33659 -306.47284 -306.47284 1.2973798e-08 1.544034e-08 2.4658968e-09 2.1015157e-08 -306.47284 0 Loop time of 0.720293 on 1 procs for 840 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.463697881 -306.472840923 -306.472840923 Force two-norm initial, final = 0.996206 3.35314e-11 Force max component initial, final = 0.910724 2.48737e-11 Final line search alpha, max atom move = 1 2.48737e-11 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60281 | 0.60281 | 0.60281 | 0.0 | 83.69 Neigh | 0.036918 | 0.036918 | 0.036918 | 0.0 | 5.13 Comm | 0.02172 | 0.02172 | 0.02172 | 0.0 | 3.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.11 Other | | 0.05793 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 33659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33659 -306.53221 -306.53221 -370.40732 -166.55592 -166.09933 -778.56671 -306.53221 0 33700 -306.54118 -306.54118 -43.737313 -80.990929 54.898949 -105.11996 -306.54118 0 33800 -306.54157 -306.54157 -1.4715586 -4.8113503 1.5323292 -1.1356546 -306.54157 0 33900 -306.54165 -306.54165 0.30966569 0.5151082 0.24545376 0.16843511 -306.54165 0 34000 -306.54165 -306.54165 0.4049215 0.92006233 0.3251888 -0.03048662 -306.54165 0 34083 -306.54165 -306.54165 -0.001500537 -0.00153739 -0.0011307092 -0.0018335118 -306.54165 0 Loop time of 0.666284 on 1 procs for 424 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 = -306.532213528 -306.541645498 -306.541645498 Force two-norm initial, final = 1.00647 3.77012e-06 Force max component initial, final = 0.920838 2.169e-06 Final line search alpha, max atom move = 1 2.169e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46764 | 0.46764 | 0.46764 | 0.0 | 70.19 Neigh | 0.11473 | 0.11473 | 0.11473 | 0.0 | 17.22 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 3.67 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.06 Other | | 0.05897 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 34083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34083 -306.6064 -306.6064 -352.38339 -154.19115 -155.37754 -747.58148 -306.6064 0 34100 -306.61367 -306.61367 -73.104899 -63.26308 -60.142142 -95.909476 -306.61367 0 34200 -306.61496 -306.61496 -5.0755571 -5.3894711 -6.0753475 -3.7618527 -306.61496 0 34300 -306.61499 -306.61499 0.57631964 0.60366488 0.52992273 0.59537131 -306.61499 0 34400 -306.61499 -306.61499 -0.25515563 -0.34551411 -0.22510048 -0.1948523 -306.61499 0 34500 -306.61499 -306.61499 -0.0039909031 -0.012395564 0.00046775439 -4.4899221e-05 -306.61499 0 34600 -306.61499 -306.61499 2.7524523e-05 -3.8087575e-05 2.7909276e-06 0.00011787022 -306.61499 0 34700 -306.61499 -306.61499 5.6653491e-05 6.3668188e-05 4.9879239e-05 5.6413044e-05 -306.61499 0 34800 -306.61499 -306.61499 -4.859137e-07 -4.432435e-07 -5.4041895e-07 -4.7407866e-07 -306.61499 0 34900 -306.61499 -306.61499 2.0108828e-08 2.1122811e-08 2.1167284e-08 1.8036389e-08 -306.61499 0 34993 -306.61499 -306.61499 2.9493075e-10 1.729961e-09 1.1428537e-10 -9.594541e-10 -306.61499 0 Loop time of 1.16095 on 1 procs for 910 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 = -306.606395541 -306.614994815 -306.614994815 Force two-norm initial, final = 0.96421 3.36987e-12 Force max component initial, final = 0.883695 2.04353e-12 Final line search alpha, max atom move = 1 2.04353e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93735 | 0.93735 | 0.93735 | 0.0 | 80.74 Neigh | 0.054647 | 0.054647 | 0.054647 | 0.0 | 4.71 Comm | 0.057797 | 0.057797 | 0.057797 | 0.0 | 4.98 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.07 Other | | 0.1101 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 138 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 : 34993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34993 -306.67787 -306.67787 -308.81886 -137.30446 -129.18581 -659.96631 -306.67787 0 35000 -306.68229 -306.68229 -9.4503288 3.2504795 6.604305 -38.205771 -306.68229 0 35100 -306.6843 -306.6843 -4.1974203 -4.7803283 -3.7207279 -4.0912046 -306.6843 0 35200 -306.68442 -306.68442 -3.0506368 -3.9285344 -3.5653393 -1.6580368 -306.68442 0 35300 -306.68442 -306.68442 1.3199464 0.99880097 1.1659884 1.7950497 -306.68442 0 35400 -306.68442 -306.68442 0.2204946 0.75104351 -0.55003877 0.46047904 -306.68442 0 35500 -306.68442 -306.68442 0.098578129 0.11540068 0.056351904 0.1239818 -306.68442 0 35600 -306.68442 -306.68442 0.010044784 -0.039149608 0.032380548 0.036903413 -306.68442 0 35700 -306.68442 -306.68442 3.1390955e-05 0.00074377312 -0.00057419189 -7.5408361e-05 -306.68442 0 35800 -306.68442 -306.68442 8.0929698e-05 0.00010055706 4.8345896e-05 9.3886141e-05 -306.68442 0 35900 -306.68442 -306.68442 3.8620968e-06 3.9288519e-06 3.7017204e-06 3.955718e-06 -306.68442 0 35967 -306.68442 -306.68442 2.9670642e-07 4.1925675e-07 -4.1448704e-08 5.1231122e-07 -306.68442 0 Loop time of 1.05887 on 1 procs for 974 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.677870615 -306.684421202 -306.684421202 Force two-norm initial, final = 0.849486 7.85856e-10 Force max component initial, final = 0.779732 6.05439e-10 Final line search alpha, max atom move = 1 6.05439e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93265 | 0.93265 | 0.93265 | 0.0 | 88.08 Neigh | 0.029605 | 0.029605 | 0.029605 | 0.0 | 2.80 Comm | 0.024526 | 0.024526 | 0.024526 | 0.0 | 2.32 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.08 Other | | 0.07095 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 35967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35967 -306.73654 -306.73654 -237.17117 -115.86842 -85.983424 -509.66167 -306.73654 0 36000 -306.74008 -306.74008 32.557609 27.201816 35.900478 34.570534 -306.74008 0 36100 -306.74034 -306.74034 2.7105521 -4.430406 5.0699267 7.4921355 -306.74034 0 36200 -306.74036 -306.74036 -0.74895332 -0.89052041 -0.88891145 -0.46742812 -306.74036 0 36300 -306.74036 -306.74036 -0.51726482 -0.54093009 -0.54947648 -0.46138789 -306.74036 0 36400 -306.74037 -306.74037 -0.19100967 -0.14394625 -0.23720328 -0.19187948 -306.74037 0 36500 -306.74037 -306.74037 -0.010285836 -0.016685673 -0.015406961 0.0012351257 -306.74037 0 36600 -306.74037 -306.74037 -0.011345357 0.012816498 -0.045213574 -0.0016389946 -306.74037 0 36700 -306.74037 -306.74037 -0.0023851846 -0.00044206566 0.00091567978 -0.0076291681 -306.74037 0 36800 -306.74037 -306.74037 -0.00030273278 -0.00049480989 -0.00027220511 -0.00014118333 -306.74037 0 36900 -306.74037 -306.74037 -5.989488e-06 -7.0493513e-06 -7.861493e-06 -3.0576196e-06 -306.74037 0 37000 -306.74037 -306.74037 1.5075891e-09 2.9550229e-10 2.7785512e-09 1.4487139e-09 -306.74037 0 37018 -306.74037 -306.74037 -6.0438337e-10 -4.0722898e-09 1.1339119e-09 1.1252278e-09 -306.74037 0 Loop time of 1.6819 on 1 procs for 1051 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 = -306.736540573 -306.74036527 -306.74036527 Force two-norm initial, final = 0.655634 8.71008e-12 Force max component initial, final = 0.601896 4.80713e-12 Final line search alpha, max atom move = 1 4.80713e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4372 | 1.4372 | 1.4372 | 0.0 | 85.45 Neigh | 0.059218 | 0.059218 | 0.059218 | 0.0 | 3.52 Comm | 0.054973 | 0.054973 | 0.054973 | 0.0 | 3.27 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.06 Other | | 0.1293 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 37018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37018 -306.77381 -306.77381 -142.97375 -87.459005 -31.313007 -310.14923 -306.77381 0 37100 -306.77522 -306.77522 -7.6418296 -10.799384 -7.8650576 -4.2610468 -306.77522 0 37200 -306.77524 -306.77524 0.083168743 0.54300804 0.075380149 -0.36888196 -306.77524 0 37300 -306.77524 -306.77524 0.98458706 1.9686272 0.415975 0.569159 -306.77524 0 37400 -306.77524 -306.77524 0.36356654 0.29383721 0.42139081 0.37547159 -306.77524 0 37500 -306.77524 -306.77524 0.077031801 -0.16055387 0.23120301 0.16044626 -306.77524 0 37600 -306.77524 -306.77524 0.077185203 0.054319847 0.10390944 0.07332632 -306.77524 0 37700 -306.77524 -306.77524 0.024677295 -0.0049034912 0.064835813 0.014099562 -306.77524 0 37800 -306.77524 -306.77524 2.1167916e-05 2.0926505e-05 -5.8132117e-05 0.00010070936 -306.77524 0 37900 -306.77524 -306.77524 2.0720267e-06 -6.8906639e-07 6.3371965e-06 5.6795001e-07 -306.77524 0 38000 -306.77524 -306.77524 7.4550211e-08 6.4851629e-08 6.8052051e-08 9.0746952e-08 -306.77524 0 38100 -306.77524 -306.77524 -7.1840638e-09 -2.2573393e-09 -1.2879377e-08 -6.4154748e-09 -306.77524 0 38200 -306.77524 -306.77524 1.5903969e-09 3.3367559e-09 4.8564591e-09 -3.4220244e-09 -306.77524 0 38224 -306.77524 -306.77524 1.5530354e-10 1.2382526e-09 -7.5980232e-10 -1.2539699e-11 -306.77524 0 Loop time of 1.65084 on 1 procs for 1206 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 = -306.773813065 -306.775239516 -306.775239516 Force two-norm initial, final = 0.401153 2.2644e-12 Force max component initial, final = 0.366162 1.46155e-12 Final line search alpha, max atom move = 1 1.46155e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4292 | 1.4292 | 1.4292 | 0.0 | 86.58 Neigh | 0.024989 | 0.024989 | 0.024989 | 0.0 | 1.51 Comm | 0.064505 | 0.064505 | 0.064505 | 0.0 | 3.91 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.08 Other | | 0.1306 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 55 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 : 38224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38224 -306.786 -306.786 -43.51839 -52.180089 18.062435 -96.437515 -306.786 0 38300 -306.78618 -306.78618 9.6860136 12.126428 8.9234181 8.0081943 -306.78618 0 38400 -306.78618 -306.78618 0.57117597 0.48795484 0.50559671 0.71997635 -306.78618 0 38500 -306.78618 -306.78618 -0.00039957229 0.18980301 0.019918233 -0.21091996 -306.78618 0 38600 -306.78618 -306.78618 5.2822991e-06 0.0018059992 0.0019649705 -0.0037551228 -306.78618 0 38684 -306.78618 -306.78618 1.2834245e-05 2.0955941e-06 2.1858086e-05 1.4549054e-05 -306.78618 0 Loop time of 0.409477 on 1 procs for 460 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 = -306.786002539 -306.786180798 -306.786180798 Force two-norm initial, final = 0.138188 3.11665e-08 Force max component initial, final = 0.113833 2.57973e-08 Final line search alpha, max atom move = 1 2.57973e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3525 | 0.3525 | 0.3525 | 0.0 | 86.08 Neigh | 0.0086331 | 0.0086331 | 0.0086331 | 0.0 | 2.11 Comm | 0.011431 | 0.011431 | 0.011431 | 0.0 | 2.79 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.10 Other | | 0.03642 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38684 -306.78246 -306.78246 15.872281 4.2631854 9.7908786 33.56278 -306.78246 0 38700 -306.78247 -306.78247 -0.86368101 -1.8706261 0.12142329 -0.84184018 -306.78247 0 38800 -306.78247 -306.78247 0.20580353 0.2145306 0.046645644 0.35623435 -306.78247 0 38900 -306.78247 -306.78247 0.29965549 0.30483526 -0.16842018 0.76255139 -306.78247 0 39000 -306.78247 -306.78247 0.021635385 0.028603297 0.0035979921 0.032704867 -306.78247 0 39100 -306.78247 -306.78247 0.018740917 0.016311587 0.023414699 0.016496464 -306.78247 0 39200 -306.78247 -306.78247 2.5619647e-05 3.342597e-05 1.3956035e-05 2.9476935e-05 -306.78247 0 39300 -306.78247 -306.78247 1.0515659e-07 4.691635e-07 -4.9162551e-07 3.379318e-07 -306.78247 0 39400 -306.78247 -306.78247 -1.6902784e-08 1.3329087e-08 -4.7111851e-09 -5.9326256e-08 -306.78247 0 39492 -306.78247 -306.78247 1.0608389e-08 4.0008989e-08 6.8307939e-09 -1.5014617e-08 -306.78247 0 Loop time of 0.964392 on 1 procs for 808 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 = -306.782459369 -306.782474759 -306.782474759 Force two-norm initial, final = 0.0435381 5.45271e-11 Force max component initial, final = 0.0396147 4.72248e-11 Final line search alpha, max atom move = 1 4.72248e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83135 | 0.83135 | 0.83135 | 0.0 | 86.20 Neigh | 0.003834 | 0.003834 | 0.003834 | 0.0 | 0.40 Comm | 0.022133 | 0.022133 | 0.022133 | 0.0 | 2.30 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.106 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 39492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39492 -306.77073 -306.77073 58.114717 21.971263 39.898672 112.47422 -306.77073 0 39500 -306.77088 -306.77088 -78.552764 -54.314505 -85.087714 -96.256074 -306.77088 0 39600 -306.77092 -306.77092 3.5727146 4.2818758 2.6631925 3.7730754 -306.77092 0 39700 -306.77093 -306.77093 1.67335 1.105168 1.6809437 2.2339384 -306.77093 0 39800 -306.77093 -306.77093 0.63454416 0.80504581 0.43601168 0.66257499 -306.77093 0 39900 -306.77093 -306.77093 -0.0040288915 0.038184093 -0.015602135 -0.034668633 -306.77093 0 40000 -306.77093 -306.77093 0.011359583 0.02964212 -0.011947729 0.016384358 -306.77093 0 40100 -306.77093 -306.77093 0.037104936 0.073119583 0.0048638314 0.033331393 -306.77093 0 40200 -306.77093 -306.77093 0.0049069481 -0.0035145835 0.011749827 0.0064856009 -306.77093 0 40296 -306.77093 -306.77093 2.1602772e-06 -1.3898847e-05 9.0548742e-05 -7.0169064e-05 -306.77093 0 Loop time of 0.782574 on 1 procs for 804 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 = -306.770729458 -306.770926749 -306.770926749 Force two-norm initial, final = 0.15038 1.36831e-07 Force max component initial, final = 0.132758 1.06887e-07 Final line search alpha, max atom move = 1 1.06887e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67431 | 0.67431 | 0.67431 | 0.0 | 86.17 Neigh | 0.013815 | 0.013815 | 0.013815 | 0.0 | 1.77 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 2.81 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.12 Other | | 0.07142 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 40296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40296 -306.74124 -306.74124 172.87733 163.91376 58.597523 296.12071 -306.74124 0 40300 -306.74153 -306.74153 -39.867977 -103.63325 -249.10106 233.13038 -306.74153 0 40400 -306.74231 -306.74231 -0.41648779 0.39026492 -1.1029358 -0.53679246 -306.74231 0 40500 -306.74231 -306.74231 0.0090114451 0.1594825 -0.16158394 0.02913578 -306.74231 0 40600 -306.74231 -306.74231 -0.10554343 -0.11905467 -0.074424821 -0.1231508 -306.74231 0 40700 -306.74231 -306.74231 -1.7138319e-06 7.0949877e-05 6.224224e-05 -0.00013833361 -306.74231 0 40800 -306.74231 -306.74231 1.9355724e-07 4.8758563e-07 2.0777492e-07 -1.1468883e-07 -306.74231 0 40875 -306.74231 -306.74231 -8.4234996e-09 -2.2367988e-08 -6.3660718e-11 -2.8388496e-09 -306.74231 0 Loop time of 0.686441 on 1 procs for 579 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 = -306.741240911 -306.742307876 -306.742307876 Force two-norm initial, final = 0.419087 2.75252e-11 Force max component initial, final = 0.349548 2.6407e-11 Final line search alpha, max atom move = 1 2.6407e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57471 | 0.57471 | 0.57471 | 0.0 | 83.72 Neigh | 0.042272 | 0.042272 | 0.042272 | 0.0 | 6.16 Comm | 0.01781 | 0.01781 | 0.01781 | 0.0 | 2.59 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.05094 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40875 -306.70035 -306.70035 259.93272 292.38751 65.605794 421.80484 -306.70035 0 40900 -306.70226 -306.70226 2.6931774 22.968127 -32.461503 17.572908 -306.70226 0 41000 -306.70241 -306.70241 3.8849666 3.1312831 4.7042702 3.8193465 -306.70241 0 41100 -306.70241 -306.70241 -0.71417007 -0.54495363 -0.51428321 -1.0832733 -306.70241 0 41200 -306.70241 -306.70241 -1.012768 -0.3840483 -1.1876416 -1.466614 -306.70241 0 41300 -306.70241 -306.70241 -0.20760112 0.10067175 -0.39577749 -0.32769762 -306.70241 0 41400 -306.70241 -306.70241 0.0011987678 0.01563684 -0.018472284 0.0064317468 -306.70241 0 41500 -306.70241 -306.70241 5.1265085e-05 0.00036378845 -0.00019130676 -1.8686437e-05 -306.70241 0 41566 -306.70241 -306.70241 0.0001194328 0.00012253465 0.00012517845 0.00011058531 -306.70241 0 Loop time of 0.783374 on 1 procs for 691 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 = -306.700352915 -306.702410425 -306.702410425 Force two-norm initial, final = 0.627935 2.44882e-07 Force max component initial, final = 0.498011 1.47874e-07 Final line search alpha, max atom move = 1 1.47874e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68463 | 0.68463 | 0.68463 | 0.0 | 87.39 Neigh | 0.018933 | 0.018933 | 0.018933 | 0.0 | 2.42 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 2.47 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.05953 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 41566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41566 -306.6546 -306.6546 299.63754 360.89756 63.345635 474.66944 -306.6546 0 41600 -306.65694 -306.65694 -25.935436 -40.301297 -34.921466 -2.5835457 -306.65694 0 41700 -306.65714 -306.65714 -23.009115 -34.147005 -19.033479 -15.846862 -306.65714 0 41800 -306.65716 -306.65716 3.0358232 3.6390028 2.5122903 2.9561766 -306.65716 0 41900 -306.65716 -306.65716 -0.0032862003 0.038010147 -0.025769143 -0.022099605 -306.65716 0 42000 -306.65716 -306.65716 0.0054524471 -0.0040136601 0.013188007 0.0071829945 -306.65716 0 42100 -306.65716 -306.65716 -0.0020543077 -0.0020137055 -0.0021024394 -0.0020467782 -306.65716 0 42197 -306.65716 -306.65716 8.6352651e-05 0.0002259795 -1.1984046e-05 4.5062496e-05 -306.65716 0 Loop time of 0.781602 on 1 procs for 631 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 = -306.654603697 -306.657160551 -306.657160551 Force two-norm initial, final = 0.725765 2.75848e-07 Force max component initial, final = 0.5606 2.66907e-07 Final line search alpha, max atom move = 1 2.66907e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65337 | 0.65337 | 0.65337 | 0.0 | 83.59 Neigh | 0.041152 | 0.041152 | 0.041152 | 0.0 | 5.27 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 2.41 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.08 Other | | 0.06747 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 42197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42197 -306.60913 -306.60913 296.73508 366.11181 55.208164 468.88527 -306.60913 0 42200 -306.60936 -306.60936 161.83921 158.05132 168.73626 158.73006 -306.60936 0 42300 -306.61153 -306.61153 -4.6853691 -8.2647766 -1.6989955 -4.0923353 -306.61153 0 42400 -306.61157 -306.61157 -0.23445332 -0.42337446 0.13145722 -0.41144274 -306.61157 0 42500 -306.61157 -306.61157 0.43063614 0.58282412 0.27295276 0.43613154 -306.61157 0 42600 -306.61157 -306.61157 0.00064735725 -0.0042873038 0.0053606169 0.00086875859 -306.61157 0 42700 -306.61157 -306.61157 4.6092052e-05 -9.9109083e-05 3.872924e-05 0.000198656 -306.61157 0 42800 -306.61157 -306.61157 1.2474582e-07 1.2246872e-07 2.4829049e-07 3.4782625e-09 -306.61157 0 42900 -306.61157 -306.61157 -2.5839631e-10 -6.544826e-10 1.1245651e-09 -1.2452715e-09 -306.61157 0 43000 -306.61157 -306.61157 -2.130785e-09 1.5628125e-10 2.692409e-09 -9.2410453e-09 -306.61157 0 43100 -306.61157 -306.61157 -4.6356716e-09 -1.3699929e-08 -6.9199491e-10 4.8490956e-10 -306.61157 0 43112 -306.61157 -306.61157 4.394753e-09 -1.6314173e-09 4.1466152e-09 1.0669061e-08 -306.61157 0 Loop time of 1.07434 on 1 procs for 915 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 = -306.609126174 -306.611566319 -306.611566319 Force two-norm initial, final = 0.72155 1.42871e-11 Force max component initial, final = 0.55397 1.26053e-11 Final line search alpha, max atom move = 1 1.26053e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93202 | 0.93202 | 0.93202 | 0.0 | 86.75 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 1.72 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 3.55 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.09 Other | | 0.08462 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 43112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43112 -306.56747 -306.56747 263.30847 319.14671 43.668752 427.10994 -306.56747 0 43200 -306.56932 -306.56932 3.3962072 8.2299477 2.3276775 -0.36900355 -306.56932 0 43300 -306.56939 -306.56939 0.02431137 0.45377863 -0.29720207 -0.083642453 -306.56939 0 43400 -306.56939 -306.56939 0.084016466 0.072479532 0.10436553 0.075204335 -306.56939 0 43500 -306.56939 -306.56939 0.0029977771 -0.0025132573 0.0089488874 0.0025577011 -306.56939 0 43600 -306.56939 -306.56939 1.4343596e-07 -4.5115285e-07 6.7789294e-07 2.0356779e-07 -306.56939 0 43700 -306.56939 -306.56939 -5.758225e-08 -5.6948982e-08 -3.7978739e-08 -7.7819029e-08 -306.56939 0 43748 -306.56939 -306.56939 -1.9120116e-08 -3.2027241e-08 -1.3833365e-08 -1.1499741e-08 -306.56939 0 Loop time of 0.883175 on 1 procs for 636 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 = -306.56747308 -306.569389747 -306.569389747 Force two-norm initial, final = 0.644434 4.41568e-11 Force max component initial, final = 0.504804 3.78559e-11 Final line search alpha, max atom move = 1 3.78559e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74486 | 0.74486 | 0.74486 | 0.0 | 84.34 Neigh | 0.038317 | 0.038317 | 0.038317 | 0.0 | 4.34 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 2.11 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.08 Other | | 0.08058 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 43748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43748 -306.53207 -306.53207 210.42724 233.84905 30.247812 367.18487 -306.53207 0 43800 -306.53324 -306.53324 -8.968575 14.141881 -26.307817 -14.739789 -306.53324 0 43900 -306.53333 -306.53333 0.32210249 0.33911104 0.33940822 0.28778821 -306.53333 0 44000 -306.53333 -306.53333 -0.25052739 -0.22782255 -0.34273699 -0.18102261 -306.53333 0 44100 -306.53333 -306.53333 0.3158414 0.37708427 0.238648 0.33179193 -306.53333 0 44200 -306.53333 -306.53333 0.034702914 0.063870002 0.0054148481 0.034823893 -306.53333 0 44300 -306.53333 -306.53333 0.010704342 0.069908961 -0.0089257538 -0.028870182 -306.53333 0 44400 -306.53333 -306.53333 0.014137702 0.024872904 0.027776171 -0.010235971 -306.53333 0 44500 -306.53333 -306.53333 -0.00063330963 -0.0006636022 -0.00061458081 -0.00062174588 -306.53333 0 44600 -306.53333 -306.53333 -1.082667e-05 -1.9164572e-05 -7.2986344e-06 -6.0168025e-06 -306.53333 0 44700 -306.53333 -306.53333 -1.0460472e-08 3.9743943e-07 -2.0703937e-07 -2.2178148e-07 -306.53333 0 44800 -306.53333 -306.53333 2.9872207e-08 8.1610529e-09 3.0232244e-08 5.1223324e-08 -306.53333 0 44872 -306.53333 -306.53333 8.4490477e-09 7.8616193e-09 7.00826e-09 1.0477264e-08 -306.53333 0 Loop time of 1.22991 on 1 procs for 1124 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 = -306.532067389 -306.533326673 -306.533326673 Force two-norm initial, final = 0.523751 1.90989e-11 Force max component initial, final = 0.434132 1.23871e-11 Final line search alpha, max atom move = 1 1.23871e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0577 | 1.0577 | 1.0577 | 0.0 | 86.00 Neigh | 0.025388 | 0.025388 | 0.025388 | 0.0 | 2.06 Comm | 0.030965 | 0.030965 | 0.030965 | 0.0 | 2.52 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.10 Other | | 0.1144 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 44872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44872 -306.50452 -306.50452 143.44825 120.43971 15.968834 293.93621 -306.50452 0 44900 -306.50504 -306.50504 1.7850957 6.7455283 8.539885 -9.9301262 -306.50504 0 45000 -306.50518 -306.50518 1.2339961 -0.20511527 2.5366897 1.3704139 -306.50518 0 45100 -306.50518 -306.50518 0.12834186 0.2046864 0.090324295 0.090014888 -306.50518 0 45200 -306.50518 -306.50518 0.00011622842 0.0064940998 -0.0086652899 0.0025198754 -306.50518 0 45222 -306.50518 -306.50518 0.00067469255 -0.0031408498 0.0039088967 0.0012560308 -306.50518 0 Loop time of 0.37124 on 1 procs for 350 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 = -306.504523554 -306.505180051 -306.505180051 Force two-norm initial, final = 0.379791 1.13471e-05 Force max component initial, final = 0.347635 4.62486e-06 Final line search alpha, max atom move = 1 4.62486e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29696 | 0.29696 | 0.29696 | 0.0 | 79.99 Neigh | 0.032104 | 0.032104 | 0.032104 | 0.0 | 8.65 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 3.09 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.10 Other | | 0.03029 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45222 -306.48555 -306.48555 59.698946 -18.628676 1.7507542 195.97476 -306.48555 0 45300 -306.48577 -306.48577 0.39252129 -0.74839225 0.2959089 1.6300472 -306.48577 0 45400 -306.48578 -306.48578 0.55837212 1.3351301 -0.32530618 0.66529244 -306.48578 0 45500 -306.48578 -306.48578 1.154259 1.2267533 1.8977921 0.33823154 -306.48578 0 45600 -306.48578 -306.48578 0.032046202 0.06787733 0.029766641 -0.0015053646 -306.48578 0 45700 -306.48578 -306.48578 -0.0051071144 -0.0093200757 -0.0012329052 -0.0047683623 -306.48578 0 45800 -306.48578 -306.48578 -5.6606308e-05 -8.2464118e-05 -3.781241e-05 -4.9542397e-05 -306.48578 0 45900 -306.48578 -306.48578 -5.5466328e-05 -4.9774342e-05 -7.0140843e-05 -4.64838e-05 -306.48578 0 46000 -306.48578 -306.48578 3.5378434e-07 1.7062805e-07 5.9108208e-07 2.9964289e-07 -306.48578 0 46055 -306.48578 -306.48578 2.6257501e-09 1.8199808e-09 -3.3428422e-09 9.4001116e-09 -306.48578 0 Loop time of 0.972414 on 1 procs for 833 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 = -306.485549036 -306.48578014 -306.48578014 Force two-norm initial, final = 0.234201 1.74313e-11 Force max component initial, final = 0.23183 1.11181e-11 Final line search alpha, max atom move = 1 1.11181e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82686 | 0.82686 | 0.82686 | 0.0 | 85.03 Neigh | 0.020262 | 0.020262 | 0.020262 | 0.0 | 2.08 Comm | 0.02233 | 0.02233 | 0.02233 | 0.0 | 2.30 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.08 Other | | 0.102 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46055 -306.47491 -306.47491 -36.026857 -169.20814 -11.72347 72.851044 -306.47491 0 46100 -306.47507 -306.47507 3.050385 4.0902956 2.559452 2.5014073 -306.47507 0 46200 -306.47508 -306.47508 4.966893 3.5329226 6.0393043 5.3284522 -306.47508 0 46300 -306.47508 -306.47508 0.064881611 -0.040943964 0.238248 -0.002659208 -306.47508 0 46400 -306.47508 -306.47508 0.21020892 0.27937182 0.25888307 0.092371866 -306.47508 0 46500 -306.47508 -306.47508 -0.0026082193 -0.0058471456 0.0027221241 -0.0046996364 -306.47508 0 46558 -306.47508 -306.47508 -0.0034990526 -0.0037990928 -0.0036018678 -0.0030961971 -306.47508 0 Loop time of 0.606326 on 1 procs for 503 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 = -306.474905399 -306.47507882 -306.47507882 Force two-norm initial, final = 0.223001 7.33416e-06 Force max component initial, final = 0.200188 4.49554e-06 Final line search alpha, max atom move = 1 4.49554e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47091 | 0.47091 | 0.47091 | 0.0 | 77.67 Neigh | 0.03011 | 0.03011 | 0.03011 | 0.0 | 4.97 Comm | 0.044294 | 0.044294 | 0.044294 | 0.0 | 7.31 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.08 Other | | 0.06042 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 46558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46558 -306.47214 -306.47214 -127.08179 -299.93388 -24.100318 -57.211175 -306.47214 0 46600 -306.47272 -306.47272 -3.5511854 -3.1994354 -3.4351618 -4.0189588 -306.47272 0 46700 -306.47274 -306.47274 -0.047764863 -0.18570438 0.069376078 -0.026966284 -306.47274 0 46800 -306.47274 -306.47274 -0.0097906047 0.72748757 -0.15475601 -0.60210338 -306.47274 0 46900 -306.47274 -306.47274 0.20657196 0.25340582 0.095894672 0.27041538 -306.47274 0 47000 -306.47274 -306.47274 -0.049422938 -0.061477433 -0.024197364 -0.062594016 -306.47274 0 47100 -306.47274 -306.47274 -0.00053466269 -0.00065552216 -0.00017708183 -0.00077138408 -306.47274 0 47200 -306.47274 -306.47274 -0.00093679467 0.000570452 -0.0026909626 -0.00068987345 -306.47274 0 47300 -306.47274 -306.47274 -4.9269728e-07 4.9312745e-06 -1.0891001e-06 -5.3202663e-06 -306.47274 0 47311 -306.47274 -306.47274 -0.000100365 -4.3781511e-06 -7.8132279e-06 -0.00028890364 -306.47274 0 Loop time of 0.863079 on 1 procs for 753 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 = -306.472144106 -306.472742773 -306.472742773 Force two-norm initial, final = 0.370895 3.427e-07 Force max component initial, final = 0.354828 3.41706e-07 Final line search alpha, max atom move = 1 3.41706e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76761 | 0.76761 | 0.76761 | 0.0 | 88.94 Neigh | 0.01014 | 0.01014 | 0.01014 | 0.0 | 1.17 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 2.34 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.06421 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 47311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47311 -306.4771 -306.4771 -196.8432 -380.55365 -35.292462 -174.6835 -306.4771 0 47400 -306.47845 -306.47845 7.9098596 7.9703854 8.0223533 7.7368402 -306.47845 0 47500 -306.47848 -306.47848 -0.18829676 0.10580467 -0.55767782 -0.11301713 -306.47848 0 47600 -306.47848 -306.47848 -0.081247044 -0.92217579 0.37954205 0.2988926 -306.47848 0 47700 -306.47848 -306.47848 -0.022340035 -0.021982795 -0.024947456 -0.020089853 -306.47848 0 47800 -306.47848 -306.47848 0.0041196883 0.012479737 -0.0013916674 0.0012709952 -306.47848 0 47900 -306.47848 -306.47848 -0.0012181895 0.0025020089 -0.01127278 0.0051162023 -306.47848 0 47997 -306.47848 -306.47848 -7.2422098e-05 0.00042971046 -3.9139106e-05 -0.00060783765 -306.47848 0 Loop time of 1.22379 on 1 procs for 686 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 = -306.477104516 -306.478478409 -306.478478409 Force two-norm initial, final = 0.508509 1.03522e-06 Force max component initial, final = 0.450102 7.18806e-07 Final line search alpha, max atom move = 1 7.18806e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 88.23 Neigh | 0.014556 | 0.014556 | 0.014556 | 0.0 | 1.19 Comm | 0.033625 | 0.033625 | 0.033625 | 0.0 | 2.75 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.09505 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 47997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47997 -306.48937 -306.48937 -233.93556 -393.45287 -45.286661 -263.06716 -306.48937 0 48000 -306.48954 -306.48954 161.86407 257.08436 49.955799 178.55204 -306.48954 0 48100 -306.49145 -306.49145 0.94634871 2.0757732 -0.97029517 1.7335681 -306.49145 0 48200 -306.49147 -306.49147 0.47571147 -4.1598387 2.5551478 3.0318253 -306.49147 0 48300 -306.49147 -306.49147 -0.12933063 -0.24622445 -0.022427621 -0.11933981 -306.49147 0 48400 -306.49147 -306.49147 0.57780365 0.87472826 0.0015240828 0.85715862 -306.49147 0 48500 -306.49148 -306.49148 -0.0014596039 -0.0018123891 -0.0020164573 -0.00054996543 -306.49148 0 48600 -306.49148 -306.49148 -0.00019921501 -0.00034306057 0.00035325434 -0.0006078388 -306.49148 0 48700 -306.49148 -306.49148 -3.6620603e-07 -1.6917771e-05 1.1475316e-05 4.3438374e-06 -306.49148 0 48800 -306.49148 -306.49148 1.9746034e-08 1.6473242e-08 3.4742553e-08 8.0223062e-09 -306.49148 0 48824 -306.49148 -306.49148 1.3474019e-08 1.0810501e-07 -4.9782261e-08 -1.7900694e-08 -306.49148 0 Loop time of 1.35385 on 1 procs for 827 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 = -306.489366398 -306.491475008 -306.491475008 Force two-norm initial, final = 0.575786 1.50021e-10 Force max component initial, final = 0.465184 1.27803e-10 Final line search alpha, max atom move = 1 1.27803e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 81.71 Neigh | 0.057207 | 0.057207 | 0.057207 | 0.0 | 4.23 Comm | 0.050198 | 0.050198 | 0.050198 | 0.0 | 3.71 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.013232 | 0.013232 | 0.013232 | 0.0 | 0.98 Other | | 0.1268 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 48824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48824 -306.50699 -306.50699 -228.50773 -331.8409 -53.525547 -300.15674 -306.50699 0 48900 -306.50919 -306.50919 -35.094669 -14.169364 -66.463943 -24.6507 -306.50919 0 49000 -306.50925 -306.50925 -1.0001152 -1.7185917 -1.4864984 0.20474438 -306.50925 0 49100 -306.50925 -306.50925 0.77793749 0.77150377 0.77478281 0.78752589 -306.50925 0 49200 -306.50925 -306.50925 0.0022198013 0.081419019 -0.32982693 0.25506732 -306.50925 0 49300 -306.50925 -306.50925 -0.046240673 -0.053004277 -0.055427799 -0.030289944 -306.50925 0 49400 -306.50925 -306.50925 -0.058461538 0.0176142 -0.15330204 -0.039696771 -306.50925 0 49466 -306.50925 -306.50925 -0.0019597371 0.00079402011 -0.0028162512 -0.0038569804 -306.50925 0 Loop time of 1.07042 on 1 procs for 642 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 = -306.50699443 -306.509252109 -306.509252109 Force two-norm initial, final = 0.547013 1.29325e-05 Force max component initial, final = 0.392154 4.55812e-06 Final line search alpha, max atom move = 1 4.55812e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86743 | 0.86743 | 0.86743 | 0.0 | 81.04 Neigh | 0.036064 | 0.036064 | 0.036064 | 0.0 | 3.37 Comm | 0.01942 | 0.01942 | 0.01942 | 0.0 | 1.81 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.06 Other | | 0.1467 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 49466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49466 -306.52528 -306.52528 -175.47892 -204.94664 -57.962541 -263.52758 -306.52528 0 49500 -306.5265 -306.5265 -16.242903 -4.2727204 -51.686894 7.2309062 -306.5265 0 49600 -306.52682 -306.52682 2.9814934 5.5298797 -0.82785838 4.242459 -306.52682 0 49700 -306.52682 -306.52682 -0.31973614 -0.54844161 -0.1070811 -0.30368572 -306.52682 0 49800 -306.52682 -306.52682 -0.13345461 -0.27459832 0.018789689 -0.1445552 -306.52682 0 49900 -306.52682 -306.52682 -0.86711494 -0.6471717 -1.6024912 -0.3516819 -306.52682 0 50000 -306.52682 -306.52682 -0.14181429 -0.2252739 -0.045454061 -0.15471491 -306.52682 0 50100 -306.52682 -306.52682 -0.11034495 -0.16369919 0.073493799 -0.24082947 -306.52682 0 50200 -306.52682 -306.52682 -0.0097112438 0.0044566118 -0.0085068112 -0.025083532 -306.52682 0 50300 -306.52682 -306.52682 -0.002138739 -0.0022636385 -0.0021782592 -0.0019743192 -306.52682 0 50400 -306.52682 -306.52682 -1.0556747e-08 4.809287e-08 -3.0025224e-08 -4.9737887e-08 -306.52682 0 50500 -306.52682 -306.52682 5.6863774e-09 6.3887143e-09 -1.9956714e-09 1.2666089e-08 -306.52682 0 50563 -306.52682 -306.52682 1.106383e-08 7.5513531e-09 1.1628849e-08 1.4011289e-08 -306.52682 0 Loop time of 1.73862 on 1 procs for 1097 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 = -306.52527538 -306.526818186 -306.526818186 Force two-norm initial, final = 0.413262 2.36582e-11 Force max component initial, final = 0.311275 1.65514e-11 Final line search alpha, max atom move = 1 1.65514e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4907 | 1.4907 | 1.4907 | 0.0 | 85.74 Neigh | 0.030268 | 0.030268 | 0.030268 | 0.0 | 1.74 Comm | 0.030309 | 0.030309 | 0.030309 | 0.0 | 1.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.07 Other | | 0.186 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 50563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50563 -306.53697 -306.53697 -83.145708 -50.116451 -54.397825 -144.92285 -306.53697 0 50600 -306.53737 -306.53737 -1.1734302 -1.1542138 -8.6900532 6.3239765 -306.53737 0 50700 -306.53743 -306.53743 0.25965881 0.087053254 0.35101193 0.34091124 -306.53743 0 50800 -306.53743 -306.53743 -0.0095888075 0.1850363 -0.046506426 -0.1672963 -306.53743 0 50900 -306.53743 -306.53743 0.17966016 0.15150292 0.17798383 0.20949373 -306.53743 0 50972 -306.53743 -306.53743 0.0017812525 0.0047427069 0.0010487935 -0.00044774298 -306.53743 0 Loop time of 0.443957 on 1 procs for 409 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 = -306.536970372 -306.537433971 -306.537433971 Force two-norm initial, final = 0.200414 6.39049e-06 Force max component initial, final = 0.171116 5.59867e-06 Final line search alpha, max atom move = 1 5.59867e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34863 | 0.34863 | 0.34863 | 0.0 | 78.53 Neigh | 0.047565 | 0.047565 | 0.047565 | 0.0 | 10.71 Comm | 0.012686 | 0.012686 | 0.012686 | 0.0 | 2.86 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.09 Other | | 0.03458 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50972 -306.53477 -306.53477 21.335813 62.367093 -35.857011 37.497356 -306.53477 0 51000 -306.53485 -306.53485 15.241634 16.363654 27.098153 2.2630946 -306.53485 0 51100 -306.53486 -306.53486 1.7461277 2.9499112 1.3580987 0.93037313 -306.53486 0 51200 -306.53486 -306.53486 0.7572002 1.5819435 0.19991965 0.48973746 -306.53486 0 51300 -306.53486 -306.53486 0.47728513 0.16833684 0.18590913 1.0776094 -306.53486 0 51400 -306.53486 -306.53486 0.34342448 0.31047908 0.43783213 0.28196224 -306.53486 0 51500 -306.53486 -306.53486 0.14467506 0.11874105 0.1698772 0.14540693 -306.53486 0 51600 -306.53486 -306.53486 0.10895759 0.043970983 0.30618352 -0.023281722 -306.53486 0 51700 -306.53486 -306.53486 -0.11883771 -0.56052035 0.3809205 -0.17691328 -306.53486 0 51800 -306.53486 -306.53486 -0.15877229 -0.21255411 -0.16379244 -0.099970329 -306.53486 0 51813 -306.53486 -306.53486 0.010457385 0.00039695499 0.021245165 0.0097300343 -306.53486 0 Loop time of 1.45976 on 1 procs for 841 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 = -306.534773763 -306.534864815 -306.534864815 Force two-norm initial, final = 0.099031 7.55135e-05 Force max component initial, final = 0.0736259 2.50838e-05 Final line search alpha, max atom move = 1 2.50838e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2161 | 1.2161 | 1.2161 | 0.0 | 83.31 Neigh | 0.008147 | 0.008147 | 0.008147 | 0.0 | 0.56 Comm | 0.077478 | 0.077478 | 0.077478 | 0.0 | 5.31 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.06 Other | | 0.157 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51813 -306.5148 -306.5148 126.50539 123.9887 3.664635 251.86283 -306.5148 0 51900 -306.51602 -306.51602 16.635334 21.183355 14.950778 13.771868 -306.51602 0 52000 -306.51606 -306.51606 -2.7798804 -3.4227785 -2.7078685 -2.2089943 -306.51606 0 52100 -306.51606 -306.51606 -0.44175339 -0.79604444 -0.4600184 -0.069197321 -306.51606 0 52200 -306.51606 -306.51606 0.43881267 0.31817556 0.36076073 0.63750172 -306.51606 0 52300 -306.51606 -306.51606 0.059195873 0.1224182 0.062386143 -0.0072167288 -306.51606 0 52400 -306.51606 -306.51606 0.15507324 0.13355482 0.091331096 0.24033379 -306.51606 0 52500 -306.51606 -306.51606 0.11282818 0.23037502 -0.086960249 0.19506976 -306.51606 0 52600 -306.51606 -306.51606 -0.031415863 -0.041515854 -0.011517679 -0.041214055 -306.51606 0 52700 -306.51606 -306.51606 1.4770906e-05 -0.00017173712 4.8548989e-05 0.00016750085 -306.51606 0 52800 -306.51606 -306.51606 4.3025106e-05 0.00021514035 6.5821651e-05 -0.00015188668 -306.51606 0 52823 -306.51606 -306.51606 1.1936004e-05 3.1546802e-05 -1.2309964e-05 1.6571172e-05 -306.51606 0 Loop time of 0.980674 on 1 procs for 1010 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 = -306.514799597 -306.516061236 -306.516061236 Force two-norm initial, final = 0.345392 4.50406e-08 Force max component initial, final = 0.297343 3.72547e-08 Final line search alpha, max atom move = 1 3.72547e-08 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84012 | 0.84012 | 0.84012 | 0.0 | 85.67 Neigh | 0.031105 | 0.031105 | 0.031105 | 0.0 | 3.17 Comm | 0.036961 | 0.036961 | 0.036961 | 0.0 | 3.77 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.07141 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 52823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52823 -306.47972 -306.47972 224.27049 162.04394 58.095476 452.67205 -306.47972 0 52900 -306.48357 -306.48357 0.86844874 -1.5195639 5.5534946 -1.4285845 -306.48357 0 53000 -306.48368 -306.48368 -0.20850134 -0.66543514 0.78666435 -0.74673323 -306.48368 0 53100 -306.48368 -306.48368 1.0512733 2.4335912 0.23691163 0.48331713 -306.48368 0 53200 -306.48368 -306.48368 0.010016915 -0.029767657 0.0053093867 0.054509016 -306.48368 0 53300 -306.48368 -306.48368 -0.0029093684 -0.0027531588 -0.0072594858 0.0012845393 -306.48368 0 53400 -306.48368 -306.48368 0.0023499115 0.0041085374 -0.0017521249 0.0046933219 -306.48368 0 53500 -306.48368 -306.48368 0.00022241143 5.436208e-05 0.00075383384 -0.00014096162 -306.48368 0 53514 -306.48368 -306.48368 -0.000256599 -0.00014476414 -0.00043730365 -0.0001877292 -306.48368 0 Loop time of 1.30071 on 1 procs for 691 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 = -306.479715939 -306.483681446 -306.483681446 Force two-norm initial, final = 0.597926 6.44237e-07 Force max component initial, final = 0.534566 5.16753e-07 Final line search alpha, max atom move = 1 5.16753e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 85.43 Neigh | 0.044768 | 0.044768 | 0.044768 | 0.0 | 3.44 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 1.49 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.05 Other | | 0.1244 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 53514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53514 -306.43811 -306.43811 291.53228 177.60602 110.55238 586.43845 -306.43811 0 53600 -306.44482 -306.44482 -21.812284 -21.196576 -14.421847 -29.818429 -306.44482 0 53700 -306.44498 -306.44498 -0.48320979 -0.88933666 -0.71896002 0.1586673 -306.44498 0 53800 -306.44499 -306.44499 -0.69396231 -1.1868137 -0.76666372 -0.12840953 -306.44499 0 53900 -306.44499 -306.44499 0.17457269 1.0026751 -0.76877998 0.28982299 -306.44499 0 54000 -306.44499 -306.44499 0.040564066 0.077591096 0.0043220038 0.039779098 -306.44499 0 54100 -306.44499 -306.44499 0.012074072 0.0018347958 0.034758825 -0.00037140625 -306.44499 0 54195 -306.44499 -306.44499 -0.0024457471 -0.013135785 0.0019364127 0.0038621307 -306.44499 0 Loop time of 1.41983 on 1 procs for 681 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 = -306.438105475 -306.444986213 -306.444986213 Force two-norm initial, final = 0.772016 1.83529e-05 Force max component initial, final = 0.69289 1.5534e-05 Final line search alpha, max atom move = 1 1.5534e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1738 | 1.1738 | 1.1738 | 0.0 | 82.67 Neigh | 0.10823 | 0.10823 | 0.10823 | 0.0 | 7.62 Comm | 0.033978 | 0.033978 | 0.033978 | 0.0 | 2.39 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.103 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 115 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 : 54195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54195 -306.39917 -306.39917 315.65085 174.55228 147.97741 624.42287 -306.39917 0 54200 -306.40397 -306.40397 -53.601035 -142.45737 -93.339886 74.994155 -306.40397 0 54300 -306.40739 -306.40739 -4.2338885 -2.4092458 -6.2417575 -4.0506622 -306.40739 0 54400 -306.40748 -306.40748 -1.0176128 -0.96645549 -2.5598069 0.47342387 -306.40748 0 54500 -306.40748 -306.40748 -0.79983496 0.087852747 -2.1172468 -0.3701108 -306.40748 0 54600 -306.40748 -306.40748 -0.13568004 -0.11700701 -0.24433647 -0.04569665 -306.40748 0 54700 -306.40748 -306.40748 -0.028803977 0.08060201 -0.19934413 0.032330184 -306.40748 0 54800 -306.40748 -306.40748 -0.038984555 0.10009699 -0.13734123 -0.079709423 -306.40748 0 54900 -306.40748 -306.40748 0.028234322 0.062689362 0.0095641366 0.012449466 -306.40748 0 54940 -306.40748 -306.40748 -0.0073761581 -0.00107087 -0.0071298588 -0.013927745 -306.40748 0 Loop time of 1.5166 on 1 procs for 745 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.399165746 -306.407481945 -306.407481945 Force two-norm initial, final = 0.830091 3.59036e-05 Force max component initial, final = 0.738266 1.64635e-05 Final line search alpha, max atom move = 1 1.64635e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 79.72 Neigh | 0.086708 | 0.086708 | 0.086708 | 0.0 | 5.72 Comm | 0.090714 | 0.090714 | 0.090714 | 0.0 | 5.98 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.05 Other | | 0.1292 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 95 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54940 -306.36757 -306.36757 301.64234 157.86594 165.41365 581.64743 -306.36757 0 55000 -306.37525 -306.37525 -10.741418 -32.699764 6.5692768 -6.0937673 -306.37525 0 55100 -306.3755 -306.3755 -7.5973299 -10.471594 -1.2968364 -11.023559 -306.3755 0 55200 -306.3755 -306.3755 0.81400132 0.89074917 0.80075994 0.75049486 -306.3755 0 55300 -306.3755 -306.3755 0.0015308127 0.014882713 0.031040423 -0.041330698 -306.3755 0 55400 -306.3755 -306.3755 0.00043496733 0.00042588619 0.00046758443 0.00041143137 -306.3755 0 55500 -306.3755 -306.3755 1.5292177e-07 -1.6671242e-06 1.714296e-06 4.1159346e-07 -306.3755 0 55600 -306.3755 -306.3755 2.7272175e-08 4.5739029e-08 8.1213142e-09 2.7956183e-08 -306.3755 0 55700 -306.3755 -306.3755 -2.6108293e-09 2.3565714e-08 -2.8571216e-08 -2.826986e-09 -306.3755 0 55800 -306.3755 -306.3755 -1.068231e-09 -2.7890599e-09 3.4551771e-09 -3.8708101e-09 -306.3755 0 55864 -306.3755 -306.3755 -3.3160163e-09 -8.6469362e-09 -1.391453e-09 9.0340237e-11 -306.3755 0 Loop time of 1.02242 on 1 procs for 924 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 = -306.367572957 -306.375501737 -306.375501737 Force two-norm initial, final = 0.787939 1.18259e-11 Force max component initial, final = 0.688181 1.02391e-11 Final line search alpha, max atom move = 1 1.02391e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82972 | 0.82972 | 0.82972 | 0.0 | 81.15 Neigh | 0.07227 | 0.07227 | 0.07227 | 0.0 | 7.07 Comm | 0.039061 | 0.039061 | 0.039061 | 0.0 | 3.82 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.08035 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 55864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55864 -306.34357 -306.34357 266.20768 132.96132 164.58372 501.07799 -306.34357 0 55900 -306.34977 -306.34977 -9.1305973 12.547005 -27.032641 -12.906156 -306.34977 0 56000 -306.35017 -306.35017 -5.1580837 -13.87446 -19.891436 18.291644 -306.35017 0 56100 -306.35018 -306.35018 1.26212 1.0021949 2.8049694 -0.020804353 -306.35018 0 56200 -306.35019 -306.35019 0.72178106 1.4691512 0.22698735 0.46920461 -306.35019 0 56300 -306.35019 -306.35019 0.001761765 0.068349437 -0.049943768 -0.013120374 -306.35019 0 56400 -306.35019 -306.35019 0.01579342 -0.013434281 0.06296734 -0.0021527981 -306.35019 0 56500 -306.35019 -306.35019 0.014553833 0.022202135 0.001827354 0.019632009 -306.35019 0 56600 -306.35019 -306.35019 -7.3190633e-07 5.6208793e-05 -2.4487186e-05 -3.3917326e-05 -306.35019 0 56700 -306.35019 -306.35019 -2.3451341e-07 -2.9765523e-07 -1.8722568e-07 -2.1865933e-07 -306.35019 0 56723 -306.35019 -306.35019 1.2905507e-08 7.5726502e-08 5.3637204e-09 -4.23737e-08 -306.35019 0 Loop time of 0.781515 on 1 procs for 859 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 = -306.343565886 -306.350185344 -306.350185344 Force two-norm initial, final = 0.694888 1.04386e-10 Force max component initial, final = 0.593239 8.9714e-11 Final line search alpha, max atom move = 1 8.9714e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.666 | 0.666 | 0.666 | 0.0 | 85.22 Neigh | 0.030245 | 0.030245 | 0.030245 | 0.0 | 3.87 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 2.80 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.06246 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 56723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56723 -306.32588 -306.32588 226.00134 106.85976 149.65308 421.49117 -306.32588 0 56800 -306.33097 -306.33097 30.582297 16.083976 30.275832 45.387082 -306.33097 0 56900 -306.33109 -306.33109 -0.064511258 -0.010831885 0.17580712 -0.35850901 -306.33109 0 57000 -306.33109 -306.33109 -0.61194732 -0.75383119 -0.99279092 -0.089219839 -306.33109 0 57100 -306.33109 -306.33109 0.0038264923 0.0049010842 -0.010296485 0.016874877 -306.33109 0 57200 -306.33109 -306.33109 0.0003025646 -6.140759e-05 0.00052700004 0.00044210136 -306.33109 0 57300 -306.33109 -306.33109 9.5568485e-05 0.00013681131 0.00016159251 -1.1698364e-05 -306.33109 0 57347 -306.33109 -306.33109 -0.00044590974 -0.00011427627 -0.00094294468 -0.00028050828 -306.33109 0 Loop time of 1.08011 on 1 procs for 624 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.325878308 -306.331088805 -306.331088805 Force two-norm initial, final = 0.595785 1.18638e-06 Force max component initial, final = 0.499287 1.11735e-06 Final line search alpha, max atom move = 1 1.11735e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89855 | 0.89855 | 0.89855 | 0.0 | 83.19 Neigh | 0.065949 | 0.065949 | 0.065949 | 0.0 | 6.11 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 1.71 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.09645 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 57347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57347 -306.31329 -306.31329 196.81075 99.054926 124.76125 366.61607 -306.31329 0 57400 -306.31723 -306.31723 -0.10368981 -3.2433904 2.83632 0.096000964 -306.31723 0 57500 -306.31735 -306.31735 0.058037354 0.056669964 -0.028049024 0.14549112 -306.31735 0 57600 -306.31735 -306.31735 0.61916592 1.0319268 -0.31106988 1.1366409 -306.31735 0 57700 -306.31735 -306.31735 0.48174872 0.24348524 0.48760696 0.71415396 -306.31735 0 57800 -306.31735 -306.31735 0.42003617 0.36722698 0.6640525 0.22882904 -306.31735 0 57900 -306.31735 -306.31735 0.086306439 0.014663812 0.19431722 0.049938289 -306.31735 0 58000 -306.31735 -306.31735 0.0099018118 0.005286131 0.019697998 0.0047213061 -306.31735 0 58100 -306.31735 -306.31735 0.0050627206 0.0032723738 0.0100048 0.0019109875 -306.31735 0 58200 -306.31735 -306.31735 -6.0110863e-06 -2.41101e-05 -1.8873971e-05 2.4950812e-05 -306.31735 0 58300 -306.31735 -306.31735 -4.4270756e-07 -9.1324552e-07 -2.0256937e-06 1.6108165e-06 -306.31735 0 58307 -306.31735 -306.31735 7.608817e-06 9.8679345e-06 2.316834e-05 -1.0209824e-05 -306.31735 0 Loop time of 1.6371 on 1 procs for 960 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313293606 -306.317352346 -306.317352346 Force two-norm initial, final = 0.52159 3.31811e-08 Force max component initial, final = 0.434481 2.7465e-08 Final line search alpha, max atom move = 1 2.7465e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3537 | 1.3537 | 1.3537 | 0.0 | 82.69 Neigh | 0.090926 | 0.090926 | 0.090926 | 0.0 | 5.55 Comm | 0.026759 | 0.026759 | 0.026759 | 0.0 | 1.63 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.06 Other | | 0.1645 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 58307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58307 -306.30478 -306.30478 184.62255 118.39341 93.550841 341.92341 -306.30478 0 58400 -306.30796 -306.30796 8.3297952 11.860753 5.9344565 7.1941759 -306.30796 0 58500 -306.30799 -306.30799 1.1504572 1.046318 0.90327817 1.5017753 -306.30799 0 58600 -306.30799 -306.30799 -0.036128906 -0.037863847 0.00037786841 -0.070900738 -306.30799 0 58700 -306.30799 -306.30799 -0.0040179474 -0.000609972 -0.0053811972 -0.006062673 -306.30799 0 58800 -306.30799 -306.30799 -1.0901731e-05 3.1173181e-06 -2.4607248e-05 -1.1215263e-05 -306.30799 0 58900 -306.30799 -306.30799 6.5104442e-08 1.4288079e-07 5.5271125e-08 -2.8385888e-09 -306.30799 0 59000 -306.30799 -306.30799 1.2955327e-07 1.2573638e-07 1.5302064e-07 1.0990278e-07 -306.30799 0 59049 -306.30799 -306.30799 -2.0870681e-08 -1.742057e-08 -2.5926862e-08 -1.9264612e-08 -306.30799 0 Loop time of 0.914341 on 1 procs for 742 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 = -306.304780598 -306.307990203 -306.307990203 Force two-norm initial, final = 0.483939 4.68745e-11 Force max component initial, final = 0.405375 3.07479e-11 Final line search alpha, max atom move = 1 3.07479e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74185 | 0.74185 | 0.74185 | 0.0 | 81.14 Neigh | 0.039108 | 0.039108 | 0.039108 | 0.0 | 4.28 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 4.19 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.09 Other | | 0.09408 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 59049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59049 -306.29954 -306.29954 176.43728 139.23999 59.00618 331.06568 -306.29954 0 59100 -306.30191 -306.30191 -1.5822544 -8.2361757 5.806431 -2.3170184 -306.30191 0 59200 -306.30204 -306.30204 -2.0453901 -7.9645174 1.1904502 0.63789688 -306.30204 0 59300 -306.30204 -306.30204 -0.90174101 -1.0986245 -1.2792918 -0.32730673 -306.30204 0 59400 -306.30204 -306.30204 -0.16442722 0.07944251 -0.13566066 -0.43706351 -306.30204 0 59500 -306.30204 -306.30204 -0.0062407807 0.012185683 -0.083340417 0.052432392 -306.30204 0 59600 -306.30204 -306.30204 -0.0074743915 -0.0079577254 -0.006212043 -0.0082534059 -306.30204 0 59700 -306.30204 -306.30204 -2.5135195e-06 7.1499365e-05 1.6494981e-06 -8.0689421e-05 -306.30204 0 59800 -306.30204 -306.30204 -2.1712036e-06 -1.9711769e-06 -1.9897732e-06 -2.5526606e-06 -306.30204 0 59900 -306.30204 -306.30204 5.1464421e-09 9.7620458e-09 2.7028976e-09 2.9743828e-09 -306.30204 0 59959 -306.30204 -306.30204 4.5357007e-10 8.0937317e-11 1.0506849e-09 2.2908796e-10 -306.30204 0 Loop time of 1.59527 on 1 procs for 910 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 = -306.299535015 -306.302042829 -306.302042829 Force two-norm initial, final = 0.463656 2.15717e-12 Force max component initial, final = 0.392644 1.24655e-12 Final line search alpha, max atom move = 1 1.24655e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 86.32 Neigh | 0.035615 | 0.035615 | 0.035615 | 0.0 | 2.23 Comm | 0.022564 | 0.022564 | 0.022564 | 0.0 | 1.41 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.05 Other | | 0.1591 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 51 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 : 59959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59959 -306.29663 -306.29663 152.63842 135.82276 23.104611 298.98789 -306.29663 0 60000 -306.29832 -306.29832 -1.8426502 -3.2158736 -1.7883381 -0.52373889 -306.29832 0 60100 -306.2984 -306.2984 1.2816648 2.0100581 0.013435457 1.8215008 -306.2984 0 60200 -306.2984 -306.2984 -1.3400223 -1.4620548 -1.2273447 -1.3306673 -306.2984 0 60300 -306.2984 -306.2984 0.00093582838 0.00052100626 0.0055469544 -0.0032604755 -306.2984 0 60400 -306.2984 -306.2984 -7.3742948e-05 -6.7909005e-05 -6.728331e-05 -8.6036529e-05 -306.2984 0 60500 -306.2984 -306.2984 4.4548723e-07 -2.7821494e-06 1.1096577e-06 3.0089534e-06 -306.2984 0 60600 -306.2984 -306.2984 4.3210815e-09 3.977676e-08 1.0078178e-08 -3.6891693e-08 -306.2984 0 60622 -306.2984 -306.2984 -5.5112379e-09 -4.5928074e-09 -1.6367283e-09 -1.0304178e-08 -306.2984 0 Loop time of 0.95719 on 1 procs for 663 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 = -306.296626603 -306.298398647 -306.298398647 Force two-norm initial, final = 0.415112 1.6289e-11 Force max component initial, final = 0.354719 1.22253e-11 Final line search alpha, max atom move = 1 1.22253e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84391 | 0.84391 | 0.84391 | 0.0 | 88.17 Neigh | 0.02264 | 0.02264 | 0.02264 | 0.0 | 2.37 Comm | 0.036103 | 0.036103 | 0.036103 | 0.0 | 3.77 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.06 Other | | 0.05383 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 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 : 60622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60622 -306.29455 -306.29455 111.76321 105.98512 -9.7624443 239.06695 -306.29455 0 60700 -306.29562 -306.29562 -5.1363188 -5.610448 -6.612629 -3.1858793 -306.29562 0 60800 -306.29563 -306.29563 0.42633954 1.7411286 -0.055540742 -0.40656919 -306.29563 0 60900 -306.29563 -306.29563 1.1201941 0.10931499 1.0766801 2.1745873 -306.29563 0 61000 -306.29563 -306.29563 0.058053413 0.14813436 -0.01435697 0.04038285 -306.29563 0 61100 -306.29563 -306.29563 -0.0057846411 -0.017115379 0.0013888898 -0.0016274346 -306.29563 0 61195 -306.29563 -306.29563 0.0019139087 0.00058306699 0.0044517615 0.00070689766 -306.29563 0 Loop time of 0.597588 on 1 procs for 573 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 = -306.294554006 -306.295629342 -306.295629342 Force two-norm initial, final = 0.329475 5.59618e-06 Force max component initial, final = 0.283709 5.28459e-06 Final line search alpha, max atom move = 1 5.28459e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51055 | 0.51055 | 0.51055 | 0.0 | 85.43 Neigh | 0.018323 | 0.018323 | 0.018323 | 0.0 | 3.07 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 2.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.054 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61195 -306.29216 -306.29216 71.960795 71.357858 -33.158024 177.68255 -306.29216 0 61200 -306.29253 -306.29253 -3.5731913 8.3395996 -159.36261 140.30344 -306.29253 0 61300 -306.29273 -306.29273 4.1483264 3.5187303 4.4622873 4.4639616 -306.29273 0 61400 -306.29273 -306.29273 -0.14791058 -0.27333548 0.57757769 -0.74797396 -306.29273 0 61500 -306.29273 -306.29273 0.011925267 0.02370664 0.0098666301 0.0022025302 -306.29273 0 61600 -306.29273 -306.29273 0.0029976683 0.0032617079 0.0027178729 0.0030134241 -306.29273 0 61652 -306.29273 -306.29273 8.8969582e-07 4.0142897e-06 -2.2638526e-06 9.1865035e-07 -306.29273 0 Loop time of 0.677605 on 1 procs for 457 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 = -306.292155497 -306.292730837 -306.292730837 Force two-norm initial, final = 0.244384 8.20637e-09 Force max component initial, final = 0.210906 4.76517e-09 Final line search alpha, max atom move = 1 4.76517e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54969 | 0.54969 | 0.54969 | 0.0 | 81.12 Neigh | 0.021624 | 0.021624 | 0.021624 | 0.0 | 3.19 Comm | 0.039951 | 0.039951 | 0.039951 | 0.0 | 5.90 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.07 Other | | 0.0658 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 43 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 : 61652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61652 -306.28946 -306.28946 41.7227 47.489847 -44.261457 121.93971 -306.28946 0 61700 -306.28971 -306.28971 2.260431 3.5637354 2.493329 0.72422847 -306.28971 0 61800 -306.28972 -306.28972 -0.076311161 -0.015457862 -0.055669377 -0.15780624 -306.28972 0 61900 -306.28972 -306.28972 -0.17239086 -0.33503717 -0.24302045 0.060885025 -306.28972 0 62000 -306.28972 -306.28972 -0.035997152 -0.010110249 -0.04135152 -0.056529687 -306.28972 0 62100 -306.28972 -306.28972 -0.00029094806 -0.00034447907 -0.00040224656 -0.00012611855 -306.28972 0 62200 -306.28972 -306.28972 -7.6371155e-08 -1.5035246e-07 -1.3379544e-06 1.2591934e-06 -306.28972 0 62300 -306.28972 -306.28972 3.8610387e-09 2.9027973e-08 -5.0635896e-08 3.3191039e-08 -306.28972 0 62317 -306.28972 -306.28972 1.1696704e-08 9.4936826e-09 1.7340929e-08 8.2555006e-09 -306.28972 0 Loop time of 1.0052 on 1 procs for 665 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 = -306.289459363 -306.289718582 -306.289718582 Force two-norm initial, final = 0.172566 2.7934e-11 Force max component initial, final = 0.14476 2.05896e-11 Final line search alpha, max atom move = 1 2.05896e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90726 | 0.90726 | 0.90726 | 0.0 | 90.26 Neigh | 0.015535 | 0.015535 | 0.015535 | 0.0 | 1.55 Comm | 0.016967 | 0.016967 | 0.016967 | 0.0 | 1.69 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.06468 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 62317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62317 -306.28742 -306.28742 19.83677 37.70109 -44.857119 66.666339 -306.28742 0 62400 -306.28749 -306.28749 -0.060731139 -0.1073909 0.30805229 -0.38285481 -306.28749 0 62500 -306.28749 -306.28749 0.045841543 0.20884675 0.15309059 -0.22441271 -306.28749 0 62600 -306.28749 -306.28749 0.11572305 0.11733747 0.13114744 0.098684253 -306.28749 0 62700 -306.28749 -306.28749 0.00049650768 0.0046354926 -0.0045546986 0.001408729 -306.28749 0 62739 -306.28749 -306.28749 -0.00075217977 -0.0003879407 -0.00062202396 -0.0012465747 -306.28749 0 Loop time of 0.768813 on 1 procs for 422 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 = -306.287417074 -306.287494109 -306.287494109 Force two-norm initial, final = 0.10916 2.17311e-06 Force max component initial, final = 0.0791489 1.47995e-06 Final line search alpha, max atom move = 1 1.47995e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68732 | 0.68732 | 0.68732 | 0.0 | 89.40 Neigh | 0.023264 | 0.023264 | 0.023264 | 0.0 | 3.03 Comm | 0.023537 | 0.023537 | 0.023537 | 0.0 | 3.06 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.06 Other | | 0.03416 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 62739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62739 -306.28721 -306.28721 1.9919256 37.974037 -39.261319 7.2630592 -306.28721 0 62800 -306.28722 -306.28722 0.26094372 0.36071678 0.12058658 0.3015278 -306.28722 0 62900 -306.28722 -306.28722 -0.068401402 -0.17493864 0.11355306 -0.14381863 -306.28722 0 63000 -306.28722 -306.28722 -0.041414371 -0.12018334 0.087333812 -0.091393586 -306.28722 0 63100 -306.28722 -306.28722 -0.094524553 -0.10705436 -0.075726972 -0.10079233 -306.28722 0 63200 -306.28722 -306.28722 0.0013719775 0.0013420482 -0.00028870021 0.0030625846 -306.28722 0 63300 -306.28722 -306.28722 -1.9553927e-08 -1.61e-05 2.6537468e-05 -1.049613e-05 -306.28722 0 63400 -306.28722 -306.28722 2.8508029e-08 -6.5216097e-08 1.2574595e-07 2.4994238e-08 -306.28722 0 63441 -306.28722 -306.28722 2.1217232e-08 5.3677033e-08 1.1938796e-08 -1.9641332e-09 -306.28722 0 Loop time of 0.895055 on 1 procs for 702 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 = -306.287210874 -306.28721835 -306.28721835 Force two-norm initial, final = 0.0658128 6.6924e-11 Force max component initial, final = 0.0466145 6.37264e-11 Final line search alpha, max atom move = 1 6.37264e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79686 | 0.79686 | 0.79686 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 2.08 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.09 Other | | 0.0786 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 63441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63441 -306.28903 -306.28903 -19.19691 34.661782 -32.470502 -59.782009 -306.28903 0 63500 -306.28909 -306.28909 -0.7837755 -1.5407041 -2.7168803 1.9062579 -306.28909 0 63600 -306.28909 -306.28909 -0.8347593 0.76644455 -0.4807171 -2.7900054 -306.28909 0 63700 -306.28909 -306.28909 -0.26347697 -0.28979938 -0.33886851 -0.16176302 -306.28909 0 63800 -306.28909 -306.28909 0.065068146 0.035747805 0.055188233 0.1042684 -306.28909 0 63900 -306.28909 -306.28909 -0.0036917925 -0.0059414137 -0.0035997059 -0.001534258 -306.28909 0 63948 -306.28909 -306.28909 -0.0031171045 -0.0017753204 -0.0033601571 -0.0042158361 -306.28909 0 Loop time of 0.618914 on 1 procs for 507 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 = -306.289032263 -306.289089164 -306.289089164 Force two-norm initial, final = 0.0935801 6.74918e-06 Force max component initial, final = 0.0709788 5.00553e-06 Final line search alpha, max atom move = 1 5.00553e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54731 | 0.54731 | 0.54731 | 0.0 | 88.43 Neigh | 0.013807 | 0.013807 | 0.013807 | 0.0 | 2.23 Comm | 0.014146 | 0.014146 | 0.014146 | 0.0 | 2.29 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.04299 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 63948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63948 -306.29189 -306.29189 -50.64819 13.923053 -29.132279 -136.73534 -306.29189 0 64000 -306.29213 -306.29213 -14.104046 -11.281712 -12.3058 -18.724626 -306.29213 0 64100 -306.29214 -306.29214 0.14361321 1.250319 -0.90690654 0.087427198 -306.29214 0 64200 -306.29214 -306.29214 -0.33895545 -0.54513694 -0.67188508 0.20015567 -306.29214 0 64300 -306.29214 -306.29214 -0.013663472 0.030292563 -0.10774497 0.03646199 -306.29214 0 64400 -306.29214 -306.29214 0.021616221 0.065496172 -0.0074222057 0.0067746954 -306.29214 0 64500 -306.29214 -306.29214 0.00016285733 0.0003622397 0.00043532176 -0.00030898946 -306.29214 0 64600 -306.29214 -306.29214 4.6065475e-05 -7.0002268e-06 0.0001260424 1.9154254e-05 -306.29214 0 64651 -306.29214 -306.29214 -3.1257077e-06 4.4934689e-05 -2.9576409e-05 -2.4735402e-05 -306.29214 0 Loop time of 0.996172 on 1 procs for 703 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.291887431 -306.292143883 -306.292143883 Force two-norm initial, final = 0.17381 1.04716e-07 Force max component initial, final = 0.162339 5.33405e-08 Final line search alpha, max atom move = 1 5.33405e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83281 | 0.83281 | 0.83281 | 0.0 | 83.60 Neigh | 0.014195 | 0.014195 | 0.014195 | 0.0 | 1.42 Comm | 0.047704 | 0.047704 | 0.047704 | 0.0 | 4.79 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.07 Other | | 0.1006 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 64651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64651 -306.29488 -306.29488 -94.406068 -25.680028 -33.156914 -224.38126 -306.29488 0 64700 -306.29553 -306.29553 -30.109793 -14.919229 -61.358425 -14.051726 -306.29553 0 64800 -306.29555 -306.29555 -0.43617541 -0.24135215 -0.047714363 -1.0194597 -306.29555 0 64900 -306.29555 -306.29555 -1.7046294 -2.4721521 0.088111764 -2.729848 -306.29555 0 65000 -306.29555 -306.29555 -0.22936175 -0.11414722 -0.51717076 -0.056767265 -306.29555 0 65100 -306.29555 -306.29555 0.013652819 0.11135945 -0.032854093 -0.037546896 -306.29555 0 65200 -306.29555 -306.29555 0.053678573 0.076070558 0.058981011 0.025984151 -306.29555 0 65300 -306.29555 -306.29555 0.002604218 0.0082747351 0.0096683933 -0.010130475 -306.29555 0 65400 -306.29555 -306.29555 -0.0010941027 -0.0010717587 -0.0011190444 -0.001091505 -306.29555 0 65441 -306.29555 -306.29555 -1.7959148e-07 3.1328859e-05 -3.3612257e-05 1.7446238e-06 -306.29555 0 Loop time of 1.48514 on 1 procs for 790 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 = -306.294884782 -306.295549404 -306.295549404 Force two-norm initial, final = 0.281574 5.66969e-08 Force max component initial, final = 0.26637 3.98949e-08 Final line search alpha, max atom move = 1 3.98949e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 86.64 Neigh | 0.039232 | 0.039232 | 0.039232 | 0.0 | 2.64 Comm | 0.036958 | 0.036958 | 0.036958 | 0.0 | 2.49 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.05 Other | | 0.1213 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 65441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65441 -306.29814 -306.29814 -150.3242 -80.003654 -47.684067 -323.28489 -306.29814 0 65500 -306.29946 -306.29946 6.7379862 22.248812 4.1665609 -6.2014139 -306.29946 0 65600 -306.29951 -306.29951 -1.1332007 -1.1161588 -1.0777696 -1.2056738 -306.29951 0 65700 -306.29951 -306.29951 0.24380907 0.093695351 0.55054783 0.087184035 -306.29951 0 65800 -306.29951 -306.29951 0.19976555 0.21266574 0.19880525 0.18782566 -306.29951 0 65900 -306.29951 -306.29951 -0.044408966 -0.039256535 -0.040118027 -0.053852335 -306.29951 0 66000 -306.29951 -306.29951 0.0015319455 0.013639314 0.0046102639 -0.013653741 -306.29951 0 66100 -306.29951 -306.29951 0.028056004 0.023080947 0.022571503 0.038515561 -306.29951 0 66200 -306.29951 -306.29951 -0.001307945 -0.0013560656 -0.0012485511 -0.0013192183 -306.29951 0 66300 -306.29951 -306.29951 -1.1374487e-05 -1.020858e-05 -1.2755564e-05 -1.1159318e-05 -306.29951 0 66400 -306.29951 -306.29951 1.4629636e-09 4.5823966e-09 2.5212486e-09 -2.7147542e-09 -306.29951 0 66480 -306.29951 -306.29951 -2.0406098e-09 2.0855842e-09 -9.2362261e-09 1.0288125e-09 -306.29951 0 Loop time of 1.1122 on 1 procs for 1039 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 = -306.298140626 -306.299510413 -306.299510413 Force two-norm initial, final = 0.41329 1.52738e-11 Force max component initial, final = 0.383715 1.09593e-11 Final line search alpha, max atom move = 1 1.09593e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88784 | 0.88784 | 0.88784 | 0.0 | 79.83 Neigh | 0.064437 | 0.064437 | 0.064437 | 0.0 | 5.79 Comm | 0.040692 | 0.040692 | 0.040692 | 0.0 | 3.66 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.09 Other | | 0.118 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 66480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66480 -306.30322 -306.30322 -213.15641 -135.75479 -72.24621 -431.46823 -306.30322 0 66500 -306.30522 -306.30522 126.20739 187.30231 123.37932 67.94055 -306.30522 0 66600 -306.30566 -306.30566 -2.3141845 -3.4250994 -0.19390633 -3.3235477 -306.30566 0 66700 -306.30568 -306.30568 6.3382505 8.0964704 3.7621548 7.1561264 -306.30568 0 66800 -306.30568 -306.30568 -1.5721323 -0.66766553 -3.613259 -0.43547227 -306.30568 0 66900 -306.30568 -306.30568 0.029826109 -0.07196154 0.072565766 0.088874101 -306.30568 0 67000 -306.30568 -306.30568 0.051763837 0.049698825 0.040961556 0.064631132 -306.30568 0 67100 -306.30568 -306.30568 -0.001592732 0.0073687209 -0.022864083 0.010717166 -306.30568 0 67200 -306.30568 -306.30568 -0.04226392 -0.046999945 -0.051205515 -0.028586301 -306.30568 0 67300 -306.30568 -306.30568 -2.1008022e-07 2.8218368e-06 -2.1192785e-06 -1.332799e-06 -306.30568 0 67389 -306.30568 -306.30568 9.3242796e-07 1.0683604e-06 7.7316068e-07 9.5576281e-07 -306.30568 0 Loop time of 1.56243 on 1 procs for 909 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 = -306.303215937 -306.305679797 -306.305679797 Force two-norm initial, final = 0.561015 1.97685e-09 Force max component initial, final = 0.511979 1.26726e-09 Final line search alpha, max atom move = 1 1.26726e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3356 | 1.3356 | 1.3356 | 0.0 | 85.48 Neigh | 0.045544 | 0.045544 | 0.045544 | 0.0 | 2.91 Comm | 0.027041 | 0.027041 | 0.027041 | 0.0 | 1.73 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.06 Other | | 0.1531 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 67389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67389 -306.31321 -306.31321 -273.78814 -176.98879 -102.75168 -541.62394 -306.31321 0 67400 -306.316 -306.316 -263.11944 -267.52137 -277.61898 -244.21797 -306.316 0 67500 -306.3171 -306.3171 20.126151 35.307453 4.4384511 20.63255 -306.3171 0 67600 -306.31715 -306.31715 0.7600045 2.9487957 -2.4086948 1.7399126 -306.31715 0 67700 -306.31715 -306.31715 -0.01406029 -0.13151865 0.4015665 -0.31222872 -306.31715 0 67800 -306.31715 -306.31715 0.024557359 0.0065470732 0.033258135 0.033866869 -306.31715 0 67900 -306.31715 -306.31715 0.0035131933 -0.0059053603 -0.002980711 0.019425651 -306.31715 0 68000 -306.31715 -306.31715 0.024567118 0.022257529 0.023652819 0.027791007 -306.31715 0 68100 -306.31715 -306.31715 -1.0326589e-05 0.012557347 0.011377989 -0.023966316 -306.31715 0 68200 -306.31715 -306.31715 -3.4908789e-05 -2.8641851e-05 -1.2536963e-05 -6.3547551e-05 -306.31715 0 68300 -306.31715 -306.31715 1.202883e-05 1.8156615e-05 8.463932e-06 9.4659443e-06 -306.31715 0 68400 -306.31715 -306.31715 -8.8087092e-08 -9.449694e-08 -8.2857622e-08 -8.6906713e-08 -306.31715 0 68444 -306.31715 -306.31715 -5.4238124e-10 -4.6091504e-08 -6.6904484e-09 5.1154808e-08 -306.31715 0 Loop time of 1.2056 on 1 procs for 1055 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 = -306.313206268 -306.317151469 -306.317151469 Force two-norm initial, final = 0.708285 8.25536e-11 Force max component initial, final = 0.642435 6.06781e-11 Final line search alpha, max atom move = 1 6.06781e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98254 | 0.98254 | 0.98254 | 0.0 | 81.50 Neigh | 0.077664 | 0.077664 | 0.077664 | 0.0 | 6.44 Comm | 0.041414 | 0.041414 | 0.041414 | 0.0 | 3.44 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.09 Other | | 0.1027 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68444 -306.33209 -306.33209 -317.88989 -190.67965 -129.98047 -633.00954 -306.33209 0 68500 -306.33729 -306.33729 -3.2495371 -9.6566933 0.23899173 -0.33090965 -306.33729 0 68600 -306.33761 -306.33761 -5.2625692 -6.709223 -4.1154341 -4.9630505 -306.33761 0 68700 -306.33762 -306.33762 -1.1904055 -0.12476626 -1.178386 -2.2680643 -306.33762 0 68800 -306.33762 -306.33762 -0.11555013 -0.14123071 -0.17978208 -0.025637606 -306.33762 0 68900 -306.33762 -306.33762 0.1869747 0.25906004 0.13002015 0.1718439 -306.33762 0 68967 -306.33762 -306.33762 -0.0033956763 0.00053644613 -0.032724962 0.022001487 -306.33762 0 Loop time of 0.863648 on 1 procs for 523 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.332094222 -306.337624618 -306.337624618 Force two-norm initial, final = 0.825216 5.1163e-05 Force max component initial, final = 0.750448 3.87704e-05 Final line search alpha, max atom move = 1 3.87704e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69752 | 0.69752 | 0.69752 | 0.0 | 80.76 Neigh | 0.068137 | 0.068137 | 0.068137 | 0.0 | 7.89 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 2.09 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.07925 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68967 -306.36313 -306.36313 -340.39753 -180.07521 -147.7559 -693.36147 -306.36313 0 69000 -306.36924 -306.36924 58.61297 51.573693 38.380366 85.884852 -306.36924 0 69100 -306.37003 -306.37003 -5.7616329 -2.7427533 -8.9930909 -5.5490545 -306.37003 0 69200 -306.37005 -306.37005 -1.2511356 -1.2871902 -1.6198916 -0.84632504 -306.37005 0 69300 -306.37005 -306.37005 -3.1522547 -3.554881 -4.2091352 -1.692748 -306.37005 0 69400 -306.37005 -306.37005 0.026958998 0.026356239 0.03929027 0.015230485 -306.37005 0 69492 -306.37005 -306.37005 0.019597765 0.021090828 0.019823193 0.017879275 -306.37005 0 Loop time of 0.566007 on 1 procs for 525 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 = -306.363125506 -306.370050859 -306.370050859 Force two-norm initial, final = 0.898899 5.56367e-05 Force max component initial, final = 0.821518 2.49741e-05 Final line search alpha, max atom move = 1 2.49741e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43006 | 0.43006 | 0.43006 | 0.0 | 75.98 Neigh | 0.073043 | 0.073043 | 0.073043 | 0.0 | 12.91 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 2.83 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.08 Other | | 0.04632 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 134 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69492 -306.40772 -306.40772 -355.31751 -170.90526 -158.74855 -736.29872 -306.40772 0 69500 -306.41303 -306.41303 83.233812 81.235539 81.400143 87.065755 -306.41303 0 69600 -306.41584 -306.41584 7.8819142 21.214804 12.713002 -10.282063 -306.41584 0 69700 -306.41588 -306.41588 -0.22847737 0.62478525 -0.080304819 -1.2299126 -306.41588 0 69800 -306.41588 -306.41588 0.021609633 0.012780246 0.047184797 0.0048638569 -306.41588 0 69900 -306.41588 -306.41588 0.0061133664 0.0046706895 -0.032707941 0.046377351 -306.41588 0 70000 -306.41588 -306.41588 0.0098415829 0.0079257819 0.016903913 0.0046950535 -306.41588 0 70100 -306.41588 -306.41588 0.00039319075 0.0048037121 0.0029581625 -0.0065823023 -306.41588 0 70178 -306.41588 -306.41588 -0.00023551834 -0.0011422119 -0.0011711329 0.0016067898 -306.41588 0 Loop time of 0.736686 on 1 procs for 686 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 = -306.407724981 -306.415880339 -306.415880339 Force two-norm initial, final = 0.952536 4.81376e-06 Force max component initial, final = 0.871869 1.90286e-06 Final line search alpha, max atom move = 1 1.90286e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58646 | 0.58646 | 0.58646 | 0.0 | 79.61 Neigh | 0.059721 | 0.059721 | 0.059721 | 0.0 | 8.11 Comm | 0.037088 | 0.037088 | 0.037088 | 0.0 | 5.03 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.09 Other | | 0.05263 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 147 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 : 70178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70178 -306.46551 -306.46551 -367.55177 -170.19398 -165.26295 -767.19838 -306.46551 0 70200 -306.47333 -306.47333 81.380272 58.69986 65.413339 120.02762 -306.47333 0 70300 -306.47446 -306.47446 -30.951722 20.394669 -38.469209 -74.780626 -306.47446 0 70400 -306.47461 -306.47461 -0.13967467 -1.4595505 1.0343533 0.0061732089 -306.47461 0 70500 -306.47461 -306.47461 0.20416328 0.068288626 0.45952707 0.084674151 -306.47461 0 70600 -306.47461 -306.47461 -0.48774234 -0.13241577 -0.0028232822 -1.3279879 -306.47461 0 70700 -306.47461 -306.47461 -0.05592528 -0.2201065 0.014111802 0.038218857 -306.47461 0 70800 -306.47461 -306.47461 0.13718566 0.012566556 0.19286508 0.20612536 -306.47461 0 70900 -306.47461 -306.47461 0.00051055138 -0.013313892 0.0093904634 0.0054550825 -306.47461 0 71000 -306.47461 -306.47461 0.00067480309 0.00068447111 0.0036227221 -0.002282784 -306.47461 0 71100 -306.47461 -306.47461 -3.2014425e-06 1.5529584e-06 -4.5515751e-06 -6.6057109e-06 -306.47461 0 71200 -306.47461 -306.47461 -6.8562349e-07 -6.6457445e-07 -7.4474104e-07 -6.4755498e-07 -306.47461 0 71300 -306.47461 -306.47461 -6.0098099e-08 -7.951137e-08 -4.081881e-08 -5.9964117e-08 -306.47461 0 71352 -306.47461 -306.47461 1.1239914e-08 1.0913207e-08 1.135265e-08 1.1453885e-08 -306.47461 0 Loop time of 2.24409 on 1 procs for 1174 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 = -306.465511415 -306.474613151 -306.474613151 Force two-norm initial, final = 0.992631 3.44253e-11 Force max component initial, final = 0.907917 1.35569e-11 Final line search alpha, max atom move = 1 1.35569e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8285 | 1.8285 | 1.8285 | 0.0 | 81.48 Neigh | 0.096244 | 0.096244 | 0.096244 | 0.0 | 4.29 Comm | 0.08304 | 0.08304 | 0.08304 | 0.0 | 3.70 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.016924 | 0.016924 | 0.016924 | 0.0 | 0.75 Other | | 0.2191 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71352 -306.53401 -306.53401 -367.77464 -163.78037 -165.27499 -774.26856 -306.53401 0 71400 -306.54268 -306.54268 -31.462972 -28.075904 -35.557774 -30.755238 -306.54268 0 71500 -306.54332 -306.54332 -0.97900472 -3.6348743 2.962962 -2.2651018 -306.54332 0 71600 -306.54334 -306.54334 -3.065467 -3.4103375 -3.3736704 -2.4123932 -306.54334 0 71700 -306.54334 -306.54334 -0.00223851 -0.10593118 0.090101009 0.0091146455 -306.54334 0 71800 -306.54334 -306.54334 -0.21647825 -0.16999033 -0.2962467 -0.18319772 -306.54334 0 71900 -306.54334 -306.54334 -6.8547124e-06 0.00046971625 -0.00077422 0.00028393961 -306.54334 0 72000 -306.54334 -306.54334 -3.3205369e-07 -6.1246998e-06 2.5043399e-06 2.6241988e-06 -306.54334 0 72091 -306.54334 -306.54334 -5.5284768e-08 -4.9254322e-07 -6.5255765e-08 3.9194469e-07 -306.54334 0 Loop time of 1.15528 on 1 procs for 739 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 = -306.534006847 -306.543339325 -306.543339325 Force two-norm initial, final = 1.00046 7.96673e-10 Force max component initial, final = 0.915748 5.82136e-10 Final line search alpha, max atom move = 1 5.82136e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90893 | 0.90893 | 0.90893 | 0.0 | 78.68 Neigh | 0.047233 | 0.047233 | 0.047233 | 0.0 | 4.09 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 2.98 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.1638 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 72091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72091 -306.60781 -306.60781 -348.81095 -151.31023 -154.59626 -740.52637 -306.60781 0 72100 -306.61356 -306.61356 -81.353054 -158.58523 -173.21514 87.741203 -306.61356 0 72200 -306.61619 -306.61619 -1.3616948 1.1075885 -3.2144886 -1.9781842 -306.61619 0 72300 -306.61624 -306.61624 0.52119922 0.58870243 0.54269828 0.43219696 -306.61624 0 72400 -306.61624 -306.61624 0.37917645 0.3161487 0.65037624 0.17100439 -306.61624 0 72500 -306.61624 -306.61624 1.0788416 1.192962 1.0991741 0.94438863 -306.61624 0 72600 -306.61624 -306.61624 0.034455437 -0.15563091 0.15334607 0.10565115 -306.61624 0 72668 -306.61624 -306.61624 0.076023475 0.095964421 0.059373998 0.072732006 -306.61624 0 Loop time of 0.837958 on 1 procs for 577 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.60780504 -306.616239661 -306.616239661 Force two-norm initial, final = 0.95491 0.00016602 Force max component initial, final = 0.875353 0.000113359 Final line search alpha, max atom move = 1 0.000113359 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67718 | 0.67718 | 0.67718 | 0.0 | 80.81 Neigh | 0.041439 | 0.041439 | 0.041439 | 0.0 | 4.95 Comm | 0.029863 | 0.029863 | 0.029863 | 0.0 | 3.56 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.07 Other | | 0.0888 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 72668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72668 -306.67842 -306.67842 -304.55592 -134.63842 -128.99937 -650.02997 -306.67842 0 72700 -306.68429 -306.68429 -24.068259 0.88518284 -39.264201 -33.82576 -306.68429 0 72800 -306.68477 -306.68477 -8.339854 -7.9349518 -7.0533433 -10.031267 -306.68477 0 72900 -306.68477 -306.68477 -1.2747517 -1.979777 -1.472576 -0.37190223 -306.68477 0 73000 -306.68477 -306.68477 -0.48734105 -0.3179651 -0.69294083 -0.45111722 -306.68477 0 73100 -306.68477 -306.68477 0.062646786 0.89706781 -1.2302374 0.52110999 -306.68477 0 73200 -306.68477 -306.68477 -0.03928157 -0.0087863554 -0.076027695 -0.03303066 -306.68477 0 73300 -306.68477 -306.68477 -0.10207126 -0.12044913 -0.14534162 -0.040423023 -306.68477 0 73400 -306.68477 -306.68477 0.013665012 0.1245427 -0.17760558 0.094057915 -306.68477 0 73500 -306.68477 -306.68477 0.00017977875 0.00027307188 4.7085662e-05 0.0002191787 -306.68477 0 73600 -306.68477 -306.68477 6.5028965e-07 -2.2513076e-07 2.3974362e-06 -2.2143647e-07 -306.68477 0 73700 -306.68477 -306.68477 1.601184e-08 -3.0421945e-07 2.0661247e-06 -1.7138697e-06 -306.68477 0 73800 -306.68477 -306.68477 2.9059209e-09 3.1262854e-09 2.2069458e-09 3.3845313e-09 -306.68477 0 73891 -306.68477 -306.68477 -1.4971589e-09 -3.757356e-09 -1.7667696e-09 1.0326489e-09 -306.68477 0 Loop time of 1.43358 on 1 procs for 1223 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 = -306.678424792 -306.684772001 -306.684772001 Force two-norm initial, final = 0.836924 6.93499e-12 Force max component initial, final = 0.767995 4.43657e-12 Final line search alpha, max atom move = 1 4.43657e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2108 | 1.2108 | 1.2108 | 0.0 | 84.46 Neigh | 0.036919 | 0.036919 | 0.036919 | 0.0 | 2.58 Comm | 0.058707 | 0.058707 | 0.058707 | 0.0 | 4.10 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.08 Other | | 0.1257 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 73891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73891 -306.7358 -306.7358 -233.53445 -114.17509 -87.978042 -498.45024 -306.7358 0 73900 -306.73829 -306.73829 -96.6438 -152.1213 -166.21281 28.402705 -306.73829 0 74000 -306.7394 -306.7394 -12.450794 -11.051769 -11.184312 -15.1163 -306.7394 0 74100 -306.73944 -306.73944 -3.4197809 1.4659648 -5.6894469 -6.0358607 -306.73944 0 74200 -306.73944 -306.73944 0.16749751 -0.25866781 0.081396043 0.67976429 -306.73944 0 74300 -306.73945 -306.73945 -1.2393266 -1.1623755 -1.424373 -1.1312314 -306.73945 0 74400 -306.73945 -306.73945 0.0073121966 0.017123381 -0.0150135 0.019826709 -306.73945 0 74500 -306.73945 -306.73945 0.00097588846 -0.0011874323 0.0017995821 0.0023155155 -306.73945 0 74600 -306.73945 -306.73945 -0.00068498362 0.00057331311 -0.0019945583 -0.00063370564 -306.73945 0 74700 -306.73945 -306.73945 1.5777195e-08 8.1752485e-08 6.3578817e-08 -9.7999715e-08 -306.73945 0 74800 -306.73945 -306.73945 -9.4881187e-10 -1.6147076e-08 7.1682561e-10 1.2583815e-08 -306.73945 0 74814 -306.73945 -306.73945 4.8884007e-09 8.577403e-09 2.5836425e-09 3.5041566e-09 -306.73945 0 Loop time of 1.62436 on 1 procs for 923 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 = -306.73580308 -306.739445483 -306.739445483 Force two-norm initial, final = 0.642074 1.65675e-11 Force max component initial, final = 0.588661 1.01254e-11 Final line search alpha, max atom move = 1 1.01254e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 82.25 Neigh | 0.066293 | 0.066293 | 0.066293 | 0.0 | 4.08 Comm | 0.055209 | 0.055209 | 0.055209 | 0.0 | 3.40 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1657 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74814 -306.77156 -306.77156 -141.71648 -87.741612 -37.260469 -300.14735 -306.77156 0 74900 -306.77287 -306.77287 -6.1642694 -10.35116 -2.4413391 -5.7003091 -306.77287 0 75000 -306.77288 -306.77288 -0.64434662 -1.816734 0.69276406 -0.80906995 -306.77288 0 75100 -306.77288 -306.77288 -0.38610702 -0.044127763 -0.64851176 -0.46568154 -306.77288 0 75200 -306.77288 -306.77288 -0.44906777 -0.47415252 -0.54120431 -0.33184648 -306.77288 0 75300 -306.77288 -306.77288 -0.09713135 0.04412612 -0.11094034 -0.22457983 -306.77288 0 75400 -306.77288 -306.77288 -0.0097633756 -0.045408143 0.0044663486 0.011651668 -306.77288 0 75500 -306.77288 -306.77288 -0.012091858 -0.0098843237 -0.014834982 -0.011556269 -306.77288 0 75600 -306.77288 -306.77288 1.8269971e-08 -1.090104e-06 2.7199281e-06 -1.5750141e-06 -306.77288 0 75700 -306.77288 -306.77288 4.9050916e-08 9.8521431e-09 5.4268632e-08 8.3031973e-08 -306.77288 0 75800 -306.77288 -306.77288 2.0768195e-09 7.7695574e-09 -1.2256754e-09 -3.1342339e-10 -306.77288 0 75822 -306.77288 -306.77288 1.1490104e-09 -1.1957344e-09 -9.7556015e-10 5.6183256e-09 -306.77288 0 Loop time of 1.44883 on 1 procs for 1008 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 = -306.77155911 -306.772880529 -306.772880529 Force two-norm initial, final = 0.389828 1.02821e-11 Force max component initial, final = 0.35436 6.63399e-12 Final line search alpha, max atom move = 1 6.63399e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 82.87 Neigh | 0.093303 | 0.093303 | 0.093303 | 0.0 | 6.44 Comm | 0.028005 | 0.028005 | 0.028005 | 0.0 | 1.93 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.07 Other | | 0.1256 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 75822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75822 -306.78228 -306.78228 -44.276187 -53.718728 8.7832775 -87.89311 -306.78228 0 75900 -306.78242 -306.78242 0.62000377 0.47384363 0.5620022 0.82416549 -306.78242 0 76000 -306.78243 -306.78243 0.71135473 -0.030845396 1.0287823 1.1361273 -306.78243 0 76100 -306.78243 -306.78243 0.11170041 0.10966139 0.068858959 0.15658087 -306.78243 0 76200 -306.78243 -306.78243 1.1045234 0.85100903 1.3605389 1.1020222 -306.78243 0 76300 -306.78243 -306.78243 0.096312487 0.095961331 0.1627843 0.030191834 -306.78243 0 76400 -306.78243 -306.78243 0.018165367 0.023053171 -0.019211855 0.050654786 -306.78243 0 76500 -306.78243 -306.78243 0.0076534049 0.019707875 0.0087711754 -0.0055188362 -306.78243 0 76600 -306.78243 -306.78243 -0.00036811224 0.00067250574 -0.001008483 -0.00076835945 -306.78243 0 76698 -306.78243 -306.78243 -2.0047486e-05 -8.0277869e-05 -7.2254452e-05 9.2389864e-05 -306.78243 0 Loop time of 0.974902 on 1 procs for 876 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 = -306.782275416 -306.782426779 -306.782426779 Force two-norm initial, final = 0.128405 1.68804e-07 Force max component initial, final = 0.10375 1.09061e-07 Final line search alpha, max atom move = 1 1.09061e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84365 | 0.84365 | 0.84365 | 0.0 | 86.54 Neigh | 0.03383 | 0.03383 | 0.03383 | 0.0 | 3.47 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 2.33 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.07359 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 76698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76698 -306.77122 -306.77122 51.943738 13.900442 37.554899 104.37587 -306.77122 0 76700 -306.77123 -306.77123 -5.3772687 6.2983347 -0.3663122 -22.063829 -306.77123 0 76800 -306.77136 -306.77136 0.54874993 -0.99818333 3.3276044 -0.68317131 -306.77136 0 76900 -306.77136 -306.77136 -0.086528844 0.56560955 -0.63389371 -0.19130237 -306.77136 0 77000 -306.77136 -306.77136 -0.21406575 -0.07214206 -0.31316266 -0.25689254 -306.77136 0 77100 -306.77136 -306.77136 -0.0052682205 0.11885384 -0.19866562 0.064007127 -306.77136 0 77200 -306.77136 -306.77136 -5.7908248e-05 -0.0010934083 -0.00034506838 0.0012647519 -306.77136 0 77300 -306.77136 -306.77136 -4.9915761e-05 -4.6826217e-05 -5.7622738e-05 -4.5298328e-05 -306.77136 0 77400 -306.77136 -306.77136 -3.5817737e-07 -4.2793522e-07 -3.7445683e-07 -2.7214005e-07 -306.77136 0 77500 -306.77136 -306.77136 -1.3426337e-08 -4.3567809e-09 -2.8515343e-08 -7.4068875e-09 -306.77136 0 77555 -306.77136 -306.77136 -2.7587229e-09 8.8901179e-11 -4.6708639e-09 -3.6942059e-09 -306.77136 0 Loop time of 0.932408 on 1 procs for 857 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.771220906 -306.771363717 -306.771363717 Force two-norm initial, final = 0.137682 8.92137e-12 Force max component initial, final = 0.123199 5.51357e-12 Final line search alpha, max atom move = 1 5.51357e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78594 | 0.78594 | 0.78594 | 0.0 | 84.29 Neigh | 0.0078192 | 0.0078192 | 0.0078192 | 0.0 | 0.84 Comm | 0.022111 | 0.022111 | 0.022111 | 0.0 | 2.37 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.09 Other | | 0.1155 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 77555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77555 -306.75741 -306.75741 57.735785 23.621283 22.350828 127.23524 -306.75741 0 77600 -306.75765 -306.75765 -7.0908261 -18.949905 -1.5953911 -0.7271824 -306.75765 0 77700 -306.75766 -306.75766 2.7746422 5.047185 3.5397142 -0.2629725 -306.75766 0 77800 -306.75766 -306.75766 1.0507424 0.13332571 2.3878864 0.63101518 -306.75766 0 77900 -306.75766 -306.75766 0.16794945 0.10786693 0.064409511 0.33157191 -306.75766 0 78000 -306.75766 -306.75766 -0.18497851 -0.19042972 -0.16075739 -0.20374844 -306.75766 0 78100 -306.75766 -306.75766 -0.081810468 -0.080977145 -0.071304664 -0.093149595 -306.75766 0 78200 -306.75766 -306.75766 -0.020968818 -0.0045570282 -0.038387114 -0.01996231 -306.75766 0 78300 -306.75766 -306.75766 -0.0044513262 -0.0045058954 -0.0035599935 -0.0052880897 -306.75766 0 78322 -306.75766 -306.75766 -0.0055628425 -0.0056261193 -0.0054130708 -0.0056493374 -306.75766 0 Loop time of 0.898548 on 1 procs for 767 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 = -306.757407858 -306.75765761 -306.75765761 Force two-norm initial, final = 0.163487 1.32208e-05 Force max component initial, final = 0.15019 6.66817e-06 Final line search alpha, max atom move = 1 6.66817e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78395 | 0.78395 | 0.78395 | 0.0 | 87.25 Neigh | 0.011076 | 0.011076 | 0.011076 | 0.0 | 1.23 Comm | 0.020864 | 0.020864 | 0.020864 | 0.0 | 2.32 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.08166 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 78322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78322 -306.72662 -306.72662 172.50973 165.13141 46.283784 306.114 -306.72662 0 78400 -306.72775 -306.72775 6.3894551 8.1557028 11.610857 -0.5981947 -306.72775 0 78500 -306.72777 -306.72777 -2.1563767 -2.7629643 -1.1975108 -2.508655 -306.72777 0 78600 -306.72777 -306.72777 -0.10458446 -0.12757714 -0.04951938 -0.13665685 -306.72777 0 78700 -306.72777 -306.72777 -0.31985821 -0.34601496 -0.38639839 -0.22716127 -306.72777 0 78800 -306.72777 -306.72777 0.0014998562 0.003115783 0.001986255 -0.00060246938 -306.72777 0 78900 -306.72777 -306.72777 0.00035080056 0.0012470698 -0.00063134699 0.00043667888 -306.72777 0 79000 -306.72777 -306.72777 5.9669986e-05 2.8188491e-05 7.385419e-05 7.6967275e-05 -306.72777 0 79100 -306.72777 -306.72777 5.1062879e-08 4.7248001e-08 4.7102684e-08 5.8837953e-08 -306.72777 0 79200 -306.72777 -306.72777 9.3323573e-09 1.2801967e-08 -5.734033e-09 2.0929138e-08 -306.72777 0 79300 -306.72777 -306.72777 1.8931813e-09 2.0443933e-09 2.696051e-09 9.3909981e-10 -306.72777 0 79303 -306.72777 -306.72777 1.7894876e-09 2.2286431e-09 1.4371165e-09 1.7027031e-09 -306.72777 0 Loop time of 1.35163 on 1 procs for 981 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 = -306.726616631 -306.727773852 -306.727773852 Force two-norm initial, final = 0.428725 4.29749e-12 Force max component initial, final = 0.361367 2.63122e-12 Final line search alpha, max atom move = 1 2.63122e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 84.83 Neigh | 0.040498 | 0.040498 | 0.040498 | 0.0 | 3.00 Comm | 0.057661 | 0.057661 | 0.057661 | 0.0 | 4.27 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.08 Other | | 0.1056 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 60 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 : 79303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79303 -306.68544 -306.68544 258.12038 291.0696 57.593445 425.6981 -306.68544 0 79400 -306.68752 -306.68752 0.735983 9.4032317 -6.4804284 -0.7148543 -306.68752 0 79500 -306.68756 -306.68756 -0.12588219 -0.095450657 -0.025599651 -0.25659627 -306.68756 0 79600 -306.68756 -306.68756 0.00046510867 -0.0029814857 -0.004776247 0.0091530588 -306.68756 0 79700 -306.68756 -306.68756 -0.00025506288 -0.0023369524 0.00089058737 0.00068117644 -306.68756 0 79800 -306.68756 -306.68756 5.985457e-06 -7.1524884e-06 4.3193377e-05 -1.8084517e-05 -306.68756 0 79900 -306.68756 -306.68756 1.1090315e-05 5.8479852e-05 -7.3431969e-05 4.8223062e-05 -306.68756 0 80000 -306.68756 -306.68756 -2.0768907e-06 -2.1661035e-06 -1.8788796e-06 -2.1856891e-06 -306.68756 0 80100 -306.68756 -306.68756 -3.582015e-09 1.7949903e-08 8.0805687e-09 -3.6776516e-08 -306.68756 0 80164 -306.68756 -306.68756 5.6892368e-09 1.5626833e-08 4.8326435e-09 -3.3917662e-09 -306.68756 0 Loop time of 1.22427 on 1 procs for 861 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 = -306.685438421 -306.68756306 -306.68756306 Force two-norm initial, final = 0.630255 2.50582e-11 Force max component initial, final = 0.50264 1.84531e-11 Final line search alpha, max atom move = 1 1.84531e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 83.26 Neigh | 0.040273 | 0.040273 | 0.040273 | 0.0 | 3.29 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 1.78 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.01644 | 0.01644 | 0.01644 | 0.0 | 1.34 Other | | 0.1263 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 80164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80164 -306.64016 -306.64016 297.38368 359.09961 58.002447 475.04899 -306.64016 0 80200 -306.6425 -306.6425 -25.296832 -38.173829 -9.4477723 -28.268894 -306.6425 0 80300 -306.64273 -306.64273 1.8848889 -4.8603327 9.7644223 0.75057723 -306.64273 0 80400 -306.64274 -306.64274 -0.61540252 2.2434046 -4.421983 0.3323708 -306.64274 0 80500 -306.64274 -306.64274 0.046753779 0.23716248 -0.28431134 0.1874102 -306.64274 0 80600 -306.64274 -306.64274 -0.00051814821 -0.013015519 0.019912422 -0.0084513479 -306.64274 0 80700 -306.64274 -306.64274 -0.00037685324 0.00095087806 -0.0024671471 0.00038570929 -306.64274 0 80800 -306.64274 -306.64274 -9.4946439e-06 -6.4949242e-06 -6.2290486e-06 -1.5759959e-05 -306.64274 0 80900 -306.64274 -306.64274 1.1746023e-07 8.4397496e-06 -7.8714768e-06 -2.1589211e-07 -306.64274 0 80988 -306.64274 -306.64274 -7.5697885e-09 -6.6551897e-09 -8.3903528e-09 -7.663823e-09 -306.64274 0 Loop time of 1.16314 on 1 procs for 824 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 = -306.640160892 -306.642744137 -306.642744137 Force two-norm initial, final = 0.724441 2.06921e-11 Force max component initial, final = 0.561085 9.91643e-12 Final line search alpha, max atom move = 1 9.91643e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99178 | 0.99178 | 0.99178 | 0.0 | 85.27 Neigh | 0.023129 | 0.023129 | 0.023129 | 0.0 | 1.99 Comm | 0.056695 | 0.056695 | 0.056695 | 0.0 | 4.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.09064 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 80988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80988 -306.5956 -306.5956 294.85893 364.83327 51.419641 468.32389 -306.5956 0 81000 -306.59746 -306.59746 -148.82367 -138.32788 -121.55479 -186.58836 -306.59746 0 81100 -306.59803 -306.59803 -2.6614842 -3.1096855 -1.2267729 -3.6479943 -306.59803 0 81200 -306.59804 -306.59804 -0.61964917 -0.85474094 -0.0081583934 -0.99604818 -306.59804 0 81300 -306.59804 -306.59804 -0.059982004 -0.16382627 0.065891436 -0.08201118 -306.59804 0 81400 -306.59804 -306.59804 -0.00010793441 0.00045964088 -0.0012602462 0.00047680209 -306.59804 0 81500 -306.59804 -306.59804 -0.00026820061 -0.00031224373 -0.00026009967 -0.00023225843 -306.59804 0 81600 -306.59804 -306.59804 -0.00029070101 -0.00032981879 -0.00027494958 -0.00026733468 -306.59804 0 81700 -306.59804 -306.59804 9.4635646e-09 -1.0319909e-08 1.1524959e-08 2.7185644e-08 -306.59804 0 81776 -306.59804 -306.59804 -4.2192075e-09 -5.8250917e-09 -4.0224185e-09 -2.8101124e-09 -306.59804 0 Loop time of 1.12965 on 1 procs for 788 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 = -306.595601468 -306.598041211 -306.598041211 Force two-norm initial, final = 0.719703 1.14687e-11 Force max component initial, final = 0.553344 6.88298e-12 Final line search alpha, max atom move = 1 6.88298e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91361 | 0.91361 | 0.91361 | 0.0 | 80.88 Neigh | 0.06085 | 0.06085 | 0.06085 | 0.0 | 5.39 Comm | 0.04074 | 0.04074 | 0.04074 | 0.0 | 3.61 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.1136 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81776 -306.55506 -306.55506 262.79229 318.86833 41.476774 428.03176 -306.55506 0 81800 -306.55668 -306.55668 13.371952 38.91163 -6.8193382 8.0235641 -306.55668 0 81900 -306.55697 -306.55697 1.8407625 0.39984522 2.7814712 2.3409711 -306.55697 0 82000 -306.55698 -306.55698 -0.62587041 -0.74161179 -0.68807902 -0.44792042 -306.55698 0 82100 -306.55698 -306.55698 -0.47867246 -0.36807876 -0.63416793 -0.43377068 -306.55698 0 82200 -306.55698 -306.55698 -0.0086070013 0.029753559 -0.086493728 0.030919165 -306.55698 0 82300 -306.55698 -306.55698 -0.010612537 -0.0055869001 -0.012972057 -0.013278653 -306.55698 0 82400 -306.55698 -306.55698 7.759265e-07 2.1959347e-05 -5.9760871e-05 4.0129304e-05 -306.55698 0 82500 -306.55698 -306.55698 1.1146279e-06 1.0317015e-06 1.1375678e-06 1.1746143e-06 -306.55698 0 82569 -306.55698 -306.55698 1.1621709e-09 -3.7962778e-09 3.471061e-10 6.9356843e-09 -306.55698 0 Loop time of 0.879258 on 1 procs for 793 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.555064399 -306.556977478 -306.556977478 Force two-norm initial, final = 0.64477 5.72038e-11 Force max component initial, final = 0.505928 1.19351e-11 Final line search alpha, max atom move = 1 1.19351e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75536 | 0.75536 | 0.75536 | 0.0 | 85.91 Neigh | 0.026669 | 0.026669 | 0.026669 | 0.0 | 3.03 Comm | 0.034565 | 0.034565 | 0.034565 | 0.0 | 3.93 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.0617 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 82569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82569 -306.52081 -306.52081 211.55649 234.48882 29.562073 370.61857 -306.52081 0 82600 -306.52186 -306.52186 -61.436371 -30.639912 -90.454587 -63.214613 -306.52186 0 82700 -306.52208 -306.52208 -11.75433 -13.212074 -10.929106 -11.121811 -306.52208 0 82800 -306.52208 -306.52208 0.48350396 1.0635534 0.31975266 0.067205861 -306.52208 0 82900 -306.52208 -306.52208 0.032216256 0.014054264 0.17071247 -0.08811797 -306.52208 0 83000 -306.52208 -306.52208 0.010643384 0.0084740532 0.0095072307 0.013948869 -306.52208 0 83100 -306.52208 -306.52208 0.020863272 0.015191728 0.026199892 0.021198198 -306.52208 0 83200 -306.52208 -306.52208 0.0080320623 0.0095185458 0.0055890173 0.0089886238 -306.52208 0 83300 -306.52208 -306.52208 1.3252656e-07 2.7834396e-06 -1.4525631e-06 -9.332968e-07 -306.52208 0 83400 -306.52208 -306.52208 3.8723998e-08 -9.0232607e-10 9.7185036e-08 1.9889283e-08 -306.52208 0 83465 -306.52208 -306.52208 -3.9735417e-09 5.1086902e-09 3.9883109e-09 -2.1017626e-08 -306.52208 0 Loop time of 1.14138 on 1 procs for 896 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 = -306.520813341 -306.522077907 -306.522077907 Force two-norm initial, final = 0.527364 3.32232e-11 Force max component initial, final = 0.438223 2.48505e-11 Final line search alpha, max atom move = 1 2.48505e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97098 | 0.97098 | 0.97098 | 0.0 | 85.07 Neigh | 0.033337 | 0.033337 | 0.033337 | 0.0 | 2.92 Comm | 0.042221 | 0.042221 | 0.042221 | 0.0 | 3.70 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.08 Other | | 0.09379 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 83465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83465 -306.49434 -306.49434 145.54197 120.98613 16.671715 298.96806 -306.49434 0 83500 -306.49488 -306.49488 44.716725 44.924829 74.449424 14.775922 -306.49488 0 83600 -306.49501 -306.49501 -2.0586913 -7.4920921 1.7810011 -0.46498297 -306.49501 0 83700 -306.49501 -306.49501 0.0040655087 0.17235289 -0.29496772 0.13481135 -306.49501 0 83800 -306.49501 -306.49501 -0.012268521 0.035644071 -0.048035061 -0.024414572 -306.49501 0 83900 -306.49501 -306.49501 -0.00091776792 0.0028373876 0.010699886 -0.016290577 -306.49501 0 84000 -306.49501 -306.49501 -0.0011214689 -0.00026882615 0.0020078851 -0.0051034655 -306.49501 0 84100 -306.49501 -306.49501 3.895341e-05 0.002327504 0.0050778079 -0.0072884517 -306.49501 0 Loop time of 0.757279 on 1 procs for 635 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 = -306.494340767 -306.495007861 -306.495007861 Force two-norm initial, final = 0.3855 1.11224e-05 Force max component initial, final = 0.353613 8.61972e-06 Final line search alpha, max atom move = 1 8.61972e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64272 | 0.64272 | 0.64272 | 0.0 | 84.87 Neigh | 0.026285 | 0.026285 | 0.026285 | 0.0 | 3.47 Comm | 0.016456 | 0.016456 | 0.016456 | 0.0 | 2.17 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.08 Other | | 0.07111 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 84100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84100 -306.47621 -306.47621 61.546689 -19.660938 3.7497602 200.55124 -306.47621 0 84200 -306.47645 -306.47645 1.7588062 2.6765423 0.98228406 1.6175922 -306.47645 0 84300 -306.47645 -306.47645 1.0300114 1.585234 0.87775548 0.62704459 -306.47645 0 84400 -306.47645 -306.47645 -0.051621668 -0.052580093 0.059766675 -0.16205158 -306.47645 0 84500 -306.47645 -306.47645 -0.0073810322 0.10423998 -0.10276918 -0.023613893 -306.47645 0 84600 -306.47645 -306.47645 0.035958472 0.11796459 -0.024648112 0.014558938 -306.47645 0 84700 -306.47645 -306.47645 -0.0091153553 -0.014717493 -0.0048265425 -0.007802031 -306.47645 0 84800 -306.47645 -306.47645 -0.012781102 -0.016064227 -0.0069735167 -0.015305564 -306.47645 0 84877 -306.47645 -306.47645 -0.00023579456 -0.00012732592 0.00048470112 -0.0010647589 -306.47645 0 Loop time of 0.722701 on 1 procs for 777 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 = -306.476214129 -306.47645385 -306.47645385 Force two-norm initial, final = 0.239779 1.45101e-06 Force max component initial, final = 0.237262 1.25945e-06 Final line search alpha, max atom move = 1 1.25945e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.615 | 0.615 | 0.615 | 0.0 | 85.10 Neigh | 0.024024 | 0.024024 | 0.024024 | 0.0 | 3.32 Comm | 0.019676 | 0.019676 | 0.019676 | 0.0 | 2.72 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.10 Other | | 0.06315 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84877 -306.46609 -306.46609 -34.029489 -171.01928 -8.4772541 77.408071 -306.46609 0 84900 -306.46625 -306.46625 -2.4661118 -3.3001097 -5.4857027 1.387477 -306.46625 0 85000 -306.46627 -306.46627 2.82802 1.5517254 3.2662419 3.6660928 -306.46627 0 85100 -306.46627 -306.46627 -0.12087136 -0.60504071 -0.41660892 0.65903556 -306.46627 0 85200 -306.46627 -306.46627 -0.0024685898 -0.0092857121 -0.0019033254 0.0037832681 -306.46627 0 85300 -306.46627 -306.46627 5.2962015e-06 2.1358832e-05 -3.0400747e-06 -2.4301526e-06 -306.46627 0 85400 -306.46627 -306.46627 8.0624869e-07 1.2816111e-06 9.7118468e-07 1.6595034e-07 -306.46627 0 85446 -306.46627 -306.46627 -1.037213e-09 -1.5248e-09 -1.868818e-09 2.8197894e-10 -306.46627 0 Loop time of 0.981667 on 1 procs for 569 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.46609133 -306.466269483 -306.466269483 Force two-norm initial, final = 0.226952 4.49481e-12 Force max component initial, final = 0.202347 2.21094e-12 Final line search alpha, max atom move = 1 2.21094e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82445 | 0.82445 | 0.82445 | 0.0 | 83.98 Neigh | 0.0062091 | 0.0062091 | 0.0062091 | 0.0 | 0.63 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 1.42 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.015209 | 0.015209 | 0.015209 | 0.0 | 1.55 Other | | 0.1217 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 85446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85446 -306.46352 -306.46352 -123.72907 -300.48732 -19.561142 -51.138743 -306.46352 0 85500 -306.4641 -306.4641 -1.5017171 -1.6857793 -1.8374347 -0.98193742 -306.4641 0 85600 -306.46411 -306.46411 -0.4244154 -0.11515074 -0.59919203 -0.55890344 -306.46411 0 85700 -306.46411 -306.46411 -0.00056786711 0.006795693 -0.0084659955 -3.3298869e-05 -306.46411 0 85800 -306.46411 -306.46411 -0.00017194349 -0.00016739403 -0.00023928571 -0.00010915073 -306.46411 0 85900 -306.46411 -306.46411 -6.2199138e-07 5.8490581e-05 -6.5814608e-05 5.4580528e-06 -306.46411 0 86000 -306.46411 -306.46411 -9.1323828e-08 -1.3481969e-07 -2.3818147e-07 9.9029673e-08 -306.46411 0 86041 -306.46411 -306.46411 -1.9377077e-09 -2.5811257e-13 4.2152128e-10 -6.2343864e-09 -306.46411 0 Loop time of 0.546025 on 1 procs for 595 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 = -306.463517819 -306.464108331 -306.464108331 Force two-norm initial, final = 0.369914 8.59278e-12 Force max component initial, final = 0.355513 7.37443e-12 Final line search alpha, max atom move = 1 7.37443e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47841 | 0.47841 | 0.47841 | 0.0 | 87.62 Neigh | 0.008229 | 0.008229 | 0.008229 | 0.0 | 1.51 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 2.63 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.11 Other | | 0.04434 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 86041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86041 -306.46839 -306.46839 -191.92744 -379.08935 -29.333605 -167.35936 -306.46839 0 86100 -306.4697 -306.4697 -9.6081939 -20.511069 13.729254 -22.042767 -306.4697 0 86200 -306.46973 -306.46973 -6.6479849 -7.1910083 -6.1760579 -6.5768884 -306.46973 0 86300 -306.46974 -306.46974 -1.5111396 -1.5923493 -1.3587017 -1.5823678 -306.46974 0 86400 -306.46974 -306.46974 7.0484306e-05 0.0017580299 0.013311761 -0.014858338 -306.46974 0 86459 -306.46974 -306.46974 -1.8875308e-05 7.4606442e-06 -0.00010151926 3.7432692e-05 -306.46974 0 Loop time of 0.635538 on 1 procs for 418 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 = -306.468392124 -306.469735662 -306.469735662 Force two-norm initial, final = 0.502897 2.71937e-07 Force max component initial, final = 0.44841 1.20008e-07 Final line search alpha, max atom move = 1 1.20008e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56263 | 0.56263 | 0.56263 | 0.0 | 88.53 Neigh | 0.013368 | 0.013368 | 0.013368 | 0.0 | 2.10 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 1.71 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.07 Other | | 0.04819 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 86459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86459 -306.48042 -306.48042 -227.69768 -389.79568 -37.755155 -255.54221 -306.48042 0 86500 -306.48232 -306.48232 -93.35343 -73.901498 -86.701046 -119.45775 -306.48232 0 86600 -306.48246 -306.48246 1.1283763 -4.2881836 3.4411837 4.2321288 -306.48246 0 86700 -306.48248 -306.48248 -1.4451483 -0.77416246 -0.44573721 -3.1155452 -306.48248 0 86800 -306.48248 -306.48248 -0.65736534 -0.82049605 -1.0000394 -0.15156056 -306.48248 0 86900 -306.48248 -306.48248 -0.73851114 -0.81920505 -0.86573851 -0.53058985 -306.48248 0 87000 -306.48248 -306.48248 -0.11478359 -0.25984081 -0.032748615 -0.051761346 -306.48248 0 87100 -306.48248 -306.48248 -0.023975597 -0.063351926 -0.023231338 0.014656473 -306.48248 0 87200 -306.48248 -306.48248 0.063891587 0.059663576 0.064462399 0.067548785 -306.48248 0 87300 -306.48248 -306.48248 0.00014378158 -0.00016326924 0.00020618205 0.00038843192 -306.48248 0 87344 -306.48248 -306.48248 -0.0034429673 -0.0066420841 -0.0058750317 0.002188214 -306.48248 0 Loop time of 1.11322 on 1 procs for 885 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480415576 -306.482481824 -306.482481824 Force two-norm initial, final = 0.566629 1.09128e-05 Force max component initial, final = 0.460905 7.8532e-06 Final line search alpha, max atom move = 1 7.8532e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9696 | 0.9696 | 0.9696 | 0.0 | 87.10 Neigh | 0.028748 | 0.028748 | 0.028748 | 0.0 | 2.58 Comm | 0.026864 | 0.026864 | 0.026864 | 0.0 | 2.41 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.08699 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 87344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87344 -306.4979 -306.4979 -221.74765 -326.59531 -44.284092 -294.36354 -306.4979 0 87400 -306.49988 -306.49988 -3.9193643 0.2176471 -11.250317 -0.72542272 -306.49988 0 87500 -306.50013 -306.50013 -5.6824721 -10.228245 -5.7371874 -1.0819834 -306.50013 0 87600 -306.50013 -306.50013 -0.14273577 -0.10418852 -0.46715539 0.1431366 -306.50013 0 87700 -306.50013 -306.50013 1.9557733 1.3171376 2.4349155 2.1152669 -306.50013 0 87800 -306.50013 -306.50013 -0.30606395 -0.32315753 0.12469392 -0.71972825 -306.50013 0 87900 -306.50013 -306.50013 -0.038313236 0.10818072 0.003264773 -0.2263852 -306.50013 0 88000 -306.50013 -306.50013 -0.020310245 -0.01235444 -0.01699467 -0.031581626 -306.50013 0 88076 -306.50013 -306.50013 0.00014907298 2.4642387e-05 7.5278423e-05 0.00034729813 -306.50013 0 Loop time of 0.937811 on 1 procs for 732 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 = -306.49789575 -306.500131582 -306.500131582 Force two-norm initial, final = 0.536912 1.69317e-06 Force max component initial, final = 0.385996 4.10475e-07 Final line search alpha, max atom move = 1 4.10475e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7387 | 0.7387 | 0.7387 | 0.0 | 78.77 Neigh | 0.07242 | 0.07242 | 0.07242 | 0.0 | 7.72 Comm | 0.032364 | 0.032364 | 0.032364 | 0.0 | 3.45 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.07 Other | | 0.09351 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 88076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88076 -306.51648 -306.51648 -169.05873 -199.89142 -45.531684 -261.75309 -306.51648 0 88100 -306.51765 -306.51765 0.004422225 2.5935003 -10.227043 7.6468095 -306.51765 0 88200 -306.518 -306.518 -25.645626 -15.776042 -23.590507 -37.57033 -306.518 0 88300 -306.51804 -306.51804 -1.7499269 -1.9988961 -2.7689078 -0.48197678 -306.51804 0 88400 -306.51804 -306.51804 -0.7202647 -1.00149 0.26949708 -1.4288012 -306.51804 0 88500 -306.51804 -306.51804 -0.12456287 -0.11634226 -0.13315185 -0.12419451 -306.51804 0 88600 -306.51804 -306.51804 -0.15001354 -0.18825475 -0.12105117 -0.14073471 -306.51804 0 88700 -306.51804 -306.51804 -0.012615287 0.02616487 -0.016340106 -0.047670626 -306.51804 0 88800 -306.51804 -306.51804 0.00053193159 -0.012398693 0.035915488 -0.021921 -306.51804 0 88900 -306.51804 -306.51804 3.0067305e-05 5.1821597e-05 4.892417e-05 -1.0543852e-05 -306.51804 0 89000 -306.51804 -306.51804 3.9121405e-08 4.4615832e-07 -6.0581285e-07 2.7701875e-07 -306.51804 0 89024 -306.51804 -306.51804 -8.0507501e-10 -1.7423256e-08 -1.37584e-09 1.6383871e-08 -306.51804 0 Loop time of 1.72498 on 1 procs for 948 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 = -306.516479744 -306.518041461 -306.518041461 Force two-norm initial, final = 0.406166 9.68838e-11 Force max component initial, final = 0.309214 2.06403e-11 Final line search alpha, max atom move = 1 2.06403e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.415 | 1.415 | 1.415 | 0.0 | 82.03 Neigh | 0.094799 | 0.094799 | 0.094799 | 0.0 | 5.50 Comm | 0.048178 | 0.048178 | 0.048178 | 0.0 | 2.79 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.05 Other | | 0.1659 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89024 -306.52922 -306.52922 -78.224309 -48.352103 -37.245142 -149.07568 -306.52922 0 89100 -306.52968 -306.52968 6.4608384 6.4262402 7.079008 5.877267 -306.52968 0 89200 -306.52971 -306.52971 0.23309904 -0.28386366 0.15747629 0.82568449 -306.52971 0 89300 -306.52971 -306.52971 0.5352887 0.93035096 0.29686556 0.37864959 -306.52971 0 89400 -306.52971 -306.52971 0.0002224074 -0.090826817 -0.065321109 0.15681515 -306.52971 0 89500 -306.52971 -306.52971 -0.0015330893 -0.0026811297 -0.0035975674 0.0016794292 -306.52971 0 89600 -306.52971 -306.52971 2.7385283e-07 8.3852682e-07 1.8431893e-06 -1.8601576e-06 -306.52971 0 89700 -306.52971 -306.52971 1.2271208e-08 -4.3497186e-07 1.1350624e-07 3.5827925e-07 -306.52971 0 89800 -306.52971 -306.52971 1.1274445e-08 -2.5050929e-09 -1.3594635e-08 4.9923063e-08 -306.52971 0 89875 -306.52971 -306.52971 -5.1620881e-10 6.9404483e-09 -1.6155283e-08 7.666208e-09 -306.52971 0 Loop time of 0.769464 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.529215932 -306.529713323 -306.529713323 Force two-norm initial, final = 0.199155 2.3884e-11 Force max component initial, final = 0.17604 1.90727e-11 Final line search alpha, max atom move = 1 1.90727e-11 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65392 | 0.65392 | 0.65392 | 0.0 | 84.98 Neigh | 0.028045 | 0.028045 | 0.028045 | 0.0 | 3.64 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 2.84 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.11 Other | | 0.06462 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 72 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 : 89875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89875 -306.52875 -306.52875 26.453446 64.891923 -13.325189 27.793603 -306.52875 0 89900 -306.5288 -306.5288 -14.609 -28.9422 -21.635274 6.7504731 -306.5288 0 90000 -306.52882 -306.52882 1.5009399 4.4364423 0.35692338 -0.29054614 -306.52882 0 90100 -306.52882 -306.52882 0.9330311 -0.35087676 1.8872381 1.2627319 -306.52882 0 90200 -306.52882 -306.52882 0.74756286 1.2751142 0.14296476 0.82460959 -306.52882 0 90300 -306.52882 -306.52882 0.13068122 0.089658453 0.17975089 0.12263432 -306.52882 0 90400 -306.52883 -306.52883 -0.088072532 -0.0033095535 -0.13121405 -0.12969399 -306.52883 0 90500 -306.52883 -306.52883 -0.089157985 -0.07064328 -0.11055899 -0.086271686 -306.52883 0 90600 -306.52883 -306.52883 -0.019665002 0.025606589 -0.024267004 -0.060334591 -306.52883 0 90700 -306.52883 -306.52883 0.01337471 0.016425837 0.028648565 -0.0049502727 -306.52883 0 90800 -306.52883 -306.52883 7.8954439e-05 6.3164994e-05 -0.00015095694 0.00032465527 -306.52883 0 90900 -306.52883 -306.52883 -0.00024318529 -0.00025137399 -0.00021305257 -0.0002651293 -306.52883 0 90996 -306.52883 -306.52883 3.07896e-07 -2.9136823e-06 8.2644233e-07 3.010928e-06 -306.52883 0 Loop time of 1.03982 on 1 procs for 1121 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 = -306.528750522 -306.528825312 -306.528825312 Force two-norm initial, final = 0.0878756 5.12807e-09 Force max component initial, final = 0.0766154 3.55493e-09 Final line search alpha, max atom move = 1 3.55493e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92776 | 0.92776 | 0.92776 | 0.0 | 89.22 Neigh | 0.0054853 | 0.0054853 | 0.0054853 | 0.0 | 0.53 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 2.46 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.09 Other | | 0.07981 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90996 -306.51099 -306.51099 128.10798 125.37094 23.283972 235.66904 -306.51099 0 91000 -306.51118 -306.51118 -39.922987 -54.079538 -241.33076 175.64134 -306.51118 0 91100 -306.51209 -306.51209 -4.7306198 -5.0269644 0.75543111 -9.9203261 -306.51209 0 91200 -306.51211 -306.51211 -0.49991676 -0.47202827 -1.3494673 0.32174532 -306.51211 0 91300 -306.51211 -306.51211 1.3329354 0.31480768 2.7522551 0.93174353 -306.51211 0 91400 -306.51211 -306.51211 -0.41685689 1.3824369 -2.0079119 -0.62509571 -306.51211 0 91500 -306.51211 -306.51211 -0.1867253 -0.2431058 -0.15694395 -0.16012615 -306.51211 0 91600 -306.51211 -306.51211 -0.24114606 -0.16440213 -0.35874556 -0.20029051 -306.51211 0 91700 -306.51211 -306.51211 0.081260168 0.065682072 0.071625292 0.10647314 -306.51211 0 91800 -306.51211 -306.51211 -0.022244169 -0.017870848 -0.042881266 -0.0059803941 -306.51211 0 91900 -306.51211 -306.51211 -0.0078148096 0.0032233638 0.0027852421 -0.029453035 -306.51211 0 92000 -306.51211 -306.51211 0.018640762 0.01862622 0.011170218 0.026125847 -306.51211 0 92100 -306.51211 -306.51211 -0.011941627 -0.01196071 -0.01342555 -0.010438619 -306.51211 0 92200 -306.51211 -306.51211 -1.1614012e-05 2.3750466e-05 -8.6430684e-05 2.7838183e-05 -306.51211 0 92300 -306.51211 -306.51211 5.9725732e-07 3.795508e-07 6.3409661e-07 7.7812455e-07 -306.51211 0 92400 -306.51211 -306.51211 -2.5756387e-09 -6.6421239e-09 -3.3177762e-09 2.2329839e-09 -306.51211 0 92500 -306.51211 -306.51211 3.6076325e-09 4.8141767e-09 4.1552517e-09 1.8534691e-09 -306.51211 0 92509 -306.51211 -306.51211 -4.2802898e-09 -5.0227142e-09 -5.017168e-09 -2.8009872e-09 -306.51211 0 Loop time of 1.92145 on 1 procs for 1513 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 = -306.510985771 -306.512107818 -306.512107818 Force two-norm initial, final = 0.329384 9.40082e-12 Force max component initial, final = 0.278258 5.93213e-12 Final line search alpha, max atom move = 1 5.93213e-12 Iterations, force evaluations = 1513 3026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6619 | 1.6619 | 1.6619 | 0.0 | 86.49 Neigh | 0.034988 | 0.034988 | 0.034988 | 0.0 | 1.82 Comm | 0.097786 | 0.097786 | 0.097786 | 0.0 | 5.09 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.07 Other | | 0.1251 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 92509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92509 -306.47828 -306.47828 218.98082 158.21279 68.586971 430.14271 -306.47828 0 92600 -306.48183 -306.48183 2.9813358 6.7286445 12.517045 -10.301682 -306.48183 0 92700 -306.48191 -306.48191 -2.0527956 -1.6998935 -2.0492383 -2.4092549 -306.48191 0 92800 -306.48191 -306.48191 0.41726847 0.46507447 -0.13439461 0.92112554 -306.48191 0 92900 -306.48191 -306.48191 0.17605977 0.21961152 0.19675224 0.11181556 -306.48191 0 93000 -306.48191 -306.48191 -0.11778104 0.012683038 -0.26904149 -0.096984676 -306.48191 0 93100 -306.48191 -306.48191 -0.011564646 -0.042524651 0.013958362 -0.0061276505 -306.48191 0 93200 -306.48191 -306.48191 -0.022019904 -0.030024852 -0.018998017 -0.017036842 -306.48191 0 93300 -306.48191 -306.48191 6.8574146e-06 2.3982511e-05 -4.47487e-05 4.1338433e-05 -306.48191 0 93400 -306.48191 -306.48191 -3.8111903e-08 -3.2809461e-07 1.2258618e-06 -1.0121029e-06 -306.48191 0 93500 -306.48191 -306.48191 -5.7955546e-08 -5.9056856e-08 -7.1745051e-08 -4.3064731e-08 -306.48191 0 93575 -306.48191 -306.48191 3.1063022e-10 3.8337042e-09 -6.9076873e-10 -2.2110448e-09 -306.48191 0 Loop time of 1.37325 on 1 procs for 1066 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 = -306.478283576 -306.481913102 -306.481913102 Force two-norm initial, final = 0.572259 7.01893e-12 Force max component initial, final = 0.508019 4.53062e-12 Final line search alpha, max atom move = 1 4.53062e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 83.94 Neigh | 0.066048 | 0.066048 | 0.066048 | 0.0 | 4.81 Comm | 0.028041 | 0.028041 | 0.028041 | 0.0 | 2.04 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.08 Other | | 0.1252 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 105 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 : 93575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93575 -306.43868 -306.43868 282.2346 170.99238 113.98721 561.7242 -306.43868 0 93600 -306.44384 -306.44384 6.1073856 -2.2238506 16.662232 3.8837751 -306.44384 0 93700 -306.445 -306.445 -6.1988288 -11.117392 -3.1661523 -4.3129417 -306.445 0 93800 -306.44507 -306.44507 -2.0615069 -7.1288692 0.15473164 0.78961682 -306.44507 0 93900 -306.44507 -306.44507 0.44684152 -0.58132363 1.5597925 0.36205567 -306.44507 0 94000 -306.44507 -306.44507 -0.028850387 0.063462716 -0.02859677 -0.12141711 -306.44507 0 94100 -306.44507 -306.44507 -0.02526691 -0.0049121803 0.010807727 -0.081696277 -306.44507 0 94200 -306.44507 -306.44507 -0.083968457 -0.028328696 -0.10961969 -0.11395699 -306.44507 0 94300 -306.44507 -306.44507 -0.0042851639 -0.0096613786 0.0061447242 -0.0093388373 -306.44507 0 94400 -306.44507 -306.44507 -0.0029531661 -0.010426322 0.0041334503 -0.0025666268 -306.44507 0 94500 -306.44507 -306.44507 -0.0048454578 -0.0030733709 -0.0020973748 -0.0093656278 -306.44507 0 94589 -306.44507 -306.44507 0.0030174394 0.0053101228 0.0053806502 -0.0016384548 -306.44507 0 Loop time of 1.42374 on 1 procs for 1014 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.438683443 -306.44507045 -306.44507045 Force two-norm initial, final = 0.742107 1.10446e-05 Force max component initial, final = 0.663753 6.36247e-06 Final line search alpha, max atom move = 1 6.36247e-06 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2211 | 1.2211 | 1.2211 | 0.0 | 85.77 Neigh | 0.040861 | 0.040861 | 0.040861 | 0.0 | 2.87 Comm | 0.043406 | 0.043406 | 0.043406 | 0.0 | 3.05 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.07 Other | | 0.1171 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94589 -306.40096 -306.40096 305.36555 166.86504 146.80001 602.43161 -306.40096 0 94600 -306.40656 -306.40656 16.450624 82.777713 10.07846 -43.504302 -306.40656 0 94700 -306.40876 -306.40876 -2.0248348 -0.62264934 -0.91603049 -4.5358245 -306.40876 0 94800 -306.40878 -306.40878 1.2585306 2.6494161 0.91607032 0.21010534 -306.40878 0 94900 -306.40878 -306.40878 0.39429365 0.42734374 0.33499685 0.42054034 -306.40878 0 95000 -306.40878 -306.40878 -5.1691853e-05 -0.065378597 0.0066606698 0.058562852 -306.40878 0 95100 -306.40878 -306.40878 -0.023802921 -0.052529551 0.0018193758 -0.020698587 -306.40878 0 95200 -306.40878 -306.40878 0.0026307856 -0.00070672685 0.0052319497 0.0033671339 -306.40878 0 95300 -306.40878 -306.40878 -9.5649323e-05 0.0096665088 -0.011363439 0.0014099825 -306.40878 0 95400 -306.40878 -306.40878 3.7961174e-07 7.9653497e-06 -5.7880847e-06 -1.0384298e-06 -306.40878 0 95466 -306.40878 -306.40878 3.6820502e-08 -1.2264825e-06 1.7506761e-06 -4.1373216e-07 -306.40878 0 Loop time of 0.989187 on 1 procs for 877 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 = -306.400964721 -306.408784924 -306.408784924 Force two-norm initial, final = 0.802226 2.59517e-09 Force max component initial, final = 0.712314 2.07139e-09 Final line search alpha, max atom move = 1 2.07139e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82759 | 0.82759 | 0.82759 | 0.0 | 83.66 Neigh | 0.046428 | 0.046428 | 0.046428 | 0.0 | 4.69 Comm | 0.035769 | 0.035769 | 0.035769 | 0.0 | 3.62 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.07836 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 95466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95466 -306.36984 -306.36984 292.32983 149.98817 161.49209 565.50925 -306.36984 0 95500 -306.37679 -306.37679 21.478052 62.049771 -40.654913 43.039297 -306.37679 0 95600 -306.37735 -306.37735 -1.3146489 15.153172 -13.397951 -5.6991682 -306.37735 0 95700 -306.3774 -306.3774 -0.036952253 -0.17518233 0.0028312831 0.061494282 -306.3774 0 95800 -306.3774 -306.3774 -0.22042757 -0.29438774 -0.35775942 -0.0091355349 -306.3774 0 95900 -306.3774 -306.3774 -0.015182954 -0.16897107 0.28581159 -0.16238938 -306.3774 0 96000 -306.3774 -306.3774 -2.8137389e-05 -6.1168602e-05 -2.2201632e-05 -1.041933e-06 -306.3774 0 96100 -306.3774 -306.3774 -7.471929e-06 -7.6883746e-06 3.5965716e-06 -1.8323984e-05 -306.3774 0 96200 -306.3774 -306.3774 -1.8748318e-06 -2.1221428e-06 -1.6567631e-06 -1.8455895e-06 -306.3774 0 96300 -306.3774 -306.3774 -7.8568514e-08 -9.8532207e-08 -6.8395159e-08 -6.8778176e-08 -306.3774 0 96400 -306.3774 -306.3774 1.0893267e-08 1.0651145e-08 1.1254751e-08 1.0773906e-08 -306.3774 0 96500 -306.3774 -306.3774 -1.4920711e-08 4.2847282e-09 -2.2889987e-08 -2.6156875e-08 -306.3774 0 96521 -306.3774 -306.3774 1.314535e-08 2.0436374e-08 8.6939462e-09 1.0305731e-08 -306.3774 0 Loop time of 1.25993 on 1 procs for 1055 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 = -306.369838581 -306.377398476 -306.377398476 Force two-norm initial, final = 0.766064 2.92299e-11 Force max component initial, final = 0.669114 2.41996e-11 Final line search alpha, max atom move = 1 2.41996e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 83.39 Neigh | 0.051308 | 0.051308 | 0.051308 | 0.0 | 4.07 Comm | 0.046008 | 0.046008 | 0.046008 | 0.0 | 3.65 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.08 Other | | 0.1107 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 96521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96521 -306.34585 -306.34585 258.5605 125.50762 159.20558 490.96832 -306.34585 0 96600 -306.35213 -306.35213 -2.3971716 -2.1087731 5.8068097 -10.889551 -306.35213 0 96700 -306.35223 -306.35223 -1.4554282 -0.31871495 -2.926447 -1.1211227 -306.35223 0 96800 -306.35224 -306.35224 -0.99344092 -1.9119925 -0.45464856 -0.61368169 -306.35224 0 96900 -306.35224 -306.35224 -0.97419519 -0.76499956 -1.1588061 -0.99877991 -306.35224 0 97000 -306.35224 -306.35224 0.01052931 0.0094234439 0.007817801 0.014346685 -306.35224 0 97100 -306.35224 -306.35224 0.00020549181 0.00030175189 0.0010572885 -0.00074256502 -306.35224 0 97200 -306.35224 -306.35224 6.0371882e-07 1.2813681e-06 9.8821124e-07 -4.5842292e-07 -306.35224 0 97236 -306.35224 -306.35224 -3.6657845e-07 -3.7149437e-08 -6.3704959e-06 5.30791e-06 -306.35224 0 Loop time of 1.25661 on 1 procs for 715 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 = -306.345846167 -306.35223721 -306.35223721 Force two-norm initial, final = 0.679477 1.0255e-08 Force max component initial, final = 0.58128 7.5455e-09 Final line search alpha, max atom move = 1 7.5455e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 84.21 Neigh | 0.061378 | 0.061378 | 0.061378 | 0.0 | 4.88 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 1.45 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.118 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 97236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97236 -306.32797 -306.32797 220.08928 100.46046 143.73745 416.06993 -306.32797 0 97300 -306.33292 -306.33292 -3.4554093 6.9130131 -10.402581 -6.8766601 -306.33292 0 97400 -306.33304 -306.33304 -2.1133934 -1.3334859 -1.0244639 -3.9822304 -306.33304 0 97500 -306.33305 -306.33305 1.8115767 1.5465217 1.7021262 2.1860823 -306.33305 0 97600 -306.33305 -306.33305 -0.0095956384 -0.011290267 -0.01233483 -0.0051618179 -306.33305 0 97700 -306.33305 -306.33305 0.0012564947 0.0013173894 0.0011729659 0.0012791287 -306.33305 0 97714 -306.33305 -306.33305 -0.00026891671 -0.00021812261 -0.00034949118 -0.00023913635 -306.33305 0 Loop time of 0.437786 on 1 procs for 478 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.327965742 -306.333045891 -306.333045891 Force two-norm initial, final = 0.585691 6.25582e-07 Force max component initial, final = 0.492865 4.14133e-07 Final line search alpha, max atom move = 1 4.14133e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35708 | 0.35708 | 0.35708 | 0.0 | 81.57 Neigh | 0.03151 | 0.03151 | 0.03151 | 0.0 | 7.20 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 3.11 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.03502 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 97714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97714 -306.3151 -306.3151 192.73261 94.791752 119.01397 364.39211 -306.3151 0 97800 -306.31905 -306.31905 -1.696832 8.0030956 -14.756093 1.6625009 -306.31905 0 97900 -306.31909 -306.31909 1.8337286 2.2730353 0.72125121 2.5068994 -306.31909 0 98000 -306.31909 -306.31909 0.23103925 -0.0086823865 0.23483894 0.46696118 -306.31909 0 98100 -306.31909 -306.31909 -0.082605285 -0.068955202 -0.074116342 -0.10474431 -306.31909 0 98170 -306.31909 -306.31909 0.011818603 0.013483421 0.01345469 0.0085176989 -306.31909 0 Loop time of 0.443651 on 1 procs for 456 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 = -306.315103197 -306.31909101 -306.31909101 Force two-norm initial, final = 0.515647 5.6806e-05 Force max component initial, final = 0.43184 1.59857e-05 Final line search alpha, max atom move = 1 1.59857e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36119 | 0.36119 | 0.36119 | 0.0 | 81.41 Neigh | 0.036317 | 0.036317 | 0.036317 | 0.0 | 8.19 Comm | 0.013331 | 0.013331 | 0.013331 | 0.0 | 3.00 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.09 Other | | 0.03233 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 98170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98170 -306.30628 -306.30628 181.96435 116.0106 88.541093 341.34134 -306.30628 0 98200 -306.30928 -306.30928 33.047545 38.128945 -28.543793 89.557482 -306.30928 0 98300 -306.30944 -306.30944 -0.87600056 -1.219274 -0.66101355 -0.74771411 -306.30944 0 98400 -306.30945 -306.30945 0.020612141 0.01122053 -0.0014288879 0.05204478 -306.30945 0 98500 -306.30945 -306.30945 0.0022847829 -0.0025476134 0.00046013643 0.0089418256 -306.30945 0 98600 -306.30945 -306.30945 -3.53676e-08 -1.0750937e-05 1.4739921e-05 -4.0950865e-06 -306.30945 0 98700 -306.30945 -306.30945 6.3801254e-08 4.9276088e-07 6.7093969e-08 -3.6845108e-07 -306.30945 0 98713 -306.30945 -306.30945 -5.363985e-08 3.7775118e-07 -4.5682322e-07 -8.1847506e-08 -306.30945 0 Loop time of 1.07051 on 1 procs for 543 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 = -306.306284485 -306.309454237 -306.309454237 Force two-norm initial, final = 0.480755 7.90434e-10 Force max component initial, final = 0.404676 5.41758e-10 Final line search alpha, max atom move = 1 5.41758e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85706 | 0.85706 | 0.85706 | 0.0 | 80.06 Neigh | 0.05955 | 0.05955 | 0.05955 | 0.0 | 5.56 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 3.51 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.05 Other | | 0.1156 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98713 -306.30073 -306.30073 174.46096 137.8259 55.037505 330.51947 -306.30073 0 98800 -306.3032 -306.3032 1.473064 -6.115901 -4.6190098 15.154103 -306.3032 0 98900 -306.30321 -306.30321 -0.17023808 -0.75508348 -0.15315809 0.39752734 -306.30321 0 99000 -306.30321 -306.30321 -0.061989312 -0.093743038 0.10245087 -0.19467577 -306.30321 0 99100 -306.30321 -306.30321 -0.053572299 -0.13447557 0.049668457 -0.075909782 -306.30321 0 99200 -306.30321 -306.30321 -0.0065460753 -0.0068441879 -0.0063211341 -0.0064729038 -306.30321 0 99300 -306.30321 -306.30321 2.4120334e-05 1.9397265e-05 2.8241518e-05 2.4722219e-05 -306.30321 0 99400 -306.30321 -306.30321 -1.1996637e-06 -1.5044559e-06 -1.5893151e-06 -5.0522019e-07 -306.30321 0 99500 -306.30321 -306.30321 2.3034636e-08 1.8114368e-08 2.3324722e-09 4.8657069e-08 -306.30321 0 99564 -306.30321 -306.30321 5.0370751e-10 5.0595934e-10 -2.2866402e-09 3.2918034e-09 -306.30321 0 Loop time of 0.873833 on 1 procs for 851 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 = -306.300728413 -306.303209795 -306.303209795 Force two-norm initial, final = 0.461528 1.2487e-11 Force max component initial, final = 0.391985 3.90417e-12 Final line search alpha, max atom move = 1 3.90417e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74232 | 0.74232 | 0.74232 | 0.0 | 84.95 Neigh | 0.02611 | 0.02611 | 0.02611 | 0.0 | 2.99 Comm | 0.026201 | 0.026201 | 0.026201 | 0.0 | 3.00 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.07814 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 99564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99564 -306.29752 -306.29752 152.1343 136.07765 20.564854 299.76039 -306.29752 0 99600 -306.2992 -306.2992 10.879769 29.820125 10.726134 -7.9069522 -306.2992 0 99700 -306.29928 -306.29928 -0.59323248 -0.14870213 -1.4384098 -0.19258552 -306.29928 0 99800 -306.29928 -306.29928 -0.44781913 -0.31699245 -0.53049378 -0.49597115 -306.29928 0 99900 -306.29928 -306.29928 -0.30845136 -0.3230741 -0.25606716 -0.34621282 -306.29928 0 100000 -306.29928 -306.29928 -0.0099828043 -0.056202529 0.0112051 0.015049016 -306.29928 0 100081 -306.29928 -306.29928 -0.010229928 -0.009625306 -0.010400504 -0.010663974 -306.29928 0 Loop time of 0.627711 on 1 procs for 517 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 = -306.29751633 -306.299279186 -306.299279186 Force two-norm initial, final = 0.415671 2.27271e-05 Force max component initial, final = 0.355623 1.26517e-05 Final line search alpha, max atom move = 1 1.26517e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52704 | 0.52704 | 0.52704 | 0.0 | 83.96 Neigh | 0.021194 | 0.021194 | 0.021194 | 0.0 | 3.38 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 2.35 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.08 Other | | 0.06411 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 45 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 : 100081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100081 -306.29524 -306.29524 113.75853 108.91899 -10.500284 242.85687 -306.29524 0 100100 -306.29619 -306.29619 17.550257 34.230356 -32.108233 50.528648 -306.29619 0 100200 -306.29632 -306.29632 1.2130644 2.2293732 -4.3665594 5.7763796 -306.29632 0 100300 -306.29632 -306.29632 -0.84032041 -1.3412134 0.0047824469 -1.1845303 -306.29632 0 100400 -306.29632 -306.29632 -1.0224957 -0.97751952 -0.84470014 -1.2452674 -306.29632 0 100500 -306.29632 -306.29632 0.31406222 0.33679955 0.28731177 0.31807535 -306.29632 0 100600 -306.29632 -306.29632 0.0037898246 0.0042431066 0.0048635666 0.0022628006 -306.29632 0 100700 -306.29632 -306.29632 -2.6120007e-06 1.0522703e-05 3.6219504e-05 -5.4578209e-05 -306.29632 0 100800 -306.29632 -306.29632 9.3390624e-09 -2.8005659e-08 1.7257065e-07 -1.165478e-07 -306.29632 0 100899 -306.29632 -306.29632 1.5336386e-09 2.850921e-09 4.3166462e-09 -2.5666515e-09 -306.29632 0 Loop time of 0.938466 on 1 procs for 818 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 = -306.295236764 -306.29632016 -306.29632016 Force two-norm initial, final = 0.334695 1.10623e-11 Force max component initial, final = 0.288196 5.12406e-12 Final line search alpha, max atom move = 1 5.12406e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78781 | 0.78781 | 0.78781 | 0.0 | 83.95 Neigh | 0.035959 | 0.035959 | 0.035959 | 0.0 | 3.83 Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 2.48 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.09038 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 100899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100899 -306.29281 -306.29281 75.344002 75.82487 -32.217353 182.42449 -306.29281 0 100900 -306.29283 -306.29283 -76.937289 -76.149599 -127.20888 -27.453386 -306.29283 0 101000 -306.29339 -306.29339 -0.27923215 -1.230703 -0.14037674 0.53338329 -306.29339 0 101100 -306.29339 -306.29339 -0.56344598 -0.94877184 -0.45078875 -0.29077735 -306.29339 0 101200 -306.29339 -306.29339 -0.96790598 -0.33562708 -1.1963283 -1.3717626 -306.29339 0 101300 -306.2934 -306.2934 -0.28990111 -1.0039893 -0.60444913 0.73873506 -306.2934 0 101400 -306.2934 -306.2934 0.13232663 0.19394145 0.083092305 0.11994614 -306.2934 0 101500 -306.2934 -306.2934 0.0016262112 0.0037498741 0.00046451052 0.00066424882 -306.2934 0 101600 -306.2934 -306.2934 0.00021265306 0.0007905933 -0.00093907388 0.00078643976 -306.2934 0 101687 -306.2934 -306.2934 -1.6780934e-07 -9.0408332e-08 -6.0939582e-08 -3.5208011e-07 -306.2934 0 Loop time of 0.877059 on 1 procs for 788 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 = -306.292811289 -306.293396269 -306.293396269 Force two-norm initial, final = 0.250955 1.19387e-09 Force max component initial, final = 0.216527 4.17892e-10 Final line search alpha, max atom move = 1 4.17892e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74524 | 0.74524 | 0.74524 | 0.0 | 84.97 Neigh | 0.019218 | 0.019218 | 0.019218 | 0.0 | 2.19 Comm | 0.042475 | 0.042475 | 0.042475 | 0.0 | 4.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.09 Other | | 0.06921 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101687 -306.29026 -306.29026 45.328106 51.814502 -42.279147 126.44896 -306.29026 0 101700 -306.29048 -306.29048 5.9539711 13.845797 0.96322084 3.0528954 -306.29048 0 101800 -306.29052 -306.29052 -2.62914 -3.6179432 -3.9668905 -0.30258639 -306.29052 0 101900 -306.29053 -306.29053 0.051944907 0.053506857 0.084469389 0.017858476 -306.29053 0 102000 -306.29053 -306.29053 0.040484158 0.089680468 0.04413025 -0.012358245 -306.29053 0 102100 -306.29053 -306.29053 -0.00050414082 0.033909672 -0.013923157 -0.021498938 -306.29053 0 102200 -306.29053 -306.29053 0.0013287582 0.00060615599 0.0010527828 0.0023273358 -306.29053 0 102300 -306.29053 -306.29053 -0.00012681724 -0.0001664066 -0.00012706293 -8.6982181e-05 -306.29053 0 102400 -306.29053 -306.29053 -1.0284911e-07 2.7842691e-07 -1.8425844e-07 -4.027158e-07 -306.29053 0 102500 -306.29053 -306.29053 3.465036e-09 1.2711454e-08 6.0879896e-09 -8.4043356e-09 -306.29053 0 102600 -306.29053 -306.29053 5.8089486e-09 9.6402842e-09 7.2195721e-09 5.6698942e-10 -306.29053 0 102616 -306.29053 -306.29053 5.0364153e-09 7.039859e-09 3.1852731e-09 4.8841139e-09 -306.29053 0 Loop time of 1.46188 on 1 procs for 929 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 = -306.290260409 -306.29052542 -306.29052542 Force two-norm initial, final = 0.178097 1.38388e-11 Force max component initial, final = 0.150108 8.35724e-12 Final line search alpha, max atom move = 1 8.35724e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2186 | 1.2186 | 1.2186 | 0.0 | 83.36 Neigh | 0.0076964 | 0.0076964 | 0.0076964 | 0.0 | 0.53 Comm | 0.062815 | 0.062815 | 0.062815 | 0.0 | 4.30 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.07 Other | | 0.1715 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 102616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102616 -306.28846 -306.28846 22.846265 40.660862 -42.592022 70.469956 -306.28846 0 102700 -306.28854 -306.28854 0.93356502 2.4575717 0.46742652 -0.12430316 -306.28854 0 102800 -306.28854 -306.28854 -0.8360252 -1.4993017 -0.47754037 -0.53123352 -306.28854 0 102900 -306.28854 -306.28854 -0.25654833 -0.04059615 -0.38041951 -0.34862934 -306.28854 0 103000 -306.28854 -306.28854 -0.0046371482 -0.11015071 -0.044359585 0.14059885 -306.28854 0 103100 -306.28854 -306.28854 -0.0041946396 0.0008963439 0.014033173 -0.027513436 -306.28854 0 103200 -306.28854 -306.28854 -9.3324814e-05 -0.00016654929 -0.00011054569 -2.8794639e-06 -306.28854 0 103300 -306.28854 -306.28854 -5.4843281e-07 -1.2245626e-06 -1.3205999e-05 1.2785263e-05 -306.28854 0 103303 -306.28854 -306.28854 -5.282897e-07 -5.9640286e-06 1.9348683e-06 2.4442912e-06 -306.28854 0 Loop time of 1.23814 on 1 procs for 687 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 = -306.288458563 -306.288537478 -306.288537478 Force two-norm initial, final = 0.112639 8.94485e-09 Force max component initial, final = 0.0836626 7.08045e-09 Final line search alpha, max atom move = 1 7.08045e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 88.12 Neigh | 0.0088778 | 0.0088778 | 0.0088778 | 0.0 | 0.72 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 1.62 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1172 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 103303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103303 -306.28834 -306.28834 3.9701407 38.945115 -37.472423 10.43773 -306.28834 0 103400 -306.28834 -306.28834 -0.24651797 -0.38461972 -1.2568617 0.90192754 -306.28834 0 103500 -306.28834 -306.28834 -0.22967538 -0.25468981 -0.21909172 -0.2152446 -306.28834 0 103600 -306.28834 -306.28834 0.0095596523 0.0090157497 0.0083896558 0.011273551 -306.28834 0 103700 -306.28834 -306.28834 -0.00027889242 -0.00071097772 -0.00042954226 0.00030384273 -306.28834 0 103783 -306.28834 -306.28834 1.0186984e-07 2.5110851e-08 3.5802282e-07 -7.7524133e-08 -306.28834 0 Loop time of 0.840917 on 1 procs for 480 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 = -306.288336021 -306.288343739 -306.288343739 Force two-norm initial, final = 0.0657426 5.25537e-10 Force max component initial, final = 0.0462381 4.25098e-10 Final line search alpha, max atom move = 1 4.25098e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73215 | 0.73215 | 0.73215 | 0.0 | 87.07 Neigh | 0.012325 | 0.012325 | 0.012325 | 0.0 | 1.47 Comm | 0.011547 | 0.011547 | 0.011547 | 0.0 | 1.37 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.06 Other | | 0.08433 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 103783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103783 -306.29 -306.29 -18.886737 32.428937 -31.628641 -57.460506 -306.29 0 103800 -306.29005 -306.29005 1.5794637 7.2127787 -8.0122695 5.5378819 -306.29005 0 103900 -306.29005 -306.29005 -0.83778504 -1.1897085 -0.73758846 -0.58605816 -306.29005 0 104000 -306.29005 -306.29005 0.3807458 0.42794647 0.30081267 0.41347826 -306.29005 0 104100 -306.29005 -306.29005 0.089065612 0.22298753 0.0041615511 0.040047755 -306.29005 0 104200 -306.29005 -306.29005 0.1530029 0.16339346 0.1449636 0.15065164 -306.29005 0 104300 -306.29005 -306.29005 -0.0007138302 0.0006800892 0.00089179171 -0.0037133715 -306.29005 0 104328 -306.29005 -306.29005 -0.00080444289 -0.00099503941 -0.0012568235 -0.00016146575 -306.29005 0 Loop time of 1.05192 on 1 procs for 545 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 = -306.289996558 -306.290053774 -306.290053774 Force two-norm initial, final = 0.0900538 2.38254e-06 Force max component initial, final = 0.0682212 1.4922e-06 Final line search alpha, max atom move = 1 1.4922e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91382 | 0.91382 | 0.91382 | 0.0 | 86.87 Neigh | 0.018204 | 0.018204 | 0.018204 | 0.0 | 1.73 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 1.41 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.05 Other | | 0.1043 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 104328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104328 -306.29267 -306.29267 -51.419952 9.5077361 -28.574977 -135.19262 -306.29267 0 104400 -306.29293 -306.29293 0.10550389 1.0632597 -1.0912604 0.34451238 -306.29293 0 104500 -306.29293 -306.29293 -0.14213718 -0.13122137 -0.20689689 -0.088293294 -306.29293 0 104600 -306.29293 -306.29293 -0.36189264 -0.20691202 -0.035280671 -0.84348523 -306.29293 0 104700 -306.29293 -306.29293 -0.013453301 0.047733864 -0.28895433 0.20086056 -306.29293 0 104800 -306.29293 -306.29293 0.00090205827 -0.00086919561 -0.0014320478 0.0050074182 -306.29293 0 104900 -306.29293 -306.29293 -4.672444e-05 -2.1060555e-05 -0.0002609609 0.00014184814 -306.29293 0 105000 -306.29293 -306.29293 -2.4668377e-05 -0.00017982519 -6.7612097e-05 0.00017343215 -306.29293 0 105018 -306.29293 -306.29293 -0.00035982563 -0.00027597277 -0.00028346931 -0.00052003483 -306.29293 0 Loop time of 1.03602 on 1 procs for 690 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 = -306.292670115 -306.292930264 -306.292930264 Force two-norm initial, final = 0.171735 7.89757e-07 Force max component initial, final = 0.160504 6.17417e-07 Final line search alpha, max atom move = 1 6.17417e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87487 | 0.87487 | 0.87487 | 0.0 | 84.45 Neigh | 0.02255 | 0.02255 | 0.02255 | 0.0 | 2.18 Comm | 0.033174 | 0.033174 | 0.033174 | 0.0 | 3.20 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.07 Other | | 0.1046 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 105018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105018 -306.29559 -306.29559 -95.934763 -31.635357 -32.580329 -223.5886 -306.29559 0 105100 -306.29625 -306.29625 -1.6501293 -4.5254456 0.85791248 -1.2828549 -306.29625 0 105200 -306.29626 -306.29626 -0.35019231 -0.51510458 -0.0264878 -0.50898455 -306.29626 0 105300 -306.29626 -306.29626 -0.61097041 -0.17549239 -1.0271027 -0.63031617 -306.29626 0 105400 -306.29626 -306.29626 -0.0011688238 0.0099625418 0.0014020774 -0.014871091 -306.29626 0 105500 -306.29626 -306.29626 -0.0030498297 -0.0095225651 0.0018215204 -0.0014484443 -306.29626 0 105573 -306.29626 -306.29626 0.00040778149 0.00046783358 0.00037207357 0.00038343731 -306.29626 0 Loop time of 0.70939 on 1 procs for 555 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295588734 -306.296263894 -306.296263894 Force two-norm initial, final = 0.281653 9.8858e-07 Force max component initial, final = 0.265424 5.55259e-07 Final line search alpha, max atom move = 1 5.55259e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58733 | 0.58733 | 0.58733 | 0.0 | 82.79 Neigh | 0.017003 | 0.017003 | 0.017003 | 0.0 | 2.40 Comm | 0.016102 | 0.016102 | 0.016102 | 0.0 | 2.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.08823 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 105573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105573 -306.29894 -306.29894 -151.41367 -85.181061 -46.434571 -322.62539 -306.29894 0 105600 -306.30019 -306.30019 18.715389 25.41977 39.600247 -8.8738493 -306.30019 0 105700 -306.30032 -306.30032 0.63330695 0.78425086 0.4989325 0.61673748 -306.30032 0 105800 -306.30032 -306.30032 -0.90422644 -0.75973215 -1.0550648 -0.89788237 -306.30032 0 105900 -306.30032 -306.30032 0.1008468 0.40028259 0.14109501 -0.2388372 -306.30032 0 106000 -306.30032 -306.30032 -0.012654797 -0.011105351 -0.020204997 -0.0066540438 -306.30032 0 106100 -306.30032 -306.30032 2.6063553e-05 0.00060400553 -4.7885515e-05 -0.00047792935 -306.30032 0 106200 -306.30032 -306.30032 1.3117444e-05 1.603613e-05 1.2732559e-05 1.0583643e-05 -306.30032 0 106300 -306.30032 -306.30032 -2.3613677e-08 -1.1083841e-07 9.2610312e-08 -5.2612936e-08 -306.30032 0 106371 -306.30032 -306.30032 -1.0307128e-09 -6.2889244e-09 2.2080096e-10 2.9759852e-09 -306.30032 0 Loop time of 0.912826 on 1 procs for 798 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 = -306.298935985 -306.30032275 -306.30032275 Force two-norm initial, final = 0.413991 1.35237e-11 Force max component initial, final = 0.382923 7.46233e-12 Final line search alpha, max atom move = 1 7.46233e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7777 | 0.7777 | 0.7777 | 0.0 | 85.20 Neigh | 0.028126 | 0.028126 | 0.028126 | 0.0 | 3.08 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 2.50 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.10 Other | | 0.08314 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 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 : 106371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106371 -306.3043 -306.3043 -212.79205 -138.49035 -69.878497 -430.00731 -306.3043 0 106400 -306.30648 -306.30648 17.624587 -0.67174489 37.408057 16.137448 -306.30648 0 106500 -306.30676 -306.30676 -7.7024033 -8.9130561 -6.4203724 -7.7737814 -306.30676 0 106600 -306.30678 -306.30678 -0.7018703 -0.7346156 -0.57713274 -0.79386255 -306.30678 0 106700 -306.30678 -306.30678 -0.67055403 -0.6608255 -0.90268916 -0.44814743 -306.30678 0 106800 -306.30678 -306.30678 0.11675698 0.1151701 0.10785844 0.12724241 -306.30678 0 106900 -306.30678 -306.30678 -0.096052453 -0.10349795 -0.10340612 -0.081253286 -306.30678 0 107000 -306.30678 -306.30678 0.0072067874 0.0093299954 0.0055887817 0.0067015851 -306.30678 0 107100 -306.30678 -306.30678 -6.5502149e-05 -4.8083119e-05 -0.00010405561 -4.4367722e-05 -306.30678 0 107200 -306.30678 -306.30678 -1.2388368e-05 -1.3003882e-05 -1.9269958e-05 -4.8912653e-06 -306.30678 0 107234 -306.30678 -306.30678 -1.2344286e-07 -1.3128089e-07 1.5490783e-09 -2.4059676e-07 -306.30678 0 Loop time of 0.864076 on 1 procs for 863 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 = -306.304301314 -306.306777178 -306.306777178 Force two-norm initial, final = 0.560042 3.27575e-10 Force max component initial, final = 0.510233 2.85493e-10 Final line search alpha, max atom move = 1 2.85493e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72809 | 0.72809 | 0.72809 | 0.0 | 84.26 Neigh | 0.03085 | 0.03085 | 0.03085 | 0.0 | 3.57 Comm | 0.025676 | 0.025676 | 0.025676 | 0.0 | 2.97 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.10 Other | | 0.07835 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 107234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107234 -306.3147 -306.3147 -269.29274 -175.39351 -97.967448 -534.51728 -306.3147 0 107300 -306.3184 -306.3184 -18.97933 -25.758453 -9.4793366 -21.700199 -306.3184 0 107400 -306.31859 -306.31859 -1.0070843 2.89805 -9.4595583 3.5402554 -306.31859 0 107500 -306.3186 -306.3186 0.066686856 0.91625619 -1.1713497 0.4551541 -306.3186 0 107600 -306.3186 -306.3186 -0.0045849736 -0.052814252 -0.086030522 0.12508985 -306.3186 0 107700 -306.3186 -306.3186 0.0004331608 0.0008286463 0.00090440454 -0.00043356844 -306.3186 0 107715 -306.3186 -306.3186 -3.8105672e-05 0.0010026512 0.00022475148 -0.0013417197 -306.3186 0 Loop time of 0.635317 on 1 procs for 481 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.314701811 -306.318597522 -306.318597522 Force two-norm initial, final = 0.698995 2.0124e-06 Force max component initial, final = 0.63399 1.59147e-06 Final line search alpha, max atom move = 1 1.59147e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49491 | 0.49491 | 0.49491 | 0.0 | 77.90 Neigh | 0.041836 | 0.041836 | 0.041836 | 0.0 | 6.59 Comm | 0.044422 | 0.044422 | 0.044422 | 0.0 | 6.99 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.05355 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 107715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107715 -306.33386 -306.33386 -310.53457 -185.61174 -123.97928 -622.01268 -306.33386 0 107800 -306.33912 -306.33912 29.820738 42.165617 23.689154 23.607442 -306.33912 0 107900 -306.33929 -306.33929 -3.023287 -10.312812 -0.7157415 1.9586926 -306.33929 0 108000 -306.3393 -306.3393 1.432985 -1.472065 2.5073341 3.263686 -306.3393 0 108100 -306.3393 -306.3393 0.028245791 0.58735815 -0.30137819 -0.20124259 -306.3393 0 108200 -306.3393 -306.3393 0.16478187 0.041829985 0.32394009 0.12857553 -306.3393 0 108300 -306.3393 -306.3393 0.21045227 0.1758972 0.15245603 0.30300359 -306.3393 0 108400 -306.3393 -306.3393 0.11453619 0.24973063 0.098267914 -0.0043899822 -306.3393 0 108500 -306.3393 -306.3393 0.0012741577 0.0049999452 -0.03038715 0.029209677 -306.3393 0 108600 -306.3393 -306.3393 5.6840862e-06 0.0002237433 -5.5249758e-06 -0.00020116607 -306.3393 0 108663 -306.3393 -306.3393 -1.7030689e-06 -4.0983133e-06 -1.3888933e-06 3.7799987e-07 -306.3393 0 Loop time of 1.09928 on 1 procs for 948 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 = -306.333863905 -306.339297564 -306.339297564 Force two-norm initial, final = 0.81005 1.53798e-08 Force max component initial, final = 0.737399 4.85597e-09 Final line search alpha, max atom move = 1 4.85597e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88937 | 0.88937 | 0.88937 | 0.0 | 80.90 Neigh | 0.069803 | 0.069803 | 0.069803 | 0.0 | 6.35 Comm | 0.028807 | 0.028807 | 0.028807 | 0.0 | 2.62 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.09 Other | | 0.1101 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 146 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 : 108663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108663 -306.36498 -306.36498 -334.1264 -174.23285 -142.91121 -685.23514 -306.36498 0 108700 -306.37134 -306.37134 -46.897886 -9.6491874 -42.738413 -88.306058 -306.37134 0 108800 -306.37181 -306.37181 0.90894482 5.3512991 -3.0014532 0.37698861 -306.37181 0 108900 -306.37183 -306.37183 0.72428693 0.80006651 0.17576398 1.1970303 -306.37183 0 109000 -306.37183 -306.37183 1.0626436 0.98717592 2.0875865 0.11316842 -306.37183 0 109100 -306.37183 -306.37183 0.062866863 0.064570993 0.053131459 0.070898135 -306.37183 0 109200 -306.37183 -306.37183 0.0016410013 0.0016245812 0.0027453281 0.00055309475 -306.37183 0 109300 -306.37183 -306.37183 6.6649933e-06 -2.6063235e-07 -4.0729514e-05 6.0985126e-05 -306.37183 0 109400 -306.37183 -306.37183 -4.6701981e-07 -5.3431112e-07 -6.4223876e-07 -2.2450955e-07 -306.37183 0 109500 -306.37183 -306.37183 4.8653755e-09 4.3102648e-09 1.3693938e-09 8.9164679e-09 -306.37183 0 109600 -306.37183 -306.37183 3.0141753e-09 2.1242526e-09 4.3245125e-09 2.5937609e-09 -306.37183 0 109611 -306.37183 -306.37183 -2.9785619e-09 -7.1045603e-10 -9.9217738e-10 -7.2330524e-09 -306.37183 0 Loop time of 0.955052 on 1 procs for 948 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 = -306.364984362 -306.371832369 -306.371832369 Force two-norm initial, final = 0.886841 9.85826e-12 Force max component initial, final = 0.811886 8.57067e-12 Final line search alpha, max atom move = 1 8.57067e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79114 | 0.79114 | 0.79114 | 0.0 | 82.84 Neigh | 0.046544 | 0.046544 | 0.046544 | 0.0 | 4.87 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 2.73 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.09 Other | | 0.09019 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 109611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109611 -306.4096 -306.4096 -349.64919 -164.87243 -154.61891 -729.45623 -306.4096 0 109700 -306.4174 -306.4174 -2.3890161 6.6805612 -9.4661698 -4.3814397 -306.4174 0 109800 -306.41766 -306.41766 0.65475551 0.28761583 1.0751415 0.60150917 -306.41766 0 109900 -306.41766 -306.41766 -0.22094942 -0.42322763 -0.24761062 0.0079900058 -306.41766 0 110000 -306.41766 -306.41766 -0.035967944 -0.0027911018 0.11004871 -0.21516144 -306.41766 0 110100 -306.41766 -306.41766 -9.8519363e-05 -0.0097608795 0.0025852062 0.0068801153 -306.41766 0 110200 -306.41766 -306.41766 -0.0025025024 0.032253903 -0.011799925 -0.027961486 -306.41766 0 110300 -306.41766 -306.41766 0.00013566292 -0.0032547732 0.00049046054 0.0031713014 -306.41766 0 110400 -306.41766 -306.41766 -0.00023849227 -0.00026706265 -0.00025144235 -0.00019697181 -306.41766 0 110500 -306.41766 -306.41766 -2.7803647e-08 -2.1560861e-08 -2.2992778e-08 -3.8857301e-08 -306.41766 0 110600 -306.41766 -306.41766 -2.4315099e-08 -7.1960411e-08 -2.2848677e-08 2.1863792e-08 -306.41766 0 110658 -306.41766 -306.41766 -9.4862214e-09 -2.4090369e-08 -3.6766185e-09 -6.916768e-10 -306.41766 0 Loop time of 1.00892 on 1 procs for 1047 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 = -306.40960123 -306.417664031 -306.417664031 Force two-norm initial, final = 0.941912 2.937e-11 Force max component initial, final = 0.863768 2.85077e-11 Final line search alpha, max atom move = 1 2.85077e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84222 | 0.84222 | 0.84222 | 0.0 | 83.48 Neigh | 0.043095 | 0.043095 | 0.043095 | 0.0 | 4.27 Comm | 0.043394 | 0.043394 | 0.043394 | 0.0 | 4.30 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.09 Other | | 0.07907 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 109 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 : 110658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110658 -306.46723 -306.46723 -361.09629 -163.29938 -161.27221 -758.71728 -306.46723 0 110700 -306.47574 -306.47574 -10.847243 24.208448 -17.586392 -39.163785 -306.47574 0 110800 -306.47611 -306.47611 34.760849 23.371462 47.234198 33.676888 -306.47611 0 110900 -306.47616 -306.47616 0.45236196 0.90885413 -0.63818432 1.0864161 -306.47616 0 111000 -306.47616 -306.47616 -0.023111058 -0.053230502 -0.011391166 -0.0047115059 -306.47616 0 111100 -306.47616 -306.47616 0.001651895 0.0021137272 0.0010801018 0.0017618561 -306.47616 0 111200 -306.47616 -306.47616 -6.5946106e-06 -1.7034405e-05 -1.8343799e-05 1.5594373e-05 -306.47616 0 111300 -306.47616 -306.47616 -1.7164888e-07 -1.9195972e-07 -1.0137061e-07 -2.2161632e-07 -306.47616 0 111400 -306.47616 -306.47616 1.0829098e-09 7.4077409e-10 3.4073322e-09 -8.993768e-10 -306.47616 0 111407 -306.47616 -306.47616 -4.7330064e-09 -6.73132e-09 -4.2902386e-09 -3.1774607e-09 -306.47616 0 Loop time of 0.791832 on 1 procs for 749 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 = -306.467227204 -306.476161662 -306.476161662 Force two-norm initial, final = 0.979793 1.51219e-11 Force max component initial, final = 0.897885 7.96063e-12 Final line search alpha, max atom move = 1 7.96063e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63085 | 0.63085 | 0.63085 | 0.0 | 79.67 Neigh | 0.066916 | 0.066916 | 0.066916 | 0.0 | 8.45 Comm | 0.03446 | 0.03446 | 0.03446 | 0.0 | 4.35 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.09 Other | | 0.05875 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 124 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 : 111407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111407 -306.53514 -306.53514 -359.83277 -156.19762 -161.48376 -761.81692 -306.53514 0 111500 -306.5441 -306.5441 5.8657232 7.8612175 1.2159401 8.520012 -306.5441 0 111600 -306.54418 -306.54418 -6.4618544 -14.859668 -3.0945011 -1.4313944 -306.54418 0 111700 -306.54419 -306.54419 -1.4336465 -2.5442924 -1.4822625 -0.27438464 -306.54419 0 111800 -306.54419 -306.54419 -0.96537047 -0.61071777 -1.3739026 -0.91149102 -306.54419 0 111900 -306.54419 -306.54419 -0.076469247 -0.040464732 -0.067656708 -0.1212863 -306.54419 0 112000 -306.54419 -306.54419 -0.027125396 0.011627203 0.0039400519 -0.096943442 -306.54419 0 112100 -306.54419 -306.54419 -0.063989791 0.015169369 -0.10726313 -0.099875612 -306.54419 0 112200 -306.54419 -306.54419 -0.0013966754 -0.062502843 0.015086692 0.043226125 -306.54419 0 112300 -306.54419 -306.54419 -0.0037239669 1.9118164e-05 0.0038870098 -0.015078029 -306.54419 0 112400 -306.54419 -306.54419 -0.019279704 -0.014177581 -0.022076873 -0.021584658 -306.54419 0 112500 -306.54419 -306.54419 0.00022084257 -0.00048007242 -0.010347175 0.011489775 -306.54419 0 112600 -306.54419 -306.54419 -1.4138794e-06 1.1042424e-05 3.1340406e-05 -4.6624468e-05 -306.54419 0 112689 -306.54419 -306.54419 -1.3145233e-08 3.6212434e-08 -2.3026505e-08 -5.2621628e-08 -306.54419 0 Loop time of 1.57538 on 1 procs for 1282 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 = -306.53514078 -306.544185976 -306.544185976 Force two-norm initial, final = 0.982807 8.37103e-11 Force max component initial, final = 0.901031 6.2251e-11 Final line search alpha, max atom move = 1 6.2251e-11 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3064 | 1.3064 | 1.3064 | 0.0 | 82.93 Neigh | 0.083279 | 0.083279 | 0.083279 | 0.0 | 5.29 Comm | 0.035688 | 0.035688 | 0.035688 | 0.0 | 2.27 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.07 Other | | 0.1486 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 140 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 : 112689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112689 -306.60765 -306.60765 -339.55837 -143.85667 -151.82537 -722.99308 -306.60765 0 112700 -306.61406 -306.61406 121.76535 130.7166 133.28199 101.29748 -306.61406 0 112800 -306.61565 -306.61565 1.9350554 -3.2363477 8.3862655 0.65524844 -306.61565 0 112900 -306.61567 -306.61567 -0.0020128606 0.3217263 -0.013096597 -0.31466829 -306.61567 0 113000 -306.61568 -306.61568 0.27808439 0.065193612 0.45730162 0.31175793 -306.61568 0 113100 -306.61568 -306.61568 -0.0021337332 -0.059511834 0.108752 -0.055641365 -306.61568 0 113200 -306.61568 -306.61568 -0.00015140383 -0.00049420779 -0.0008702845 0.00091028082 -306.61568 0 113300 -306.61568 -306.61568 -0.00071904874 -0.0010576299 -0.0006636437 -0.00043587266 -306.61568 0 113400 -306.61568 -306.61568 4.0214921e-06 -7.8243013e-06 2.9309687e-06 1.6957809e-05 -306.61568 0 113406 -306.61568 -306.61568 1.7733849e-05 2.1434749e-05 1.3421532e-05 1.8345265e-05 -306.61568 0 Loop time of 1.08548 on 1 procs for 717 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.607653674 -306.61567598 -306.61567598 Force two-norm initial, final = 0.9315 4.05575e-08 Force max component initial, final = 0.854645 2.53209e-08 Final line search alpha, max atom move = 1 2.53209e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84888 | 0.84888 | 0.84888 | 0.0 | 78.20 Neigh | 0.10901 | 0.10901 | 0.10901 | 0.0 | 10.04 Comm | 0.038586 | 0.038586 | 0.038586 | 0.0 | 3.55 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.08811 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 144 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113406 -306.67612 -306.67612 -295.42067 -128.60546 -129.24036 -628.41619 -306.67612 0 113500 -306.68196 -306.68196 1.8040232 9.3101459 -10.540959 6.6428828 -306.68196 0 113600 -306.68201 -306.68201 -0.3305569 -0.31982337 -0.33668884 -0.3351585 -306.68201 0 113700 -306.68201 -306.68201 -0.1525968 0.076132717 -0.50593795 -0.027985171 -306.68201 0 113800 -306.68201 -306.68201 0.033117782 -0.02527758 0.12782618 -0.0031952527 -306.68201 0 113900 -306.68201 -306.68201 -0.10210747 -0.18314249 -0.067845263 -0.055334669 -306.68201 0 114000 -306.68201 -306.68201 -0.096209504 -0.095144385 -0.069031983 -0.12445214 -306.68201 0 114100 -306.68201 -306.68201 0.015528633 -0.026236786 0.050827137 0.021995549 -306.68201 0 114200 -306.68201 -306.68201 -4.9263393e-05 -0.00023757938 -0.00039746438 0.00048725358 -306.68201 0 114300 -306.68201 -306.68201 -9.6719278e-07 -0.00021385064 0.00037370225 -0.00016275319 -306.68201 0 114400 -306.68201 -306.68201 9.6874275e-07 4.5924599e-06 -2.5073636e-05 2.3387404e-05 -306.68201 0 114414 -306.68201 -306.68201 1.546197e-06 4.5743731e-06 3.2732424e-07 -2.6310633e-07 -306.68201 0 Loop time of 1.30703 on 1 procs for 1008 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 = -306.676119495 -306.68200871 -306.68200871 Force two-norm initial, final = 0.809536 7.16175e-09 Force max component initial, final = 0.742484 5.40159e-09 Final line search alpha, max atom move = 1 5.40159e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0881 | 1.0881 | 1.0881 | 0.0 | 83.25 Neigh | 0.094228 | 0.094228 | 0.094228 | 0.0 | 7.21 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 2.11 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.08 Other | | 0.09574 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 114414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114414 -306.73064 -306.73064 -226.94859 -111.24375 -93.89057 -475.71144 -306.73064 0 114500 -306.73389 -306.73389 -1.2346396 -3.1207527 0.3237046 -0.90687077 -306.73389 0 114600 -306.73391 -306.73391 -0.21215296 -0.49454897 -0.37460054 0.23269062 -306.73391 0 114700 -306.73391 -306.73391 -0.11491569 -0.049626894 -0.15183714 -0.14328303 -306.73391 0 114800 -306.73391 -306.73391 1.0302112 1.3879492 0.73001838 0.97266608 -306.73391 0 114900 -306.73391 -306.73391 -0.12854844 -0.0817564 -0.19834917 -0.10553976 -306.73391 0 115000 -306.73391 -306.73391 -0.10363106 -0.15391055 -0.048370067 -0.10861257 -306.73391 0 115100 -306.73391 -306.73391 -0.084830055 -0.066316316 -0.11013724 -0.078036606 -306.73391 0 115200 -306.73391 -306.73391 0.0021025574 0.0078477531 0.0033591466 -0.0048992274 -306.73391 0 115300 -306.73391 -306.73391 2.0185321e-05 1.9107533e-05 1.5549237e-05 2.5899192e-05 -306.73391 0 115400 -306.73391 -306.73391 2.0500115e-09 -4.1591515e-09 -8.1892583e-09 1.8498444e-08 -306.73391 0 115432 -306.73391 -306.73391 -3.9989738e-09 -1.3716894e-08 -5.4607017e-09 7.1806739e-09 -306.73391 0 Loop time of 0.879162 on 1 procs for 1018 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 = -306.730637865 -306.733909898 -306.733909898 Force two-norm initial, final = 0.615035 2.25563e-11 Force max component initial, final = 0.561836 1.61936e-11 Final line search alpha, max atom move = 1 1.61936e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73221 | 0.73221 | 0.73221 | 0.0 | 83.28 Neigh | 0.046504 | 0.046504 | 0.046504 | 0.0 | 5.29 Comm | 0.025498 | 0.025498 | 0.025498 | 0.0 | 2.90 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.11 Other | | 0.07383 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 115432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115432 -306.76329 -306.76329 -141.30315 -90.582819 -52.426097 -280.90054 -306.76329 0 115500 -306.76438 -306.76438 18.234574 14.978125 26.917999 12.807597 -306.76438 0 115600 -306.76441 -306.76441 -0.065874781 0.12973149 -0.33416322 0.0068073842 -306.76441 0 115700 -306.76441 -306.76441 -0.32942053 -0.4258707 -0.30206591 -0.26032497 -306.76441 0 115800 -306.76441 -306.76441 -0.034568944 0.18003821 -0.069913632 -0.21383142 -306.76441 0 115900 -306.76441 -306.76441 0.0060018354 0.017690551 -0.044947602 0.045262557 -306.76441 0 116000 -306.76441 -306.76441 0.029154723 0.035772419 0.025706849 0.025984903 -306.76441 0 116100 -306.76441 -306.76441 8.0798382e-05 0.00049170884 4.1762214e-05 -0.0002910759 -306.76441 0 116200 -306.76441 -306.76441 -9.4848405e-08 -3.1157234e-07 1.965296e-07 -1.6950247e-07 -306.76441 0 116300 -306.76441 -306.76441 -2.0128752e-09 -8.8219978e-09 4.1869356e-09 -1.4035636e-09 -306.76441 0 116365 -306.76441 -306.76441 -1.5607135e-08 -1.1169162e-08 -1.2489012e-08 -2.3163232e-08 -306.76441 0 Loop time of 0.974174 on 1 procs for 933 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 = -306.76328579 -306.764410617 -306.764410617 Force two-norm initial, final = 0.370002 3.39431e-11 Force max component initial, final = 0.331658 2.73515e-11 Final line search alpha, max atom move = 1 2.73515e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8441 | 0.8441 | 0.8441 | 0.0 | 86.65 Neigh | 0.023562 | 0.023562 | 0.023562 | 0.0 | 2.42 Comm | 0.023218 | 0.023218 | 0.023218 | 0.0 | 2.38 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.09 Other | | 0.08221 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 116365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116365 -306.77113 -306.77113 -47.293839 -57.919645 -12.216335 -71.745536 -306.77113 0 116400 -306.77123 -306.77123 2.6053975 2.468637 3.9239449 1.4236107 -306.77123 0 116500 -306.77124 -306.77124 -0.63973427 -0.49977576 0.46369906 -1.8831261 -306.77124 0 116600 -306.77124 -306.77124 -0.64886118 -1.1253093 0.11088231 -0.93215651 -306.77124 0 116700 -306.77124 -306.77124 -0.097944053 -0.19312803 -0.064420033 -0.036284101 -306.77124 0 116800 -306.77124 -306.77124 0.0049084898 -0.016753749 0.018563323 0.012915896 -306.77124 0 116849 -306.77124 -306.77124 -0.00086835418 -0.0019152317 -0.00044397014 -0.00024586074 -306.77124 0 Loop time of 0.461384 on 1 procs for 484 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.771129432 -306.771237598 -306.771237598 Force two-norm initial, final = 0.114749 6.61396e-06 Force max component initial, final = 0.0846946 2.26086e-06 Final line search alpha, max atom move = 1 2.26086e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40944 | 0.40944 | 0.40944 | 0.0 | 88.74 Neigh | 0.0058818 | 0.0058818 | 0.0058818 | 0.0 | 1.27 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 2.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.09 Other | | 0.0345 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116849 -306.7528 -306.7528 90.100682 24.729497 70.094088 175.47846 -306.7528 0 116900 -306.75317 -306.75317 -3.8782122 2.3603969 -10.215543 -3.7794908 -306.75317 0 117000 -306.75319 -306.75319 0.60918253 0.70190101 1.4574416 -0.33179505 -306.75319 0 117100 -306.75319 -306.75319 0.4498147 0.80225753 0.28511052 0.26207606 -306.75319 0 117200 -306.75319 -306.75319 0.31362172 0.25028811 0.22211437 0.46846267 -306.75319 0 117300 -306.75319 -306.75319 0.0013852043 -0.0005273747 -0.0005001719 0.0051831596 -306.75319 0 117400 -306.75319 -306.75319 -0.00010350334 -0.00022949745 -0.00015949611 7.8483521e-05 -306.75319 0 117500 -306.75319 -306.75319 -2.6255529e-06 5.8810341e-06 -2.4479642e-06 -1.1309729e-05 -306.75319 0 117600 -306.75319 -306.75319 3.3533707e-09 -5.8801101e-08 -1.5279515e-07 2.2165636e-07 -306.75319 0 117700 -306.75319 -306.75319 8.3827382e-09 8.6966937e-09 5.9498814e-09 1.0501639e-08 -306.75319 0 117741 -306.75319 -306.75319 -4.7578058e-09 -3.3653348e-09 -5.8525936e-09 -5.0554889e-09 -306.75319 0 Loop time of 1.15657 on 1 procs for 892 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.752797665 -306.753189355 -306.753189355 Force two-norm initial, final = 0.234146 1.09906e-11 Force max component initial, final = 0.207138 6.9092e-12 Final line search alpha, max atom move = 1 6.9092e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 86.69 Neigh | 0.023451 | 0.023451 | 0.023451 | 0.0 | 2.03 Comm | 0.033562 | 0.033562 | 0.033562 | 0.0 | 2.90 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.07 Other | | 0.09591 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 117741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117741 -306.73631 -306.73631 57.30551 24.761924 -1.8739622 149.02857 -306.73631 0 117800 -306.73663 -306.73663 -5.2512905 -1.1131328 -3.7000926 -10.940646 -306.73663 0 117900 -306.73665 -306.73665 -0.63436117 -0.71765224 -0.40162773 -0.78380355 -306.73665 0 118000 -306.73665 -306.73665 -0.53136312 -0.52241563 -0.3195846 -0.75208914 -306.73665 0 118100 -306.73665 -306.73665 -0.15431264 -0.16064594 -0.13416228 -0.1681297 -306.73665 0 118200 -306.73665 -306.73665 -0.0063987561 -0.058629764 -0.066523717 0.10595721 -306.73665 0 118300 -306.73665 -306.73665 0.002193662 0.0016204954 0.0045535719 0.00040691864 -306.73665 0 118330 -306.73665 -306.73665 0.00061937268 0.00042066316 0.00070716895 0.00073028592 -306.73665 0 Loop time of 0.647016 on 1 procs for 589 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 = -306.736308646 -306.736648016 -306.736648016 Force two-norm initial, final = 0.188471 1.40957e-06 Force max component initial, final = 0.175935 8.62055e-07 Final line search alpha, max atom move = 1 8.62055e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56681 | 0.56681 | 0.56681 | 0.0 | 87.60 Neigh | 0.020663 | 0.020663 | 0.020663 | 0.0 | 3.19 Comm | 0.015511 | 0.015511 | 0.015511 | 0.0 | 2.40 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.08 Other | | 0.04338 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118330 -306.70396 -306.70396 169.56371 164.12708 25.954887 318.60916 -306.70396 0 118400 -306.7052 -306.7052 -36.074478 -30.304671 -30.990729 -46.928034 -306.7052 0 118500 -306.70524 -306.70524 -1.2885509 0.023565818 -1.7008734 -2.1883449 -306.70524 0 118600 -306.70524 -306.70524 -0.37275419 -0.44023583 -0.0042497328 -0.67377702 -306.70524 0 118700 -306.70524 -306.70524 0.81999694 0.72691804 0.74307163 0.99000116 -306.70524 0 118800 -306.70524 -306.70524 -0.0041915293 -0.052295742 -0.02227589 0.061997044 -306.70524 0 118900 -306.70524 -306.70524 0.010582199 -0.086955151 0.0233958 0.095305947 -306.70524 0 119000 -306.70524 -306.70524 0.013761936 0.015874693 0.020835895 0.0045752199 -306.70524 0 119097 -306.70524 -306.70524 -0.00055061732 0.046922409 0.0024117782 -0.050986039 -306.70524 0 Loop time of 0.808053 on 1 procs for 767 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 = -306.703960502 -306.705242245 -306.705242245 Force two-norm initial, final = 0.440029 8.2565e-05 Force max component initial, final = 0.376159 6.01907e-05 Final line search alpha, max atom move = 1 6.01907e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67715 | 0.67715 | 0.67715 | 0.0 | 83.80 Neigh | 0.031222 | 0.031222 | 0.031222 | 0.0 | 3.86 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 4.26 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.06432 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 119097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119097 -306.66265 -306.66265 251.91316 286.63591 40.944531 428.15905 -306.66265 0 119100 -306.66285 -306.66285 186.92009 183.38495 192.45914 184.91619 -306.66285 0 119200 -306.66483 -306.66483 0.3231215 -0.48850456 4.0839555 -2.6260864 -306.66483 0 119300 -306.66484 -306.66484 -0.55492473 -0.69618747 -0.2765763 -0.69201043 -306.66484 0 119400 -306.66485 -306.66485 -0.76601779 -0.11428473 -1.7208066 -0.46296207 -306.66485 0 119500 -306.66485 -306.66485 0.013048232 0.44465979 -0.19241629 -0.2130988 -306.66485 0 119600 -306.66485 -306.66485 0.0026566328 0.0022706367 0.0029829125 0.0027163491 -306.66485 0 119692 -306.66485 -306.66485 0.00014713464 -0.0005062489 0.0013205108 -0.000372858 -306.66485 0 Loop time of 0.618545 on 1 procs for 595 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 = -306.662645302 -306.664845456 -306.664845456 Force two-norm initial, final = 0.628678 1.75902e-06 Force max component initial, final = 0.5056 1.56022e-06 Final line search alpha, max atom move = 1 1.56022e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53025 | 0.53025 | 0.53025 | 0.0 | 85.72 Neigh | 0.027472 | 0.027472 | 0.027472 | 0.0 | 4.44 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 2.55 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.04442 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 119692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119692 -306.61824 -306.61824 292.1398 354.8036 47.682684 473.93312 -306.61824 0 119700 -306.61998 -306.61998 -76.757135 -136.44898 22.608626 -116.43105 -306.61998 0 119800 -306.62083 -306.62083 -0.18351259 -1.0519678 -1.1218287 1.6232588 -306.62083 0 119900 -306.62085 -306.62085 -0.30223235 0.0084746726 -0.50204403 -0.41312768 -306.62085 0 120000 -306.62085 -306.62085 -0.078256371 -0.41437412 0.20562883 -0.026023826 -306.62085 0 120100 -306.62085 -306.62085 -0.13141062 -0.17428564 0.14242753 -0.36237374 -306.62085 0 120200 -306.62085 -306.62085 -0.25813185 -0.28567314 -0.15142809 -0.33729433 -306.62085 0 120300 -306.62085 -306.62085 -0.12018771 -0.087919533 -0.20798217 -0.064661427 -306.62085 0 120400 -306.62085 -306.62085 -0.10073662 -0.032642362 -0.37616544 0.10659794 -306.62085 0 120500 -306.62085 -306.62085 0.014310721 -0.0045213547 0.0070752969 0.040378219 -306.62085 0 120600 -306.62085 -306.62085 -0.00014641017 6.6652194e-06 0.00016765292 -0.00061354865 -306.62085 0 120700 -306.62085 -306.62085 8.7199938e-06 2.9558767e-06 1.4701744e-06 2.173393e-05 -306.62085 0 120800 -306.62085 -306.62085 2.5566655e-09 -4.207032e-08 5.6506247e-08 -6.7659302e-09 -306.62085 0 120805 -306.62085 -306.62085 6.2957993e-08 1.1357832e-08 2.101336e-07 -3.2617459e-08 -306.62085 0 Loop time of 1.02054 on 1 procs for 1113 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 = -306.618240624 -306.620849824 -306.620849824 Force two-norm initial, final = 0.719629 3.62657e-10 Force max component initial, final = 0.559825 2.4838e-10 Final line search alpha, max atom move = 1 2.4838e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87528 | 0.87528 | 0.87528 | 0.0 | 85.77 Neigh | 0.032372 | 0.032372 | 0.032372 | 0.0 | 3.17 Comm | 0.028636 | 0.028636 | 0.028636 | 0.0 | 2.81 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.10 Other | | 0.08304 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 120805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120805 -306.57515 -306.57515 291.89664 362.52969 45.721142 467.43909 -306.57515 0 120900 -306.57758 -306.57758 5.1623124 7.9914071 9.5490237 -2.0534938 -306.57758 0 121000 -306.57759 -306.57759 5.0179942 1.5612188 6.4661932 7.0265708 -306.57759 0 121100 -306.57759 -306.57759 -0.10367922 0.029957536 -0.084123454 -0.25687174 -306.57759 0 121200 -306.57759 -306.57759 -0.040165838 -0.27973784 0.18941864 -0.030178315 -306.57759 0 121300 -306.57759 -306.57759 -0.0083245633 -0.015582441 0.064075273 -0.073466522 -306.57759 0 121400 -306.57759 -306.57759 -0.011837826 -0.012588761 -0.010816514 -0.012108204 -306.57759 0 121500 -306.57759 -306.57759 -0.00098822876 -0.015768556 0.0063657766 0.0064380935 -306.57759 0 121600 -306.57759 -306.57759 1.0711188e-05 -4.1522803e-05 2.2708626e-05 5.0947743e-05 -306.57759 0 121628 -306.57759 -306.57759 1.1932067e-06 3.0888392e-07 1.6035203e-06 1.6672159e-06 -306.57759 0 Loop time of 1.05526 on 1 procs for 823 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 = -306.575153619 -306.57759309 -306.57759309 Force two-norm initial, final = 0.716694 9.67279e-09 Force max component initial, final = 0.552355 2.15594e-09 Final line search alpha, max atom move = 1 2.15594e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86032 | 0.86032 | 0.86032 | 0.0 | 81.53 Neigh | 0.031371 | 0.031371 | 0.031371 | 0.0 | 2.97 Comm | 0.04962 | 0.04962 | 0.04962 | 0.0 | 4.70 Output | 0.016355 | 0.016355 | 0.016355 | 0.0 | 1.55 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.09686 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 121628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121628 -306.53635 -306.53635 262.4372 318.97981 38.359055 429.97273 -306.53635 0 121700 -306.53817 -306.53817 -14.909653 -3.8914525 -23.955165 -16.882342 -306.53817 0 121800 -306.53826 -306.53826 -0.27099058 -0.28151974 -0.34558377 -0.18586824 -306.53826 0 121900 -306.53826 -306.53826 -0.48859604 -0.42726372 -0.040914714 -0.99760968 -306.53826 0 122000 -306.53826 -306.53826 0.12268475 0.12521334 0.12411657 0.11872434 -306.53826 0 122100 -306.53826 -306.53826 -0.12111857 -0.13978031 -0.099766751 -0.12380863 -306.53826 0 122200 -306.53826 -306.53826 0.00066290713 -0.0070306796 0.013503306 -0.0044839048 -306.53826 0 122300 -306.53826 -306.53826 0.0037426456 0.00055029747 0.007166575 0.0035110643 -306.53826 0 122325 -306.53826 -306.53826 -0.018367732 -0.013289335 -0.026673242 -0.015140618 -306.53826 0 Loop time of 0.913526 on 1 procs for 697 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 = -306.536346355 -306.538260081 -306.538260081 Force two-norm initial, final = 0.646261 4.1086e-05 Force max component initial, final = 0.508276 3.15508e-05 Final line search alpha, max atom move = 1 3.15508e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75076 | 0.75076 | 0.75076 | 0.0 | 82.18 Neigh | 0.047276 | 0.047276 | 0.047276 | 0.0 | 5.18 Comm | 0.020825 | 0.020825 | 0.020825 | 0.0 | 2.28 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.08 Other | | 0.09376 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 122325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122325 -306.50385 -306.50385 213.99322 236.61803 28.767029 376.5946 -306.50385 0 122400 -306.50505 -306.50505 -0.53089285 18.401285 -11.33948 -8.6544835 -306.50505 0 122500 -306.50513 -306.50513 -0.47334856 -0.57530103 -0.5737304 -0.27101425 -306.50513 0 122600 -306.50513 -306.50513 -0.67067018 -0.74129653 -0.67262262 -0.59809139 -306.50513 0 122700 -306.50513 -306.50513 0.054326375 0.0542245 0.057555577 0.051199048 -306.50513 0 122800 -306.50513 -306.50513 -0.0043018321 -0.003703642 -0.0036976002 -0.005504254 -306.50513 0 122900 -306.50513 -306.50513 -0.00012613594 -8.9824917e-05 -0.00018507425 -0.00010350864 -306.50513 0 123000 -306.50513 -306.50513 -4.8641815e-07 -4.2407587e-07 -1.1502332e-06 1.1505466e-07 -306.50513 0 123100 -306.50513 -306.50513 -4.3257328e-08 -7.1206642e-08 -2.0897351e-08 -3.7667992e-08 -306.50513 0 123123 -306.50513 -306.50513 8.8256531e-10 4.2125089e-09 7.0231604e-10 -2.2671291e-09 -306.50513 0 Loop time of 1.05023 on 1 procs for 798 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 = -306.503847876 -306.505127915 -306.505127915 Force two-norm initial, final = 0.534437 1.20979e-11 Force max component initial, final = 0.445338 4.98207e-12 Final line search alpha, max atom move = 1 4.98207e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91407 | 0.91407 | 0.91407 | 0.0 | 87.04 Neigh | 0.036272 | 0.036272 | 0.036272 | 0.0 | 3.45 Comm | 0.028123 | 0.028123 | 0.028123 | 0.0 | 2.68 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.09 Other | | 0.07065 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123123 -306.47897 -306.47897 149.49266 123.22061 18.055345 307.20203 -306.47897 0 123200 -306.47961 -306.47961 -19.070888 -13.319125 -19.650873 -24.242665 -306.47961 0 123300 -306.47966 -306.47966 -0.099604188 0.1827951 -0.22627676 -0.2553309 -306.47966 0 123400 -306.47966 -306.47966 -0.04581048 -0.084974376 0.069076485 -0.12153355 -306.47966 0 123437 -306.47966 -306.47966 0.035748436 0.050229207 0.021859066 0.035157036 -306.47966 0 Loop time of 0.342026 on 1 procs for 314 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 = -306.478967844 -306.479655966 -306.479655966 Force two-norm initial, final = 0.395531 8.8228e-05 Force max component initial, final = 0.363394 5.94273e-05 Final line search alpha, max atom move = 1 5.94273e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27365 | 0.27365 | 0.27365 | 0.0 | 80.01 Neigh | 0.031029 | 0.031029 | 0.031029 | 0.0 | 9.07 Comm | 0.0101 | 0.0101 | 0.0101 | 0.0 | 2.95 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.09 Other | | 0.02689 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 123437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123437 -306.46206 -306.46206 65.42498 -19.31246 7.1367518 208.45065 -306.46206 0 123500 -306.4623 -306.4623 -0.91684584 -1.1023569 -1.9387411 0.29056047 -306.4623 0 123600 -306.46232 -306.46232 -0.25636757 -0.86031792 0.26599317 -0.17477798 -306.46232 0 123700 -306.46232 -306.46232 -0.25737964 -0.36662092 -0.25218302 -0.15333499 -306.46232 0 123800 -306.46232 -306.46232 0.0056308446 -0.10455768 0.40626824 -0.28481803 -306.46232 0 123900 -306.46232 -306.46232 0.00035890875 -0.01308266 0.030590195 -0.016430809 -306.46232 0 124000 -306.46232 -306.46232 -1.396472e-05 -0.00013721474 -5.5371673e-07 9.5874294e-05 -306.46232 0 124100 -306.46232 -306.46232 9.834928e-06 1.1166749e-05 8.533843e-06 9.8041915e-06 -306.46232 0 124200 -306.46232 -306.46232 3.2099448e-09 1.680223e-08 -1.4511888e-08 7.3394924e-09 -306.46232 0 124300 -306.46232 -306.46232 -3.2828833e-09 2.0039514e-09 -4.7328101e-09 -7.1197914e-09 -306.46232 0 124360 -306.46232 -306.46232 -3.0440906e-09 5.0483675e-10 -4.7319657e-09 -4.9051429e-09 -306.46232 0 Loop time of 1.00163 on 1 procs for 923 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 = -306.462062467 -306.462317786 -306.462317786 Force two-norm initial, final = 0.249207 8.14961e-12 Force max component initial, final = 0.246638 5.80277e-12 Final line search alpha, max atom move = 1 5.80277e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82424 | 0.82424 | 0.82424 | 0.0 | 82.29 Neigh | 0.06571 | 0.06571 | 0.06571 | 0.0 | 6.56 Comm | 0.02646 | 0.02646 | 0.02646 | 0.0 | 2.64 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.09 Other | | 0.08409 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 124360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124360 -306.45265 -306.45265 -29.651898 -171.47381 -3.1983657 85.716478 -306.45265 0 124400 -306.45283 -306.45283 -3.5890322 -2.0332433 -7.5945919 -1.1392614 -306.45283 0 124500 -306.45283 -306.45283 3.3848798 5.264932 3.0581904 1.8315169 -306.45283 0 124600 -306.45283 -306.45283 0.036749142 0.041079823 0.033630617 0.035536986 -306.45283 0 124695 -306.45283 -306.45283 -0.00081242567 -0.0033232752 0.00096104626 -7.5048041e-05 -306.45283 0 Loop time of 0.336295 on 1 procs for 335 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 = -306.452650872 -306.452833646 -306.452833646 Force two-norm initial, final = 0.231445 1.30266e-05 Force max component initial, final = 0.202911 3.9334e-06 Final line search alpha, max atom move = 1 3.9334e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28716 | 0.28716 | 0.28716 | 0.0 | 85.39 Neigh | 0.00898 | 0.00898 | 0.00898 | 0.0 | 2.67 Comm | 0.0094981 | 0.0094981 | 0.0094981 | 0.0 | 2.82 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.11 Other | | 0.03022 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 124695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124695 -306.45028 -306.45028 -117.23707 -299.07425 -12.308742 -40.328211 -306.45028 0 124700 -306.45064 -306.45064 -35.070916 201.80031 -199.17205 -107.84101 -306.45064 0 124800 -306.45085 -306.45085 -2.3827299 -2.6951828 -2.1454669 -2.3075399 -306.45085 0 124900 -306.45085 -306.45085 -1.1594165 -1.0379439 -1.3118549 -1.1284509 -306.45085 0 125000 -306.45085 -306.45085 -1.0229141 -1.2978662 -0.66862168 -1.1022543 -306.45085 0 125100 -306.45085 -306.45085 -1.7173631 -1.6872949 -1.7143598 -1.7504346 -306.45085 0 125200 -306.45085 -306.45085 -0.040901116 -0.080883703 0.012218247 -0.054037891 -306.45085 0 125300 -306.45085 -306.45085 -0.091694135 -0.065682129 -0.13802033 -0.071379948 -306.45085 0 125400 -306.45085 -306.45085 -0.07534943 -0.070583507 -0.077651901 -0.077812883 -306.45085 0 125500 -306.45085 -306.45085 -0.0042586209 0.0042921075 -0.0061526739 -0.010915296 -306.45085 0 125600 -306.45085 -306.45085 -4.334955e-06 -2.2287233e-06 1.6557605e-06 -1.2431902e-05 -306.45085 0 125700 -306.45085 -306.45085 -7.7211264e-06 -8.6449861e-06 -7.6707277e-06 -6.8476655e-06 -306.45085 0 125800 -306.45085 -306.45085 4.0616449e-09 -8.5964775e-09 -1.0078799e-08 3.0860212e-08 -306.45085 0 125858 -306.45085 -306.45085 5.3486678e-08 5.3151803e-08 5.0862403e-08 5.644583e-08 -306.45085 0 Loop time of 1.2275 on 1 procs for 1163 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 = -306.450282215 -306.450851632 -306.450851632 Force two-norm initial, final = 0.36589 1.10282e-10 Force max component initial, final = 0.353889 6.67764e-11 Final line search alpha, max atom move = 1 6.67764e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0694 | 1.0694 | 1.0694 | 0.0 | 87.12 Neigh | 0.007776 | 0.007776 | 0.007776 | 0.0 | 0.63 Comm | 0.031232 | 0.031232 | 0.031232 | 0.0 | 2.54 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.10 Other | | 0.1176 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125858 -306.45495 -306.45495 -183.26393 -375.09726 -19.919553 -154.77496 -306.45495 0 125900 -306.45613 -306.45613 8.3385802 -6.2194926 25.754417 5.4808161 -306.45613 0 126000 -306.45623 -306.45623 -0.165134 -0.10994071 -0.13353206 -0.25192923 -306.45623 0 126100 -306.45623 -306.45623 0.26352782 0.3316827 0.26080557 0.19809517 -306.45623 0 126200 -306.45623 -306.45623 0.02857179 -0.033391994 0.13157184 -0.012464472 -306.45623 0 126300 -306.45623 -306.45623 7.8026369e-05 0.0014668802 -0.00026948914 -0.00096331192 -306.45623 0 Loop time of 0.441611 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 = -306.454948036 -306.456232366 -306.456232366 Force two-norm initial, final = 0.492116 3.6926e-06 Force max component initial, final = 0.443753 1.7355e-06 Final line search alpha, max atom move = 1 1.7355e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37445 | 0.37445 | 0.37445 | 0.0 | 84.79 Neigh | 0.014518 | 0.014518 | 0.014518 | 0.0 | 3.29 Comm | 0.012985 | 0.012985 | 0.012985 | 0.0 | 2.94 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.03913 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 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 : 126300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126300 -306.46654 -306.46654 -217.32807 -383.26748 -25.688485 -243.02825 -306.46654 0 126400 -306.46849 -306.46849 -1.815065 1.0276787 -6.151247 -0.32162675 -306.46849 0 126500 -306.46853 -306.46853 -3.7038246 -2.0852353 -3.4595026 -5.566736 -306.46853 0 126600 -306.46853 -306.46853 0.44572682 0.6075402 -0.31440027 1.0440405 -306.46853 0 126700 -306.46853 -306.46853 -2.0972192 -1.9124794 -2.07017 -2.3090083 -306.46853 0 126800 -306.46853 -306.46853 -0.12087138 -0.062278642 -0.20048997 -0.099845525 -306.46853 0 126900 -306.46853 -306.46853 -0.062333193 -0.00053628798 -0.152608 -0.03385529 -306.46853 0 127000 -306.46853 -306.46853 -0.2231338 -0.098224916 -0.3519606 -0.21921587 -306.46853 0 127100 -306.46853 -306.46853 -0.0011543319 -0.00069538767 -0.0011145306 -0.0016530776 -306.46853 0 127200 -306.46853 -306.46853 1.7106939e-05 3.6284068e-05 1.2431578e-05 2.6051718e-06 -306.46853 0 127300 -306.46853 -306.46853 -3.7178362e-07 -3.8756414e-07 -4.9374861e-07 -2.3403811e-07 -306.46853 0 127367 -306.46853 -306.46853 2.483447e-07 6.7349671e-07 -2.8174506e-07 3.5328244e-07 -306.46853 0 Loop time of 1.01006 on 1 procs for 1067 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 = -306.466543629 -306.468532695 -306.468532695 Force two-norm initial, final = 0.551344 9.63202e-10 Force max component initial, final = 0.453259 7.96445e-10 Final line search alpha, max atom move = 1 7.96445e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87087 | 0.87087 | 0.87087 | 0.0 | 86.22 Neigh | 0.018167 | 0.018167 | 0.018167 | 0.0 | 1.80 Comm | 0.029193 | 0.029193 | 0.029193 | 0.0 | 2.89 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.10 Other | | 0.09059 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127367 -306.48376 -306.48376 -210.23766 -318.57317 -27.22759 -284.91223 -306.48376 0 127400 -306.4857 -306.4857 -2.729785 1.5959878 -10.139686 0.35434354 -306.4857 0 127500 -306.48594 -306.48594 -5.0198564 -4.9993636 -4.2650179 -5.7951878 -306.48594 0 127600 -306.48595 -306.48595 0.82039014 0.048594483 0.61083419 1.8017417 -306.48595 0 127700 -306.48595 -306.48595 -0.0040505405 0.40493523 -0.24712788 -0.16995897 -306.48595 0 127800 -306.48595 -306.48595 -0.0017892102 -0.030784211 0.01968815 0.0057284307 -306.48595 0 127900 -306.48595 -306.48595 0.00016231622 0.00013294237 0.00018566304 0.00016834324 -306.48595 0 128000 -306.48595 -306.48595 -6.9145364e-06 -5.5067112e-06 -8.0627922e-06 -7.1741059e-06 -306.48595 0 128100 -306.48595 -306.48595 2.3007085e-07 1.6707175e-07 7.0039309e-07 -1.772523e-07 -306.48595 0 128188 -306.48595 -306.48595 5.5199105e-08 7.3740442e-08 2.854572e-08 6.3311153e-08 -306.48595 0 Loop time of 0.968477 on 1 procs for 821 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 = -306.483756758 -306.485951111 -306.485951111 Force two-norm initial, final = 0.521157 1.23058e-10 Force max component initial, final = 0.376582 8.71517e-11 Final line search alpha, max atom move = 1 8.71517e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79264 | 0.79264 | 0.79264 | 0.0 | 81.84 Neigh | 0.060479 | 0.060479 | 0.060479 | 0.0 | 6.24 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 2.64 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08872 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128188 -306.5028 -306.5028 -159.05997 -193.73343 -23.628759 -259.81772 -306.5028 0 128200 -306.50385 -306.50385 -17.647215 -1.5342952 -40.36438 -11.04297 -306.50385 0 128300 -306.50438 -306.50438 0.27949626 4.3263283 -5.6170903 2.1292508 -306.50438 0 128400 -306.5044 -306.5044 -0.29722247 -0.14481248 0.1871599 -0.93401482 -306.5044 0 128500 -306.5044 -306.5044 -0.0018122684 0.0004641033 -0.0074208197 0.0015199113 -306.5044 0 128600 -306.5044 -306.5044 -0.0034418164 -0.0031234548 -0.0039689064 -0.0032330879 -306.5044 0 128700 -306.5044 -306.5044 -1.1840684e-05 -2.732244e-05 1.6896781e-05 -2.5096393e-05 -306.5044 0 128800 -306.5044 -306.5044 -7.1526555e-09 -8.5414093e-08 4.7788667e-08 1.616746e-08 -306.5044 0 128900 -306.5044 -306.5044 2.9733546e-08 4.4418678e-08 1.3489109e-08 3.1292851e-08 -306.5044 0 128953 -306.5044 -306.5044 -2.1814556e-09 -9.6353657e-09 1.4936125e-08 -1.1845126e-08 -306.5044 0 Loop time of 0.750161 on 1 procs for 765 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 = -306.502797515 -306.504398324 -306.504398324 Force two-norm initial, final = 0.39794 2.56645e-11 Force max component initial, final = 0.306986 1.76373e-11 Final line search alpha, max atom move = 1 1.76373e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64392 | 0.64392 | 0.64392 | 0.0 | 85.84 Neigh | 0.014653 | 0.014653 | 0.014653 | 0.0 | 1.95 Comm | 0.022486 | 0.022486 | 0.022486 | 0.0 | 3.00 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.10 Other | | 0.06814 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128953 -306.51719 -306.51719 -71.988017 -47.045537 -10.797667 -158.12085 -306.51719 0 129000 -306.51768 -306.51768 11.68578 38.764857 -6.2750638 2.5675481 -306.51768 0 129100 -306.51776 -306.51776 -7.7671893 -7.5091447 -8.2866502 -7.5057729 -306.51776 0 129200 -306.51776 -306.51776 0.071976164 -0.016592115 0.16314158 0.069379026 -306.51776 0 129300 -306.51776 -306.51776 0.25358269 0.27408783 0.27394475 0.21271549 -306.51776 0 129400 -306.51776 -306.51776 -0.02423683 -0.023430278 -0.021046351 -0.028233863 -306.51776 0 129500 -306.51776 -306.51776 -0.00051462164 0.0019192286 -0.0056200736 0.0021569801 -306.51776 0 129600 -306.51776 -306.51776 4.3124514e-06 -5.3827111e-05 -3.750454e-05 0.000104269 -306.51776 0 129700 -306.51776 -306.51776 -1.895941e-07 -2.1273204e-07 -1.7428837e-07 -1.8176188e-07 -306.51776 0 129800 -306.51776 -306.51776 -5.1764633e-08 2.0986039e-08 -1.4689211e-07 -2.938783e-08 -306.51776 0 129838 -306.51776 -306.51776 -2.2342052e-09 -5.3124235e-09 -1.6331346e-09 2.4294256e-10 -306.51776 0 Loop time of 0.893771 on 1 procs for 885 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 = -306.517192669 -306.517763009 -306.517763009 Force two-norm initial, final = 0.205123 1.31507e-11 Force max component initial, final = 0.186758 6.27322e-12 Final line search alpha, max atom move = 1 6.27322e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75381 | 0.75381 | 0.75381 | 0.0 | 84.34 Neigh | 0.026477 | 0.026477 | 0.026477 | 0.0 | 2.96 Comm | 0.024603 | 0.024603 | 0.024603 | 0.0 | 2.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.08781 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 129838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129838 -306.5196 -306.5196 28.99931 65.03418 14.647727 7.3160231 -306.5196 0 129900 -306.51964 -306.51964 1.7673686 1.4470714 2.5461628 1.3088716 -306.51964 0 130000 -306.51965 -306.51965 2.0494195 2.6446425 3.1806588 0.32295719 -306.51965 0 130100 -306.51965 -306.51965 0.50568697 0.5723807 0.36673764 0.57794257 -306.51965 0 130200 -306.51965 -306.51965 -0.46971034 -0.67588962 -0.52620221 -0.2070392 -306.51965 0 130300 -306.51965 -306.51965 1.2232998 1.8066806 1.1001585 0.76306046 -306.51965 0 130400 -306.51965 -306.51965 0.074592803 -0.005891055 0.14591371 0.083755753 -306.51965 0 130500 -306.51965 -306.51965 0.11001106 0.34030806 -0.12382558 0.11355068 -306.51965 0 130600 -306.51965 -306.51965 -0.0061787202 -0.014594253 -0.0025538691 -0.0013880387 -306.51965 0 130700 -306.51965 -306.51965 -0.0039918277 -0.0053711952 -0.0055485847 -0.0010557033 -306.51965 0 130800 -306.51965 -306.51965 4.2800347e-05 2.7002551e-05 3.8787746e-05 6.2610745e-05 -306.51965 0 130900 -306.51965 -306.51965 1.1933617e-07 -1.2475111e-05 -4.7558753e-06 1.7588995e-05 -306.51965 0 130993 -306.51965 -306.51965 7.6969524e-08 8.4206387e-08 6.8601987e-08 7.8100197e-08 -306.51965 0 Loop time of 1.1372 on 1 procs for 1155 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 = -306.519595313 -306.519650503 -306.519650503 Force two-norm initial, final = 0.0816198 1.68712e-10 Force max component initial, final = 0.0767984 9.94356e-11 Final line search alpha, max atom move = 1 9.94356e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98838 | 0.98838 | 0.98838 | 0.0 | 86.91 Neigh | 0.0057406 | 0.0057406 | 0.0057406 | 0.0 | 0.50 Comm | 0.03194 | 0.03194 | 0.03194 | 0.0 | 2.81 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.10 Other | | 0.1097 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 130993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130993 -306.50558 -306.50558 125.31269 124.7917 46.559254 204.58712 -306.50558 0 131000 -306.50603 -306.50603 -9.1127698 -16.075617 30.980423 -42.243116 -306.50603 0 131100 -306.50642 -306.50642 9.3869901 13.580019 9.7500207 4.8309309 -306.50642 0 131200 -306.50643 -306.50643 1.3772207 1.6055815 2.3041935 0.22188702 -306.50643 0 131300 -306.50644 -306.50644 1.8615997 1.0366258 1.2089746 3.3391986 -306.50644 0 131400 -306.50645 -306.50645 2.9696639 4.8853635 0.9663191 3.0573089 -306.50645 0 131500 -306.50645 -306.50645 0.48283197 1.0244376 0.51859536 -0.094537026 -306.50645 0 131600 -306.50645 -306.50645 0.74660073 0.6057291 1.4186283 0.21544476 -306.50645 0 131700 -306.50645 -306.50645 1.1531382 0.98848034 1.3866844 1.08425 -306.50645 0 131800 -306.50645 -306.50645 0.037196625 0.031072969 0.02166877 0.058848137 -306.50645 0 131900 -306.50645 -306.50645 9.2032939e-05 0.0025126673 0.00080493558 -0.003041504 -306.50645 0 132000 -306.50645 -306.50645 8.5811385e-06 6.4451543e-06 7.3973008e-06 1.190096e-05 -306.50645 0 132100 -306.50645 -306.50645 7.8020191e-06 9.6528854e-06 7.9585247e-06 5.7946472e-06 -306.50645 0 132200 -306.50645 -306.50645 7.2516291e-09 -3.1768849e-08 2.2377171e-08 3.1146565e-08 -306.50645 0 132291 -306.50645 -306.50645 9.1052188e-09 1.3821542e-08 1.2038156e-08 1.4559585e-09 -306.50645 0 Loop time of 1.29779 on 1 procs for 1298 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 = -306.505575384 -306.506451364 -306.506451364 Force two-norm initial, final = 0.299498 2.19408e-11 Force max component initial, final = 0.241605 1.63267e-11 Final line search alpha, max atom move = 1 1.63267e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 85.54 Neigh | 0.034898 | 0.034898 | 0.034898 | 0.0 | 2.69 Comm | 0.036539 | 0.036539 | 0.036539 | 0.0 | 2.82 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.10 Other | | 0.1147 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 132291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132291 -306.47678 -306.47678 208.18255 152.86884 80.817967 390.86086 -306.47678 0 132300 -306.4788 -306.4788 -49.677233 -29.825493 -74.139705 -45.066502 -306.4788 0 132400 -306.47976 -306.47976 11.206683 -15.73292 40.86998 8.4829904 -306.47976 0 132500 -306.47985 -306.47985 -0.17493564 -0.087320636 -0.09770023 -0.33978605 -306.47985 0 132600 -306.47985 -306.47985 -0.21202654 -1.1814354 0.7007014 -0.15534557 -306.47985 0 132700 -306.47985 -306.47985 -0.065501199 -0.094511143 -0.043860508 -0.058131945 -306.47985 0 132800 -306.47985 -306.47985 -0.00072553678 -0.00092243087 -0.001118585 -0.00013559453 -306.47985 0 132812 -306.47985 -306.47985 -0.0037118336 -0.00070434694 -0.0052887973 -0.0051423567 -306.47985 0 Loop time of 0.8324 on 1 procs for 521 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 = -306.476782701 -306.479852578 -306.479852578 Force two-norm initial, final = 0.527866 8.83241e-06 Force max component initial, final = 0.461703 6.25081e-06 Final line search alpha, max atom move = 1 6.25081e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60203 | 0.60203 | 0.60203 | 0.0 | 72.32 Neigh | 0.12417 | 0.12417 | 0.12417 | 0.0 | 14.92 Comm | 0.032254 | 0.032254 | 0.032254 | 0.0 | 3.87 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.07325 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132812 -306.44035 -306.44035 265.37682 161.00018 114.68593 520.44435 -306.44035 0 132900 -306.44582 -306.44582 22.380107 18.204245 11.146255 37.78982 -306.44582 0 133000 -306.44594 -306.44594 -1.1001404 -1.4006134 -1.045981 -0.85382689 -306.44594 0 133100 -306.44595 -306.44595 -0.23660645 0.31148613 -0.61852571 -0.40277977 -306.44595 0 133200 -306.44595 -306.44595 0.087347541 -0.19987009 0.20289353 0.25901919 -306.44595 0 133300 -306.44595 -306.44595 0.064621662 0.092923485 0.057516398 0.043425102 -306.44595 0 133400 -306.44595 -306.44595 0.020781944 0.04218976 0.012332136 0.0078239371 -306.44595 0 133500 -306.44595 -306.44595 0.020288083 0.015052222 0.026000533 0.019811493 -306.44595 0 133600 -306.44595 -306.44595 0.0004009538 0.00040824285 0.00027742087 0.00051719768 -306.44595 0 133609 -306.44595 -306.44595 0.0001681378 0.00016834952 0.00017189736 0.00016416652 -306.44595 0 Loop time of 0.892472 on 1 procs for 797 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 = -306.440351344 -306.445945733 -306.445945733 Force two-norm initial, final = 0.691477 3.61487e-07 Force max component initial, final = 0.615059 2.0328e-07 Final line search alpha, max atom move = 1 2.0328e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70754 | 0.70754 | 0.70754 | 0.0 | 79.28 Neigh | 0.059407 | 0.059407 | 0.059407 | 0.0 | 6.66 Comm | 0.026777 | 0.026777 | 0.026777 | 0.0 | 3.00 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.10 Other | | 0.09772 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 138 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 : 133609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133609 -306.40446 -306.40446 287.38694 154.93201 140.21345 567.01536 -306.40446 0 133700 -306.41122 -306.41122 27.146247 44.698939 7.0136412 29.726162 -306.41122 0 133800 -306.4115 -306.4115 2.0943592 4.7138117 6.019583 -4.450317 -306.4115 0 133900 -306.41151 -306.41151 1.1189047 0.32280906 1.7924592 1.2414459 -306.41151 0 134000 -306.41151 -306.41151 1.3360276 1.2994651 1.3615836 1.347034 -306.41151 0 134100 -306.41151 -306.41151 -0.071911826 0.064473347 -0.13542099 -0.14478783 -306.41151 0 134200 -306.41151 -306.41151 -0.00049430171 -0.012131041 0.021755597 -0.011107461 -306.41151 0 134267 -306.41151 -306.41151 -0.00060734296 -0.00055633205 -0.00062642936 -0.00063926747 -306.41151 0 Loop time of 1.1229 on 1 procs for 658 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 = -306.404460457 -306.411508857 -306.411508857 Force two-norm initial, final = 0.756172 1.41555e-06 Force max component initial, final = 0.6705 7.55799e-07 Final line search alpha, max atom move = 1 7.55799e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89667 | 0.89667 | 0.89667 | 0.0 | 79.85 Neigh | 0.067345 | 0.067345 | 0.067345 | 0.0 | 6.00 Comm | 0.053454 | 0.053454 | 0.053454 | 0.0 | 4.76 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.06 Other | | 0.1046 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134267 -306.37395 -306.37395 276.28971 137.74066 150.88109 540.24737 -306.37395 0 134300 -306.38043 -306.38043 18.689928 22.151515 16.621985 17.296285 -306.38043 0 134400 -306.38089 -306.38089 -1.8743492 -2.554651 -3.2427508 0.17435427 -306.38089 0 134500 -306.38095 -306.38095 -1.1999358 -3.2875451 -1.5630947 1.2508324 -306.38095 0 134600 -306.38095 -306.38095 -1.1434947 -2.134203 -1.7266029 0.43032183 -306.38095 0 134700 -306.38095 -306.38095 -0.44347744 -0.18027897 -0.91358538 -0.23656798 -306.38095 0 134800 -306.38095 -306.38095 -0.011629002 0.04719559 -0.03905322 -0.043029375 -306.38095 0 134900 -306.38095 -306.38095 -5.5384906e-05 -0.00015735577 1.0997986e-05 -1.9796939e-05 -306.38095 0 135000 -306.38095 -306.38095 -2.0447119e-05 -1.3068358e-05 -1.8347682e-05 -2.9925318e-05 -306.38095 0 135100 -306.38095 -306.38095 -1.8746811e-09 3.169315e-09 -6.0249216e-09 -2.7684367e-09 -306.38095 0 135200 -306.38095 -306.38095 3.5963189e-08 4.2520604e-08 4.2374349e-08 2.2994612e-08 -306.38095 0 135300 -306.38095 -306.38095 -2.4742876e-09 -3.9081358e-09 5.5528498e-09 -9.0675769e-09 -306.38095 0 135352 -306.38095 -306.38095 8.5106982e-10 1.0256606e-10 3.2588584e-09 -8.0821504e-10 -306.38095 0 Loop time of 1.49496 on 1 procs for 1085 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 = -306.373950209 -306.380947876 -306.380947876 Force two-norm initial, final = 0.730448 4.12617e-12 Force max component initial, final = 0.639254 3.85811e-12 Final line search alpha, max atom move = 1 3.85811e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 79.70 Neigh | 0.13863 | 0.13863 | 0.13863 | 0.0 | 9.27 Comm | 0.051862 | 0.051862 | 0.051862 | 0.0 | 3.47 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.09 Other | | 0.1114 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135352 -306.34986 -306.34986 245.41285 113.94878 146.74426 475.54551 -306.34986 0 135400 -306.35565 -306.35565 2.2961097 9.5223499 -9.614861 6.9808403 -306.35565 0 135500 -306.3559 -306.3559 -5.8921402 -13.040141 1.1418344 -5.7781138 -306.3559 0 135600 -306.35591 -306.35591 0.011872777 0.14567851 -0.29923284 0.18917266 -306.35591 0 135700 -306.35591 -306.35591 0.0056074431 0.0014434931 -0.00020059209 0.015579428 -306.35591 0 135800 -306.35591 -306.35591 0.0056386205 -0.0010127698 0.011811265 0.0061173666 -306.35591 0 135900 -306.35591 -306.35591 -1.4204935e-05 -2.4621298e-05 2.8059038e-05 -4.6052544e-05 -306.35591 0 136000 -306.35591 -306.35591 -2.3347881e-06 -2.3934937e-06 -2.3521442e-06 -2.2587264e-06 -306.35591 0 136100 -306.35591 -306.35591 -3.0863517e-08 -3.1407185e-08 -4.9343918e-08 -1.1839449e-08 -306.35591 0 136167 -306.35591 -306.35591 -1.9826931e-09 -5.0781678e-09 2.5759997e-09 -3.4459113e-09 -306.35591 0 Loop time of 1.10316 on 1 procs for 815 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 = -306.349860011 -306.355909291 -306.355909291 Force two-norm initial, final = 0.654557 9.01505e-12 Force max component initial, final = 0.563027 6.01606e-12 Final line search alpha, max atom move = 1 6.01606e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92636 | 0.92636 | 0.92636 | 0.0 | 83.97 Neigh | 0.043851 | 0.043851 | 0.043851 | 0.0 | 3.98 Comm | 0.02651 | 0.02651 | 0.02651 | 0.0 | 2.40 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.08 Other | | 0.1054 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 136167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136167 -306.33156 -306.33156 209.78972 90.521099 130.92091 407.92716 -306.33156 0 136200 -306.3362 -306.3362 4.2508742 -37.878821 45.027571 5.6038727 -306.3362 0 136300 -306.33644 -306.33644 -10.242416 -14.928114 -12.156694 -3.6424402 -306.33644 0 136400 -306.33645 -306.33645 0.11957954 0.231491 0.057406514 0.069841115 -306.33645 0 136500 -306.33645 -306.33645 -0.0026768316 -0.029994684 0.036226989 -0.014262799 -306.33645 0 136600 -306.33645 -306.33645 -0.00015127587 -0.0001420982 -0.00014669792 -0.00016503147 -306.33645 0 136700 -306.33645 -306.33645 1.5268625e-07 -2.150064e-06 2.7123213e-06 -1.0419855e-07 -306.33645 0 136800 -306.33645 -306.33645 6.0720284e-08 7.0994407e-08 7.2342787e-08 3.8823659e-08 -306.33645 0 136864 -306.33645 -306.33645 1.4276485e-08 5.0833457e-09 2.1188634e-08 1.6557477e-08 -306.33645 0 Loop time of 0.879479 on 1 procs for 697 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 = -306.331557182 -306.336447074 -306.336447074 Force two-norm initial, final = 0.56928 3.3232e-11 Force max component initial, final = 0.483213 2.51073e-11 Final line search alpha, max atom move = 1 2.51073e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74143 | 0.74143 | 0.74143 | 0.0 | 84.30 Neigh | 0.029119 | 0.029119 | 0.029119 | 0.0 | 3.31 Comm | 0.038054 | 0.038054 | 0.038054 | 0.0 | 4.33 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.06991 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 136864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136864 -306.31815 -306.31815 185.25035 87.839625 106.99286 360.91857 -306.31815 0 136900 -306.32187 -306.32187 6.9320179 9.8654553 4.4094672 6.5211311 -306.32187 0 137000 -306.32203 -306.32203 -5.4875582 -4.5830424 -6.0809928 -5.7986395 -306.32203 0 137100 -306.32203 -306.32203 0.018357252 0.089174419 -0.11694545 0.082842786 -306.32203 0 137200 -306.32203 -306.32203 -0.29680891 -0.37024447 -0.27342062 -0.24676162 -306.32203 0 137300 -306.32203 -306.32203 -0.0015593368 0.0017363235 0.00095172907 -0.0073660631 -306.32203 0 137400 -306.32203 -306.32203 -0.0010017293 -0.00045513945 0.00055310178 -0.0031031501 -306.32203 0 137500 -306.32203 -306.32203 -0.002686411 -0.0017805956 0.0035033364 -0.0097819737 -306.32203 0 137516 -306.32203 -306.32203 -0.00042366802 -0.00036451964 -0.00014881503 -0.00075766938 -306.32203 0 Loop time of 0.714802 on 1 procs for 652 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.318145778 -306.322033292 -306.322033292 Force two-norm initial, final = 0.505607 1.64042e-06 Force max component initial, final = 0.42771 8.9792e-07 Final line search alpha, max atom move = 1 8.9792e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58877 | 0.58877 | 0.58877 | 0.0 | 82.37 Neigh | 0.038354 | 0.038354 | 0.038354 | 0.0 | 5.37 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 3.00 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.06531 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 79 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 : 137516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137516 -306.30874 -306.30874 176.70576 111.81057 78.161451 340.14526 -306.30874 0 137600 -306.31182 -306.31182 -20.07407 -38.012698 -17.039179 -5.1703336 -306.31182 0 137700 -306.31186 -306.31186 -0.1909227 0.026531607 -0.32464761 -0.27465209 -306.31186 0 137800 -306.31186 -306.31186 0.0050304471 0.04850768 0.0063788278 -0.039795166 -306.31186 0 137900 -306.31186 -306.31186 0.017066147 0.029930917 -0.0068137147 0.028081239 -306.31186 0 138000 -306.31186 -306.31186 0.00032226956 0.0022866009 -0.0012068107 -0.00011298151 -306.31186 0 138100 -306.31186 -306.31186 -7.7430853e-06 -8.7269825e-06 -5.9150288e-06 -8.5872448e-06 -306.31186 0 138130 -306.31186 -306.31186 -8.6328447e-07 6.5715526e-07 -6.7831831e-06 3.5361745e-06 -306.31186 0 Loop time of 0.826196 on 1 procs for 614 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 = -306.308744692 -306.311862042 -306.311862042 Force two-norm initial, final = 0.474964 9.36017e-09 Force max component initial, final = 0.40324 8.04404e-09 Final line search alpha, max atom move = 1 8.04404e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70591 | 0.70591 | 0.70591 | 0.0 | 85.44 Neigh | 0.037683 | 0.037683 | 0.037683 | 0.0 | 4.56 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 2.47 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.08 Other | | 0.0614 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 138130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138130 -306.30261 -306.30261 170.604 135.47887 46.828717 329.50441 -306.30261 0 138200 -306.305 -306.305 23.148938 21.05166 25.703692 22.691462 -306.305 0 138300 -306.30506 -306.30506 1.4279596 1.7539532 1.151173 1.3787526 -306.30506 0 138400 -306.30506 -306.30506 0.81715762 0.78893901 0.46498343 1.1975504 -306.30506 0 138500 -306.30506 -306.30506 0.3535804 0.56591377 0.2082718 0.28655563 -306.30506 0 138600 -306.30506 -306.30506 0.087577701 0.19449594 0.10573155 -0.037494393 -306.30506 0 138700 -306.30506 -306.30506 0.025548714 0.04255471 0.0045751644 0.029516268 -306.30506 0 138800 -306.30506 -306.30506 0.016141833 0.025627753 0.034200048 -0.011402301 -306.30506 0 138900 -306.30506 -306.30506 7.4288239e-06 3.1348495e-06 1.4639259e-05 4.512363e-06 -306.30506 0 139000 -306.30506 -306.30506 1.8128702e-07 1.821312e-07 1.8195044e-07 1.7977942e-07 -306.30506 0 139100 -306.30506 -306.30506 2.2460199e-08 2.0203752e-08 2.5385663e-08 2.1791182e-08 -306.30506 0 139166 -306.30506 -306.30506 6.2737785e-09 3.3565649e-09 6.1447739e-09 9.3199968e-09 -306.30506 0 Loop time of 1.34935 on 1 procs for 1036 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 = -306.302613952 -306.305063916 -306.305063916 Force two-norm initial, final = 0.457883 1.39712e-11 Force max component initial, final = 0.39076 1.1053e-11 Final line search alpha, max atom move = 1 1.1053e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 88.83 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 1.26 Comm | 0.030399 | 0.030399 | 0.030399 | 0.0 | 2.25 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.08 Other | | 0.1019 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 35 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 : 139166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139166 -306.29886 -306.29886 151.17484 136.96491 15.095684 301.46391 -306.29886 0 139200 -306.30047 -306.30047 -6.5128561 -0.94616188 -12.763282 -5.8291242 -306.30047 0 139300 -306.30062 -306.30062 -0.10106605 -0.19484551 -0.10303817 -0.005314482 -306.30062 0 139400 -306.30062 -306.30062 -0.62767435 -1.2352799 0.15396496 -0.8017081 -306.30062 0 139500 -306.30062 -306.30062 -0.049429769 -0.013802845 -0.10796171 -0.026524754 -306.30062 0 139600 -306.30062 -306.30062 -0.013181842 -0.0018170365 -0.013270689 -0.024457801 -306.30062 0 139700 -306.30062 -306.30062 0.0013547405 0.0012586781 0.0018659008 0.00093964278 -306.30062 0 139800 -306.30062 -306.30062 -0.0001360702 -0.00014065705 -9.3822897e-05 -0.00017373066 -306.30062 0 139900 -306.30062 -306.30062 2.0642505e-06 2.0494349e-06 2.1649037e-06 1.9784128e-06 -306.30062 0 140000 -306.30062 -306.30062 -8.7843742e-08 -7.1847068e-08 -1.7373618e-07 -1.7947981e-08 -306.30062 0 140100 -306.30062 -306.30062 2.3266981e-10 -3.6437816e-10 5.580754e-10 5.0431219e-10 -306.30062 0 140147 -306.30062 -306.30062 -7.2517367e-10 -1.1742646e-10 -3.6886915e-11 -2.0212076e-09 -306.30062 0 Loop time of 1.05835 on 1 procs for 981 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 = -306.29886443 -306.300624796 -306.300624796 Force two-norm initial, final = 0.417367 2.77927e-12 Force max component initial, final = 0.357622 2.39778e-12 Final line search alpha, max atom move = 1 2.39778e-12 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93191 | 0.93191 | 0.93191 | 0.0 | 88.05 Neigh | 0.016159 | 0.016159 | 0.016159 | 0.0 | 1.53 Comm | 0.025953 | 0.025953 | 0.025953 | 0.0 | 2.45 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.09 Other | | 0.08315 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 37 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 : 140147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140147 -306.29624 -306.29624 117.14981 114.41634 -12.698601 249.73168 -306.29624 0 140200 -306.2973 -306.2973 10.939124 20.058862 11.458424 1.3000879 -306.2973 0 140300 -306.29734 -306.29734 0.68617685 0.70880249 0.82079623 0.52893183 -306.29734 0 140400 -306.29734 -306.29734 0.050294826 -0.18258575 0.064858795 0.26861144 -306.29734 0 140500 -306.29734 -306.29734 0.022543926 -0.40134956 0.19443563 0.2745457 -306.29734 0 140600 -306.29734 -306.29734 -5.6404405e-05 -0.0017760839 0.00034355254 0.0012633181 -306.29734 0 140700 -306.29734 -306.29734 -2.744659e-06 -2.0104512e-05 7.6542356e-06 4.2162993e-06 -306.29734 0 140799 -306.29734 -306.29734 2.1607237e-06 4.3145782e-06 8.9069762e-07 1.2768952e-06 -306.29734 0 Loop time of 0.674298 on 1 procs for 652 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29623583 -306.297342622 -306.297342622 Force two-norm initial, final = 0.344471 5.58019e-09 Force max component initial, final = 0.296335 5.1203e-09 Final line search alpha, max atom move = 1 5.1203e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55287 | 0.55287 | 0.55287 | 0.0 | 81.99 Neigh | 0.040798 | 0.040798 | 0.040798 | 0.0 | 6.05 Comm | 0.020346 | 0.020346 | 0.020346 | 0.0 | 3.02 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.10 Other | | 0.05947 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 140799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140799 -306.29377 -306.29377 81.019238 83.669385 -31.555821 190.94415 -306.29377 0 140800 -306.29379 -306.29379 -77.766395 -75.967661 -132.30567 -25.025851 -306.29379 0 140900 -306.29437 -306.29437 4.8366216 2.8239402 6.8799266 4.8059981 -306.29437 0 141000 -306.29438 -306.29438 -0.6293216 -0.57422274 -0.93712248 -0.37661958 -306.29438 0 141100 -306.29438 -306.29438 -0.00058229873 0.042618618 -0.066507508 0.022141995 -306.29438 0 141200 -306.29438 -306.29438 -0.00048498713 -0.00016607636 -0.0004087028 -0.00088018224 -306.29438 0 141300 -306.29438 -306.29438 2.4424474e-09 9.82616e-10 5.962791e-09 3.8193522e-10 -306.29438 0 141340 -306.29438 -306.29438 -1.3183308e-08 -1.3669414e-08 4.4953058e-09 -3.0375815e-08 -306.29438 0 Loop time of 0.687569 on 1 procs for 541 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 = -306.293767932 -306.294375854 -306.294375854 Force two-norm initial, final = 0.263145 7.35236e-11 Force max component initial, final = 0.226625 3.60515e-11 Final line search alpha, max atom move = 1 3.60515e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55885 | 0.55885 | 0.55885 | 0.0 | 81.28 Neigh | 0.029784 | 0.029784 | 0.029784 | 0.0 | 4.33 Comm | 0.02832 | 0.02832 | 0.02832 | 0.0 | 4.12 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.012775 | 0.012775 | 0.012775 | 0.0 | 1.86 Other | | 0.05774 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141340 -306.29145 -306.29145 51.208955 58.952855 -39.857222 134.53123 -306.29145 0 141400 -306.29172 -306.29172 4.4133706 0.074216027 -1.1343091 14.300205 -306.29172 0 141500 -306.29172 -306.29172 -0.59194832 0.062097772 -1.7020324 -0.1359103 -306.29172 0 141600 -306.29172 -306.29172 -0.28577894 -0.67027416 -0.49470115 0.30763849 -306.29172 0 141700 -306.29172 -306.29172 -0.13741591 -1.584869 1.0865039 0.086117362 -306.29172 0 141800 -306.29172 -306.29172 -0.00055429473 0.0021462022 -0.0059709129 0.0021618265 -306.29172 0 141900 -306.29172 -306.29172 0.00022728732 -9.3849654e-05 -0.0015798569 0.0023555686 -306.29172 0 142000 -306.29172 -306.29172 -0.00025977402 -0.00050819032 -0.00043844893 0.00016731719 -306.29172 0 142100 -306.29172 -306.29172 -1.3452224e-07 -8.1261132e-07 1.0429414e-06 -6.3389675e-07 -306.29172 0 142200 -306.29172 -306.29172 1.7360546e-09 5.2059835e-09 2.0416247e-09 -2.0394446e-09 -306.29172 0 142233 -306.29172 -306.29172 -2.6217076e-08 -2.4443371e-08 -2.8426429e-08 -2.5781427e-08 -306.29172 0 Loop time of 0.944801 on 1 procs for 893 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 = -306.291445447 -306.291724291 -306.291724291 Force two-norm initial, final = 0.188581 5.95447e-11 Force max component initial, final = 0.159694 3.37498e-11 Final line search alpha, max atom move = 1 3.37498e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83274 | 0.83274 | 0.83274 | 0.0 | 88.14 Neigh | 0.0093241 | 0.0093241 | 0.0093241 | 0.0 | 0.99 Comm | 0.024717 | 0.024717 | 0.024717 | 0.0 | 2.62 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.10 Other | | 0.0769 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 142233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142233 -306.28997 -306.28997 28.106415 46.005035 -39.415913 77.730121 -306.28997 0 142300 -306.29006 -306.29006 -0.50729797 -5.7955721 5.6862748 -1.4125966 -306.29006 0 142400 -306.29006 -306.29006 0.0030087489 0.031767471 0.077197943 -0.099939167 -306.29006 0 142500 -306.29006 -306.29006 0.008179207 0.0077020776 0.0056407019 0.011194842 -306.29006 0 142600 -306.29006 -306.29006 -4.285253e-05 -2.8790758e-05 -6.9717714e-05 -3.0049117e-05 -306.29006 0 142700 -306.29006 -306.29006 -2.8785722e-06 -3.1663879e-06 -2.6255258e-06 -2.843803e-06 -306.29006 0 142748 -306.29006 -306.29006 8.7165579e-09 -3.8588493e-08 2.2054981e-08 4.2683186e-08 -306.29006 0 Loop time of 0.5219 on 1 procs for 515 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 = -306.289974692 -306.290059536 -306.290059536 Force two-norm initial, final = 0.120405 7.35179e-11 Force max component initial, final = 0.0922778 5.06707e-11 Final line search alpha, max atom move = 1 5.06707e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43004 | 0.43004 | 0.43004 | 0.0 | 82.40 Neigh | 0.018859 | 0.018859 | 0.018859 | 0.0 | 3.61 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 2.60 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.11 Other | | 0.05874 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 142748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142748 -306.28992 -306.28992 7.1761201 39.907479 -34.92344 16.544321 -306.28992 0 142800 -306.28993 -306.28993 -0.67907613 -0.76512768 -0.62656806 -0.64553265 -306.28993 0 142900 -306.28993 -306.28993 0.053450295 0.03863797 0.053176801 0.068536115 -306.28993 0 143000 -306.28993 -306.28993 0.0068660275 0.011178588 -0.00081220466 0.010231699 -306.28993 0 143099 -306.28993 -306.28993 -0.004680414 -0.0047399632 -0.0047222739 -0.0045790048 -306.28993 0 Loop time of 0.290113 on 1 procs for 351 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 = -306.289917356 -306.289925771 -306.289925771 Force two-norm initial, final = 0.0663502 1.1071e-05 Force max component initial, final = 0.0473789 5.62709e-06 Final line search alpha, max atom move = 1 5.62709e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25516 | 0.25516 | 0.25516 | 0.0 | 87.95 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.25 Comm | 0.008141 | 0.008141 | 0.008141 | 0.0 | 2.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.12 Other | | 0.02567 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 143099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143099 -306.29131 -306.29131 -17.859202 28.704204 -29.834585 -52.447224 -306.29131 0 143100 -306.29131 -306.29131 26.08228 42.59232 21.157859 14.496662 -306.29131 0 143200 -306.29136 -306.29136 -0.13679019 -0.43802342 2.045324 -2.0176711 -306.29136 0 143300 -306.29136 -306.29136 -0.93416356 -1.3796827 -0.45395084 -0.96885712 -306.29136 0 143400 -306.29136 -306.29136 -0.49229487 -0.28002034 -0.72804864 -0.46881562 -306.29136 0 143500 -306.29136 -306.29136 -0.056961685 -0.064032308 -0.11048239 0.0036296477 -306.29136 0 143588 -306.29136 -306.29136 -0.011841777 -0.013846658 0.003101988 -0.024780661 -306.29136 0 Loop time of 0.491876 on 1 procs for 489 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 = -306.291307186 -306.291363198 -306.291363198 Force two-norm initial, final = 0.0829251 5.55082e-05 Force max component initial, final = 0.062267 2.94207e-05 Final line search alpha, max atom move = 1 2.94207e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43535 | 0.43535 | 0.43535 | 0.0 | 88.51 Neigh | 0.0072644 | 0.0072644 | 0.0072644 | 0.0 | 1.48 Comm | 0.012012 | 0.012012 | 0.012012 | 0.0 | 2.44 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.08 Other | | 0.03676 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143588 -306.29369 -306.29369 -51.803554 2.6479467 -26.82939 -131.22922 -306.29369 0 143600 -306.2939 -306.2939 2.2245376 -3.321101 10.986554 -0.99183992 -306.2939 0 143700 -306.29395 -306.29395 1.0749682 0.12150095 2.3128963 0.79050737 -306.29395 0 143800 -306.29395 -306.29395 0.33048682 0.33045446 0.27197566 0.38903034 -306.29395 0 143900 -306.29395 -306.29395 0.59886994 0.38564363 1.380258 0.030708142 -306.29395 0 144000 -306.29395 -306.29395 0.0085045296 -0.0042588673 0.012350476 0.01742198 -306.29395 0 144100 -306.29395 -306.29395 0.0061047516 0.0039720347 0.006013652 0.0083285681 -306.29395 0 144200 -306.29395 -306.29395 0.00012460375 0.0005151133 -1.8138154e-05 -0.00012316389 -306.29395 0 144300 -306.29395 -306.29395 -5.1480474e-09 1.3052699e-07 -3.6917146e-08 -1.0905399e-07 -306.29395 0 144400 -306.29395 -306.29395 2.4713632e-09 5.9961475e-09 -3.8167051e-10 1.7996127e-09 -306.29395 0 144453 -306.29395 -306.29395 2.8343534e-08 3.7730431e-08 3.5377385e-08 1.1922784e-08 -306.29395 0 Loop time of 0.839472 on 1 procs for 865 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 = -306.293690557 -306.293951937 -306.293951937 Force two-norm initial, final = 0.166762 6.33451e-11 Force max component initial, final = 0.155794 4.4787e-11 Final line search alpha, max atom move = 1 4.4787e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73502 | 0.73502 | 0.73502 | 0.0 | 87.56 Neigh | 0.012971 | 0.012971 | 0.012971 | 0.0 | 1.55 Comm | 0.022468 | 0.022468 | 0.022468 | 0.0 | 2.68 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.09 Other | | 0.06808 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144453 -306.2965 -306.2965 -97.068841 -40.455989 -30.221234 -220.5293 -306.2965 0 144500 -306.29714 -306.29714 7.723889 9.7804347 9.6037377 3.7874946 -306.29714 0 144600 -306.29718 -306.29718 0.11680658 0.14033597 0.1189503 0.091133484 -306.29718 0 144700 -306.29718 -306.29718 0.18974313 0.21971612 0.020550665 0.32896261 -306.29718 0 144800 -306.29718 -306.29718 0.049711659 0.055615807 0.022191577 0.071327592 -306.29718 0 144900 -306.29718 -306.29718 -0.089856912 -0.06856778 -0.073691652 -0.1273113 -306.29718 0 145000 -306.29718 -306.29718 -0.00024432745 -0.0011043624 -0.00018397238 0.00055535244 -306.29718 0 145100 -306.29718 -306.29718 -2.4002088e-05 -0.00026593106 -0.00012934697 0.00032327177 -306.29718 0 145200 -306.29718 -306.29718 2.8942407e-08 8.4299452e-07 -8.0614078e-07 4.9973483e-08 -306.29718 0 145300 -306.29718 -306.29718 -1.0485975e-09 -9.3594234e-10 1.0000779e-08 -1.2210629e-08 -306.29718 0 145393 -306.29718 -306.29718 -1.755024e-09 -1.9333296e-09 -2.8609797e-09 -4.707628e-10 -306.29718 0 Loop time of 1.28734 on 1 procs for 940 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 = -306.296500869 -306.297183785 -306.297183785 Force two-norm initial, final = 0.279653 5.82858e-12 Force max component initial, final = 0.261784 3.39549e-12 Final line search alpha, max atom move = 1 3.39549e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 84.45 Neigh | 0.01764 | 0.01764 | 0.01764 | 0.0 | 1.37 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 1.90 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.07 Other | | 0.157 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 145393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145393 -306.30001 -306.30001 -151.51047 -92.527161 -42.431899 -319.57235 -306.30001 0 145400 -306.30087 -306.30087 -2.8543565 5.7659363 7.2736319 -21.602638 -306.30087 0 145500 -306.3014 -306.3014 -10.816594 -27.308918 -11.318788 6.177923 -306.3014 0 145600 -306.30141 -306.30141 0.014413109 -0.033988332 0.017714837 0.059512821 -306.30141 0 145700 -306.30141 -306.30141 -0.0030076464 -0.03962129 0.01030912 0.020289231 -306.30141 0 145800 -306.30141 -306.30141 -0.0052017447 -0.0051729976 -0.0048059202 -0.0056263162 -306.30141 0 145851 -306.30141 -306.30141 -0.0054972624 -0.0096115971 -0.0060798327 -0.00080035724 -306.30141 0 Loop time of 0.518243 on 1 procs for 458 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 = -306.300008633 -306.30140736 -306.30140736 Force two-norm initial, final = 0.412381 1.3587e-05 Force max component initial, final = 0.379286 1.14047e-05 Final line search alpha, max atom move = 1 1.14047e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43099 | 0.43099 | 0.43099 | 0.0 | 83.16 Neigh | 0.039543 | 0.039543 | 0.039543 | 0.0 | 7.63 Comm | 0.012495 | 0.012495 | 0.012495 | 0.0 | 2.41 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.08 Other | | 0.03469 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145851 -306.30581 -306.30581 -209.48992 -141.48819 -63.078724 -423.90286 -306.30581 0 145900 -306.3081 -306.3081 11.095943 1.3870767 17.255825 14.644927 -306.3081 0 146000 -306.30827 -306.30827 -1.7343839 -0.30979352 -2.0325329 -2.8608253 -306.30827 0 146100 -306.30827 -306.30827 -0.12667513 0.25999686 0.56492396 -1.2049462 -306.30827 0 146200 -306.30827 -306.30827 -0.03418163 -0.079028514 0.015467539 -0.038983916 -306.30827 0 146300 -306.30827 -306.30827 -0.019360258 -0.24396981 0.11365161 0.072237432 -306.30827 0 146400 -306.30827 -306.30827 -0.00035010024 0.00081111018 -0.0010997984 -0.00076161247 -306.30827 0 146500 -306.30827 -306.30827 2.5451479e-06 -3.9978598e-06 -6.9829518e-07 1.2331599e-05 -306.30827 0 146551 -306.30827 -306.30827 1.7389839e-07 -1.4917028e-06 4.7090995e-07 1.542488e-06 -306.30827 0 Loop time of 0.816573 on 1 procs for 700 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 = -306.30581073 -306.308270917 -306.308270917 Force two-norm initial, final = 0.553303 1.06453e-08 Force max component initial, final = 0.50297 2.51698e-09 Final line search alpha, max atom move = 1 2.51698e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67101 | 0.67101 | 0.67101 | 0.0 | 82.17 Neigh | 0.029109 | 0.029109 | 0.029109 | 0.0 | 3.56 Comm | 0.043909 | 0.043909 | 0.043909 | 0.0 | 5.38 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.08 Other | | 0.07172 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146551 -306.31674 -306.31674 -260.08205 -172.13617 -87.380407 -520.72958 -306.31674 0 146600 -306.32022 -306.32022 -8.1047017 -0.4111048 -20.448138 -3.4548628 -306.32022 0 146700 -306.32053 -306.32053 -1.0105627 -0.4817058 -7.0485614 4.498579 -306.32053 0 146800 -306.32053 -306.32053 -0.20307509 -0.12148429 -0.28179792 -0.20594306 -306.32053 0 146900 -306.32053 -306.32053 0.007246433 -0.014264243 -0.006447989 0.042451531 -306.32053 0 146944 -306.32053 -306.32053 0.0071920198 0.0064593366 0.0064814727 0.00863525 -306.32053 0 Loop time of 0.349949 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 = -306.316738337 -306.320528492 -306.320528492 Force two-norm initial, final = 0.680613 1.98579e-05 Force max component initial, final = 0.617616 1.02424e-05 Final line search alpha, max atom move = 1 1.02424e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27951 | 0.27951 | 0.27951 | 0.0 | 79.87 Neigh | 0.030802 | 0.030802 | 0.030802 | 0.0 | 8.80 Comm | 0.010987 | 0.010987 | 0.010987 | 0.0 | 3.14 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.10 Other | | 0.02824 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 146944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146944 -306.33618 -306.33618 -297.77829 -177.70078 -111.55582 -604.07826 -306.33618 0 147000 -306.34116 -306.34116 4.5426289 3.6884459 3.0710978 6.868343 -306.34116 0 147100 -306.34144 -306.34144 -0.23185854 4.1411654 -4.6027303 -0.23401076 -306.34144 0 147200 -306.34144 -306.34144 0.13543891 0.13740841 0.31658214 -0.047673828 -306.34144 0 147300 -306.34144 -306.34144 1.53349 1.8589625 1.685405 1.0561024 -306.34144 0 147400 -306.34144 -306.34144 -0.0067880991 -0.008437619 -0.012025577 9.8898126e-05 -306.34144 0 147500 -306.34144 -306.34144 1.3353327e-06 -1.6755816e-05 -5.5813042e-05 7.6574856e-05 -306.34144 0 147600 -306.34144 -306.34144 1.7941229e-07 1.7665914e-07 1.8489428e-07 1.7668346e-07 -306.34144 0 Loop time of 0.732958 on 1 procs for 656 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 = -306.336177071 -306.341440059 -306.341440059 Force two-norm initial, final = 0.784814 4.46996e-10 Force max component initial, final = 0.716124 2.19046e-10 Final line search alpha, max atom move = 1 2.19046e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57815 | 0.57815 | 0.57815 | 0.0 | 78.88 Neigh | 0.051853 | 0.051853 | 0.051853 | 0.0 | 7.07 Comm | 0.0344 | 0.0344 | 0.0344 | 0.0 | 4.69 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.06781 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 91 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147600 -306.36726 -306.36726 -322.41687 -164.86389 -131.63654 -670.75017 -306.36726 0 147700 -306.37376 -306.37376 -12.077008 -42.145408 12.43426 -6.5198774 -306.37376 0 147800 -306.37395 -306.37395 -0.60381498 -0.65506359 -0.23123782 -0.92514352 -306.37395 0 147900 -306.37395 -306.37395 -1.4015308 -3.4218881 -1.3387362 0.5560321 -306.37395 0 148000 -306.37395 -306.37395 -0.41958458 -0.3436617 -0.36230054 -0.55279152 -306.37395 0 148100 -306.37395 -306.37395 -0.14122594 -0.094152915 -0.15394493 -0.17557997 -306.37395 0 148200 -306.37395 -306.37395 -0.0059800726 0.014188724 -0.0026159183 -0.029513024 -306.37395 0 148300 -306.37395 -306.37395 -0.00735884 0.01727534 -0.013658191 -0.025693669 -306.37395 0 148389 -306.37395 -306.37395 6.6733057e-05 -0.00045535376 0.00095413549 -0.00029858255 -306.37395 0 Loop time of 1.09714 on 1 procs for 789 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.367261601 -306.373952677 -306.373952677 Force two-norm initial, final = 0.865038 1.3369e-06 Force max component initial, final = 0.794723 1.12972e-06 Final line search alpha, max atom move = 1 1.12972e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78687 | 0.78687 | 0.78687 | 0.0 | 71.72 Neigh | 0.15319 | 0.15319 | 0.15319 | 0.0 | 13.96 Comm | 0.050299 | 0.050299 | 0.050299 | 0.0 | 4.58 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.1059 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 128 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 : 148389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148389 -306.41167 -306.41167 -338.89181 -155.05721 -144.32902 -717.28919 -306.41167 0 148400 -306.41768 -306.41768 -279.58837 -273.45976 -274.14448 -291.16088 -306.41768 0 148500 -306.41951 -306.41951 -72.037083 -93.009692 -26.729202 -96.372355 -306.41951 0 148600 -306.41955 -306.41955 -0.707322 -0.94710587 -0.61755601 -0.55730411 -306.41955 0 148700 -306.41955 -306.41955 -0.86187628 -0.63651348 -0.6886032 -1.2605122 -306.41955 0 148800 -306.41955 -306.41955 0.0084571876 0.21825365 -0.36341963 0.17053754 -306.41955 0 148900 -306.41955 -306.41955 -0.064407143 -0.042989224 -0.075477813 -0.074754393 -306.41955 0 149000 -306.41955 -306.41955 -0.017493627 -0.042203216 -0.0065786129 -0.0036990517 -306.41955 0 149100 -306.41955 -306.41955 -0.00031031148 -0.0037143818 0.0032027729 -0.00041932552 -306.41955 0 149176 -306.41955 -306.41955 6.3109686e-05 9.0166815e-05 4.0397635e-05 5.8764608e-05 -306.41955 0 Loop time of 0.779328 on 1 procs for 787 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 = -306.411671877 -306.419553705 -306.419553705 Force two-norm initial, final = 0.922606 1.38016e-07 Force max component initial, final = 0.849368 1.06701e-07 Final line search alpha, max atom move = 1 1.06701e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59483 | 0.59483 | 0.59483 | 0.0 | 76.33 Neigh | 0.09363 | 0.09363 | 0.09363 | 0.0 | 12.01 Comm | 0.022036 | 0.022036 | 0.022036 | 0.0 | 2.83 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.09 Other | | 0.068 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 136 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149176 -306.46879 -306.46879 -349.25079 -152.27861 -151.25222 -744.22154 -306.46879 0 149200 -306.47636 -306.47636 85.382431 22.450913 10.073117 223.62326 -306.47636 0 149300 -306.47739 -306.47739 -10.329793 3.9275107 -19.034565 -15.882325 -306.47739 0 149400 -306.47743 -306.47743 -0.037160511 -0.24121712 0.16535524 -0.035619659 -306.47743 0 149500 -306.47743 -306.47743 -0.1048369 -0.13599766 -0.099227401 -0.079285654 -306.47743 0 149600 -306.47743 -306.47743 0.0027060015 0.0088912127 -0.065166007 0.064392799 -306.47743 0 149700 -306.47743 -306.47743 1.8811047e-05 3.4398842e-05 -3.8918612e-06 2.592616e-05 -306.47743 0 149800 -306.47743 -306.47743 1.7156397e-07 -8.3473778e-07 1.2221301e-06 1.2729954e-07 -306.47743 0 149900 -306.47743 -306.47743 1.1602235e-07 -1.2155952e-07 3.7246585e-07 9.716073e-08 -306.47743 0 150000 -306.47743 -306.47743 -1.5767688e-09 -5.0439288e-09 1.4863323e-08 -1.45497e-08 -306.47743 0 150100 -306.47743 -306.47743 3.4678484e-09 9.3184811e-10 9.1005282e-09 3.7116898e-10 -306.47743 0 150125 -306.47743 -306.47743 -3.9866052e-10 -3.4162464e-11 3.9295523e-10 -1.5547743e-09 -306.47743 0 Loop time of 1.01499 on 1 procs for 949 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 = -306.468793339 -306.47742968 -306.47742968 Force two-norm initial, final = 0.957332 3.46099e-12 Force max component initial, final = 0.880744 1.84032e-12 Final line search alpha, max atom move = 1 1.84032e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87428 | 0.87428 | 0.87428 | 0.0 | 86.14 Neigh | 0.041706 | 0.041706 | 0.041706 | 0.0 | 4.11 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 2.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.09 Other | | 0.07187 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 150125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150125 -306.53554 -306.53554 -346.15122 -144.43818 -152.22072 -741.79477 -306.53554 0 150200 -306.54394 -306.54394 -6.1113324 -10.463273 -7.9576334 0.086908756 -306.54394 0 150300 -306.54405 -306.54405 -9.2184681 -17.625272 2.2067593 -12.236891 -306.54405 0 150400 -306.54409 -306.54409 -4.0785015 -7.1526542 -2.2873945 -2.7954557 -306.54409 0 150500 -306.5441 -306.5441 -4.3243613 -0.23087723 -10.565697 -2.1765092 -306.5441 0 150600 -306.5441 -306.5441 0.30788639 0.081685771 0.26380073 0.57817266 -306.5441 0 150700 -306.5441 -306.5441 -0.002397 -0.00078686541 -0.0015824127 -0.0048217219 -306.5441 0 150800 -306.5441 -306.5441 0.0021807852 0.0007261411 0.00077458008 0.0050416343 -306.5441 0 150900 -306.5441 -306.5441 2.7785804e-07 8.3766544e-08 5.7075348e-07 1.7905409e-07 -306.5441 0 150968 -306.5441 -306.5441 3.1292684e-08 6.9698182e-08 1.2612849e-08 1.1567023e-08 -306.5441 0 Loop time of 0.832953 on 1 procs for 843 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 = -306.535538083 -306.544097855 -306.544097855 Force two-norm initial, final = 0.953761 8.53674e-11 Force max component initial, final = 0.877373 8.23808e-11 Final line search alpha, max atom move = 1 8.23808e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66043 | 0.66043 | 0.66043 | 0.0 | 79.29 Neigh | 0.067073 | 0.067073 | 0.067073 | 0.0 | 8.05 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 3.00 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.07954 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 135 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 : 150968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150968 -306.6058 -306.6058 -324.62687 -132.81787 -144.96002 -696.10271 -306.6058 0 151000 -306.61255 -306.61255 -9.6039398 -36.981601 14.580741 -6.4109587 -306.61255 0 151100 -306.61313 -306.61313 1.2678473 1.1632855 -0.60661286 3.2468691 -306.61313 0 151200 -306.61318 -306.61318 -1.0173482 -0.76150962 -1.7983144 -0.49222064 -306.61318 0 151300 -306.61318 -306.61318 -1.0155581 -0.88426851 -1.7975102 -0.3648956 -306.61318 0 151400 -306.61318 -306.61318 -0.1568951 -0.24012584 -0.17205165 -0.058507807 -306.61318 0 151500 -306.61318 -306.61318 -0.00041559203 0.00012023522 -0.00029942263 -0.0010675887 -306.61318 0 151600 -306.61318 -306.61318 -0.00019886601 -0.00018890682 -0.00019824554 -0.00020944567 -306.61318 0 151682 -306.61318 -306.61318 -1.2632345e-07 -1.3297309e-07 -9.5613234e-08 -1.5038402e-07 -306.61318 0 Loop time of 0.684373 on 1 procs for 714 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 = -306.605803632 -306.613181432 -306.613181432 Force two-norm initial, final = 0.894954 4.01257e-09 Force max component initial, final = 0.822893 8.78474e-10 Final line search alpha, max atom move = 1 8.78474e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57868 | 0.57868 | 0.57868 | 0.0 | 84.56 Neigh | 0.030972 | 0.030972 | 0.030972 | 0.0 | 4.53 Comm | 0.019606 | 0.019606 | 0.019606 | 0.0 | 2.86 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.09 Other | | 0.05435 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 151682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151682 -306.67081 -306.67081 -281.33176 -120.46428 -127.55981 -595.97119 -306.67081 0 151700 -306.67541 -306.67541 -1.0270344 -76.392753 38.300854 35.010796 -306.67541 0 151800 -306.67601 -306.67601 3.2598144 7.7029822 6.3290379 -4.252577 -306.67601 0 151900 -306.67603 -306.67603 -0.1101495 -0.2387468 -0.22238353 0.13068183 -306.67603 0 152000 -306.67603 -306.67603 -0.28006146 -0.28904643 -0.29015977 -0.26097816 -306.67603 0 152100 -306.67603 -306.67603 -0.015542825 -0.024932296 -0.014948779 -0.0067473991 -306.67603 0 152194 -306.67603 -306.67603 -3.9164279e-06 4.8195909e-05 -9.3874774e-06 -5.0557716e-05 -306.67603 0 Loop time of 0.621908 on 1 procs for 512 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 = -306.670805507 -306.676029374 -306.676029374 Force two-norm initial, final = 0.768081 1.07397e-07 Force max component initial, final = 0.704196 5.97525e-08 Final line search alpha, max atom move = 1 5.97525e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51424 | 0.51424 | 0.51424 | 0.0 | 82.69 Neigh | 0.032077 | 0.032077 | 0.032077 | 0.0 | 5.16 Comm | 0.014243 | 0.014243 | 0.014243 | 0.0 | 2.29 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.08 Other | | 0.06077 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152194 -306.72097 -306.72097 -217.69264 -108.98036 -101.86183 -442.23573 -306.72097 0 152200 -306.72282 -306.72282 -144.06571 -158.41626 -156.48548 -117.29538 -306.72282 0 152300 -306.72372 -306.72372 24.727508 -15.267499 56.43137 33.018654 -306.72372 0 152400 -306.72373 -306.72373 1.4820948 2.5701141 0.74668856 1.1294818 -306.72373 0 152500 -306.72373 -306.72373 0.76055692 0.61528855 0.86241571 0.80396649 -306.72373 0 152600 -306.72373 -306.72373 -0.0088039204 -0.01290626 -0.0052230532 -0.0082824484 -306.72373 0 152700 -306.72373 -306.72373 1.844781e-05 -3.074563e-06 3.6336827e-05 2.2081165e-05 -306.72373 0 152800 -306.72373 -306.72373 -3.3198892e-05 -1.9005298e-05 -2.5011251e-05 -5.5580128e-05 -306.72373 0 152843 -306.72373 -306.72373 -4.8573395e-09 -5.2546598e-07 -2.2486264e-06 2.7595204e-06 -306.72373 0 Loop time of 0.580744 on 1 procs for 649 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 = -306.720969119 -306.723732034 -306.723732034 Force two-norm initial, final = 0.575945 4.61908e-09 Force max component initial, final = 0.522346 3.25993e-09 Final line search alpha, max atom move = 1 3.25993e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47466 | 0.47466 | 0.47466 | 0.0 | 81.73 Neigh | 0.037302 | 0.037302 | 0.037302 | 0.0 | 6.42 Comm | 0.017822 | 0.017822 | 0.017822 | 0.0 | 3.07 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.11 Other | | 0.05021 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 152843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152843 -306.74906 -306.74906 -138.98903 -94.561101 -71.410309 -250.99567 -306.74906 0 152900 -306.74988 -306.74988 3.7198837 12.159847 -1.1932889 0.19309317 -306.74988 0 153000 -306.74992 -306.74992 -1.4029081 -0.96635084 -1.5012108 -1.7411628 -306.74992 0 153100 -306.74992 -306.74992 -0.034165559 0.13261013 0.0079613989 -0.2430682 -306.74992 0 153200 -306.74992 -306.74992 -0.022635995 -0.018460672 -0.025568553 -0.02387876 -306.74992 0 153300 -306.74992 -306.74992 -6.769579e-05 -0.00062845484 -0.00015010477 0.00057547224 -306.74992 0 153400 -306.74992 -306.74992 -0.001010858 -0.00096074528 -0.0013453687 -0.00072646002 -306.74992 0 153500 -306.74992 -306.74992 -6.2152141e-07 -8.3805384e-07 1.0083399e-06 -2.0348503e-06 -306.74992 0 153546 -306.74992 -306.74992 -1.5557689e-05 -1.7265918e-05 -1.1969399e-05 -1.7437751e-05 -306.74992 0 Loop time of 0.672416 on 1 procs for 703 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 = -306.749058017 -306.749921714 -306.749921714 Force two-norm initial, final = 0.340935 3.23175e-08 Force max component initial, final = 0.29638 2.0592e-08 Final line search alpha, max atom move = 1 2.0592e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57012 | 0.57012 | 0.57012 | 0.0 | 84.79 Neigh | 0.030551 | 0.030551 | 0.030551 | 0.0 | 4.54 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 2.71 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.10 Other | | 0.05272 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 80 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 : 153546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153546 -306.75288 -306.75288 -47.555213 -60.963762 -36.449969 -45.251906 -306.75288 0 153600 -306.75294 -306.75294 -0.74009822 -0.38041225 -0.98227975 -0.85760267 -306.75294 0 153700 -306.75295 -306.75295 -0.28983053 -0.091568801 -0.47448831 -0.30343447 -306.75295 0 153800 -306.75295 -306.75295 0.42621196 0.71959189 0.28461527 0.27442872 -306.75295 0 153900 -306.75295 -306.75295 -0.25848196 -0.26898483 -0.26522902 -0.24123201 -306.75295 0 154000 -306.75295 -306.75295 0.037387896 0.044420301 0.032699573 0.035043813 -306.75295 0 154100 -306.75295 -306.75295 4.4630262e-05 -0.0010130356 0.00039892729 0.00074799908 -306.75295 0 154152 -306.75295 -306.75295 0.00067742485 0.00071040821 0.00089356161 0.00042830472 -306.75295 0 Loop time of 0.637131 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 = -306.752883348 -306.752946604 -306.752946604 Force two-norm initial, final = 0.102497 1.44065e-06 Force max component initial, final = 0.0719747 1.05489e-06 Final line search alpha, max atom move = 1 1.05489e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56802 | 0.56802 | 0.56802 | 0.0 | 89.15 Neigh | 0.0051167 | 0.0051167 | 0.0051167 | 0.0 | 0.80 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 2.35 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.09 Other | | 0.04831 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 12 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 : 154152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154152 -306.72797 -306.72797 125.1855 35.207879 99.786976 240.56166 -306.72797 0 154200 -306.72866 -306.72866 4.8198243 4.9251364 5.7077164 3.8266202 -306.72866 0 154300 -306.72869 -306.72869 -2.7792715 -0.68646239 -4.1481865 -3.5031656 -306.72869 0 154400 -306.72869 -306.72869 0.072299702 0.08394133 0.071746842 0.061210932 -306.72869 0 154500 -306.72869 -306.72869 0.034069882 -0.011782426 0.055905102 0.058086969 -306.72869 0 154577 -306.72869 -306.72869 -0.0030888068 0.00073203093 0.0015876688 -0.01158612 -306.72869 0 Loop time of 0.364654 on 1 procs for 425 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 = -306.727967799 -306.728692309 -306.728692309 Force two-norm initial, final = 0.32257 1.39786e-05 Force max component initial, final = 0.283994 1.3677e-05 Final line search alpha, max atom move = 1 1.3677e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30428 | 0.30428 | 0.30428 | 0.0 | 83.44 Neigh | 0.018313 | 0.018313 | 0.018313 | 0.0 | 5.02 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 2.99 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.11 Other | | 0.03069 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 154577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154577 -306.70852 -306.70852 58.81471 26.65195 -27.884128 177.67631 -306.70852 0 154600 -306.70894 -306.70894 -1.1301203 0.24695621 -2.6821647 -0.95515249 -306.70894 0 154700 -306.709 -306.709 0.77404176 -1.3052067 0.026987648 3.6003443 -306.709 0 154800 -306.709 -306.709 0.76566268 1.9361023 0.14499944 0.21588632 -306.709 0 154900 -306.709 -306.709 0.26285611 0.23530453 0.47659743 0.076666362 -306.709 0 155000 -306.709 -306.709 0.11006527 0.11728107 0.12150651 0.091408231 -306.709 0 155100 -306.709 -306.709 -0.044615686 -0.06269454 -0.022229023 -0.048923494 -306.709 0 155200 -306.709 -306.709 -0.00013962951 0.00076616031 -0.00054778648 -0.00063726237 -306.709 0 155300 -306.709 -306.709 -7.0359138e-08 -3.1037486e-07 2.4259388e-07 -1.4329643e-07 -306.709 0 155400 -306.709 -306.709 3.4257541e-07 1.6249379e-07 6.6907367e-07 1.9615878e-07 -306.709 0 155500 -306.709 -306.709 -7.3013371e-09 -1.0018078e-08 -2.3206075e-08 1.1320142e-08 -306.709 0 155600 -306.709 -306.709 -4.6141678e-09 -1.1862783e-08 1.2779973e-10 -2.1075202e-09 -306.709 0 155692 -306.709 -306.709 5.9009072e-09 2.7062803e-09 9.5505439e-09 5.4458973e-09 -306.709 0 Loop time of 1.10117 on 1 procs for 1115 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 = -306.708519383 -306.708998286 -306.708998286 Force two-norm initial, final = 0.226597 1.38594e-11 Force max component initial, final = 0.209787 1.12787e-11 Final line search alpha, max atom move = 1 1.12787e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94679 | 0.94679 | 0.94679 | 0.0 | 85.98 Neigh | 0.01308 | 0.01308 | 0.01308 | 0.0 | 1.19 Comm | 0.043222 | 0.043222 | 0.043222 | 0.0 | 3.93 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.10 Other | | 0.09681 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 33 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 : 155692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155692 -306.67466 -306.67466 165.47932 160.97046 1.5920254 333.87547 -306.67466 0 155700 -306.67563 -306.67563 64.769473 60.83572 69.348535 64.124164 -306.67563 0 155800 -306.67609 -306.67609 0.13843155 -2.0585181 -2.3388483 4.8126612 -306.67609 0 155900 -306.6761 -306.6761 0.15443702 0.25565657 0.11478786 0.092866644 -306.6761 0 156000 -306.6761 -306.6761 0.063395202 0.062585567 0.18601337 -0.058413329 -306.6761 0 156100 -306.6761 -306.6761 -0.004092223 -0.0047962785 -0.0016408205 -0.0058395701 -306.6761 0 156200 -306.6761 -306.6761 0.005993975 0.0043609286 0.010113972 0.0035070241 -306.6761 0 156264 -306.6761 -306.6761 0.00025958232 0.0003738516 0.0001813171 0.00022357827 -306.6761 0 Loop time of 0.654532 on 1 procs for 572 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 = -306.67465609 -306.676098567 -306.676098567 Force two-norm initial, final = 0.45497 5.75983e-07 Force max component initial, final = 0.394243 4.41493e-07 Final line search alpha, max atom move = 1 4.41493e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55382 | 0.55382 | 0.55382 | 0.0 | 84.61 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 2.10 Comm | 0.014387 | 0.014387 | 0.014387 | 0.0 | 2.20 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.07 Other | | 0.07201 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 33 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 : 156264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156264 -306.63354 -306.63354 243.0497 279.57319 19.570336 430.00557 -306.63354 0 156300 -306.63568 -306.63568 -40.061678 -8.1557512 -55.442749 -56.586533 -306.63568 0 156400 -306.6358 -306.6358 -19.624216 -22.259011 -45.551256 8.9376187 -306.6358 0 156500 -306.63582 -306.63582 -0.36105585 -1.1296751 0.45867029 -0.41216276 -306.63582 0 156600 -306.63582 -306.63582 -0.23420067 -0.088761371 -0.44168989 -0.17215075 -306.63582 0 156700 -306.63582 -306.63582 -0.0039342645 0.0034251037 -0.35996479 0.34473689 -306.63582 0 156800 -306.63582 -306.63582 0.02139212 -0.08415436 0.023626392 0.12470433 -306.63582 0 156900 -306.63582 -306.63582 -0.068383116 -0.052893719 0.0046074987 -0.15686313 -306.63582 0 157000 -306.63582 -306.63582 0.28617667 0.35044055 0.22649638 0.28159308 -306.63582 0 157100 -306.63582 -306.63582 0.0077006203 -0.024669842 0.028313048 0.019458654 -306.63582 0 157200 -306.63582 -306.63582 3.3353042e-05 8.8146751e-05 -0.00037065904 0.00038257142 -306.63582 0 157300 -306.63582 -306.63582 2.345989e-06 -1.6242546e-05 2.157689e-05 1.7036233e-06 -306.63582 0 157400 -306.63582 -306.63582 2.4063392e-09 1.3013782e-08 -4.0775681e-10 -5.3870076e-09 -306.63582 0 157458 -306.63582 -306.63582 -4.1616932e-09 -2.385234e-09 -3.7493375e-09 -6.3505081e-09 -306.63582 0 Loop time of 1.17952 on 1 procs for 1194 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 = -306.633541795 -306.635822561 -306.635822561 Force two-norm initial, final = 0.625411 1.65859e-11 Force max component initial, final = 0.507857 7.49987e-12 Final line search alpha, max atom move = 1 7.49987e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 87.24 Neigh | 0.02597 | 0.02597 | 0.02597 | 0.0 | 2.20 Comm | 0.030777 | 0.030777 | 0.030777 | 0.0 | 2.61 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.10 Other | | 0.09232 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 157458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157458 -306.5905 -306.5905 282.73486 347.40364 30.88315 469.91778 -306.5905 0 157500 -306.59299 -306.59299 -5.1066583 -30.022549 13.162581 1.5399932 -306.59299 0 157600 -306.59311 -306.59311 0.382652 -0.73306044 0.99816028 0.88285617 -306.59311 0 157700 -306.59312 -306.59312 0.025248631 0.033009814 0.034168461 0.0085676175 -306.59312 0 157800 -306.59312 -306.59312 -0.00457755 -0.00080363788 -0.007819113 -0.0051098992 -306.59312 0 157863 -306.59312 -306.59312 0.00086076549 0.001896478 -0.0008866297 0.0015724481 -306.59312 0 Loop time of 0.549844 on 1 procs for 405 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 = -306.590498679 -306.593115337 -306.593115337 Force two-norm initial, final = 0.709724 3.16081e-06 Force max component initial, final = 0.555163 2.24066e-06 Final line search alpha, max atom move = 1 2.24066e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4633 | 0.4633 | 0.4633 | 0.0 | 84.26 Neigh | 0.01438 | 0.01438 | 0.01438 | 0.0 | 2.62 Comm | 0.023087 | 0.023087 | 0.023087 | 0.0 | 4.20 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.08 Other | | 0.04858 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 157863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157863 -306.54941 -306.54941 286.48789 358.16515 36.344142 464.95439 -306.54941 0 157900 -306.55161 -306.55161 -52.657261 -54.682028 -65.448892 -37.840862 -306.55161 0 158000 -306.55183 -306.55183 2.6264877 1.8260156 3.456932 2.5965154 -306.55183 0 158100 -306.55184 -306.55184 0.1517745 0.17963332 0.050993667 0.22469652 -306.55184 0 158200 -306.55184 -306.55184 0.42997605 0.61302766 -0.41448855 1.091389 -306.55184 0 158300 -306.55184 -306.55184 -0.0062539533 0.063657911 -0.00052102155 -0.081898749 -306.55184 0 158400 -306.55184 -306.55184 0.00023071118 0.00037565032 0.0005148383 -0.00019835508 -306.55184 0 158500 -306.55184 -306.55184 0.00025899293 0.00031897601 5.0340568e-05 0.00040766221 -306.55184 0 158600 -306.55184 -306.55184 -7.3849172e-08 3.2664927e-06 -2.1521272e-06 -1.335913e-06 -306.55184 0 158700 -306.55184 -306.55184 -8.9510534e-10 -1.5452235e-09 -5.4775667e-09 4.3374742e-09 -306.55184 0 158788 -306.55184 -306.55184 2.8565015e-10 -3.6477515e-09 1.0031199e-09 3.501582e-09 -306.55184 0 Loop time of 0.843893 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.549409217 -306.551835519 -306.551835519 Force two-norm initial, final = 0.710488 6.33717e-12 Force max component initial, final = 0.549497 4.3113e-12 Final line search alpha, max atom move = 1 4.3113e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71132 | 0.71132 | 0.71132 | 0.0 | 84.29 Neigh | 0.034826 | 0.034826 | 0.034826 | 0.0 | 4.13 Comm | 0.024799 | 0.024799 | 0.024799 | 0.0 | 2.94 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.0719 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 158788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158788 -306.51288 -306.51288 261.66086 318.51774 34.460315 432.00451 -306.51288 0 158800 -306.51428 -306.51428 36.642505 4.2395591 51.632688 54.055268 -306.51428 0 158900 -306.51479 -306.51479 -0.84122042 -0.51361425 -1.6128342 -0.39721283 -306.51479 0 159000 -306.51479 -306.51479 -0.016202927 -0.13269857 0.1238883 -0.039798519 -306.51479 0 159100 -306.51479 -306.51479 0.053246499 0.063519391 0.13005489 -0.033834782 -306.51479 0 159200 -306.51479 -306.51479 0.63656638 0.56639885 0.71240572 0.63089457 -306.51479 0 159300 -306.51479 -306.51479 -0.041218669 -0.039669559 -0.02909131 -0.054895137 -306.51479 0 159400 -306.51479 -306.51479 -0.00010669639 -0.0076934914 0.00028341755 0.0070899846 -306.51479 0 159500 -306.51479 -306.51479 -0.044785386 -0.050094928 -0.040328149 -0.043933082 -306.51479 0 159538 -306.51479 -306.51479 -0.0021754138 -0.0020080207 -0.0013336496 -0.0031845709 -306.51479 0 Loop time of 0.700773 on 1 procs for 750 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 = -306.512883002 -306.514794291 -306.514794291 Force two-norm initial, final = 0.647385 5.29574e-06 Force max component initial, final = 0.51075 3.76509e-06 Final line search alpha, max atom move = 1 3.76509e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59764 | 0.59764 | 0.59764 | 0.0 | 85.28 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 3.55 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 2.83 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.10 Other | | 0.05755 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 159538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159538 -306.48268 -306.48268 216.9078 239.13481 27.962605 383.62599 -306.48268 0 159600 -306.48389 -306.48389 -4.0238172 -2.7627423 -3.3250491 -5.9836602 -306.48389 0 159700 -306.48397 -306.48397 -0.57389395 -0.90432972 0.4128632 -1.2302153 -306.48397 0 159800 -306.48397 -306.48397 1.418545 2.6840328 0.76627537 0.80532693 -306.48397 0 159900 -306.48397 -306.48397 -0.12697031 -0.33919011 0.039599658 -0.081320492 -306.48397 0 160000 -306.48397 -306.48397 -0.23157316 -0.37162225 -0.15695022 -0.16614702 -306.48397 0 160100 -306.48397 -306.48397 -0.062968439 -0.0094268988 -0.12176759 -0.05771083 -306.48397 0 160200 -306.48397 -306.48397 -0.011623864 -0.04965694 0.016058877 -0.0012735291 -306.48397 0 160300 -306.48397 -306.48397 0.0015326864 -0.010375843 0.0045072325 0.010466669 -306.48397 0 160400 -306.48397 -306.48397 -0.00031199139 -0.00030562063 -0.00031616539 -0.00031418815 -306.48397 0 160500 -306.48397 -306.48397 1.3017043e-07 2.4688747e-07 3.3434484e-07 -1.9072101e-07 -306.48397 0 160600 -306.48397 -306.48397 -8.5812605e-08 -4.7493843e-08 -8.700502e-08 -1.2293895e-07 -306.48397 0 160631 -306.48397 -306.48397 -6.1246699e-08 -2.2489779e-08 -7.1994712e-08 -8.9255605e-08 -306.48397 0 Loop time of 1.13737 on 1 procs for 1093 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 = -306.482676525 -306.483974165 -306.483974165 Force two-norm initial, final = 0.542809 1.38547e-10 Force max component initial, final = 0.453719 1.0556e-10 Final line search alpha, max atom move = 1 1.0556e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96098 | 0.96098 | 0.96098 | 0.0 | 84.49 Neigh | 0.040558 | 0.040558 | 0.040558 | 0.0 | 3.57 Comm | 0.030026 | 0.030026 | 0.030026 | 0.0 | 2.64 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.09 Other | | 0.1046 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 94 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160631 -306.45986 -306.45986 153.9134 125.69244 19.9273 316.12048 -306.45986 0 160700 -306.46052 -306.46052 -1.4666542 -3.4161344 -8.1685718 7.1847436 -306.46052 0 160800 -306.46057 -306.46057 0.076917656 0.38142999 0.21698611 -0.36766314 -306.46057 0 160900 -306.46057 -306.46057 -0.050480767 -0.062000794 0.012983044 -0.10242455 -306.46057 0 161000 -306.46057 -306.46057 0.0016160706 -0.014632847 0.010866963 0.0086140952 -306.46057 0 161100 -306.46057 -306.46057 3.981445e-05 -2.2164379e-05 9.4018507e-05 4.7589224e-05 -306.46057 0 161200 -306.46057 -306.46057 1.0620504e-08 6.8489459e-08 3.0956938e-07 -3.4619733e-07 -306.46057 0 161206 -306.46057 -306.46057 1.9050181e-07 -4.1983092e-07 2.1101395e-07 7.8032238e-07 -306.46057 0 Loop time of 0.532569 on 1 procs for 575 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 = -306.459856171 -306.460565711 -306.460565711 Force two-norm initial, final = 0.406471 1.08543e-09 Force max component initial, final = 0.374001 9.23103e-10 Final line search alpha, max atom move = 1 9.23103e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44138 | 0.44138 | 0.44138 | 0.0 | 82.88 Neigh | 0.030843 | 0.030843 | 0.030843 | 0.0 | 5.79 Comm | 0.015762 | 0.015762 | 0.015762 | 0.0 | 2.96 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.04396 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 161206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161206 -306.4445 -306.4445 69.906858 -18.706608 11.470386 216.9568 -306.4445 0 161300 -306.44477 -306.44477 5.1777258 -5.0888262 15.399908 5.2220961 -306.44477 0 161400 -306.44477 -306.44477 -0.91975187 -0.75493251 -1.0442297 -0.9600934 -306.44477 0 161500 -306.44477 -306.44477 -0.0010994532 -0.00042679607 -0.0014297901 -0.0014417733 -306.44477 0 161600 -306.44477 -306.44477 9.5995045e-08 1.1697534e-07 2.376311e-07 -6.6621307e-08 -306.44477 0 161700 -306.44477 -306.44477 2.8662558e-09 2.4666956e-08 -1.9472761e-08 3.4045725e-09 -306.44477 0 161754 -306.44477 -306.44477 2.2305471e-10 6.981736e-10 2.4502092e-09 -2.4792187e-09 -306.44477 0 Loop time of 0.588364 on 1 procs for 548 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 = -306.444503758 -306.444774927 -306.444774927 Force two-norm initial, final = 0.259452 6.9957e-12 Force max component initial, final = 0.256744 2.93338e-12 Final line search alpha, max atom move = 1 2.93338e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50933 | 0.50933 | 0.50933 | 0.0 | 86.57 Neigh | 0.009331 | 0.009331 | 0.009331 | 0.0 | 1.59 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 2.36 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.05516 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 161754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161754 -306.43599 -306.43599 -23.875471 -170.72063 3.5437406 95.550474 -306.43599 0 161800 -306.43617 -306.43617 5.5690546 16.362883 -1.4247931 1.7690736 -306.43617 0 161900 -306.43618 -306.43618 2.6974707 1.2709256 3.4574603 3.3640262 -306.43618 0 162000 -306.43618 -306.43618 0.12241769 0.29979931 0.029141639 0.038312121 -306.43618 0 162100 -306.43618 -306.43618 0.043418482 0.022987664 0.030082746 0.077185036 -306.43618 0 162200 -306.43618 -306.43618 0.00070213933 -0.095370992 0.092877475 0.004599935 -306.43618 0 162256 -306.43618 -306.43618 -0.0045512069 -0.0014092165 -0.011448797 -0.00079560758 -306.43618 0 Loop time of 0.447867 on 1 procs for 502 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 = -306.435990107 -306.436177521 -306.436177521 Force two-norm initial, final = 0.236063 1.57616e-05 Force max component initial, final = 0.202053 1.35489e-05 Final line search alpha, max atom move = 1 1.35489e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3883 | 0.3883 | 0.3883 | 0.0 | 86.70 Neigh | 0.0077145 | 0.0077145 | 0.0077145 | 0.0 | 1.72 Comm | 0.012513 | 0.012513 | 0.012513 | 0.0 | 2.79 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.03878 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 162256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162256 -306.4339 -306.4339 -108.56106 -295.43238 -3.1160515 -27.134742 -306.4339 0 162300 -306.43442 -306.43442 -16.260008 -16.493003 -11.866943 -20.420079 -306.43442 0 162400 -306.43444 -306.43444 -0.14928013 -0.97603654 1.4393323 -0.91113616 -306.43444 0 162500 -306.43444 -306.43444 0.017332745 -0.023406186 0.19849285 -0.12308843 -306.43444 0 162600 -306.43444 -306.43444 0.11776186 0.20280858 0.30998952 -0.15951251 -306.43444 0 162700 -306.43444 -306.43444 -0.0076631116 -0.079120614 -0.012537167 0.068668447 -306.43444 0 162800 -306.43444 -306.43444 -0.00019052859 0.0019123211 -0.0019404848 -0.00054342204 -306.43444 0 162900 -306.43444 -306.43444 -8.8100303e-07 -1.1729384e-06 -2.3047268e-05 2.1577197e-05 -306.43444 0 163000 -306.43444 -306.43444 -2.5831563e-07 -2.5222454e-07 -2.9505398e-07 -2.2766836e-07 -306.43444 0 163100 -306.43444 -306.43444 3.1028697e-09 7.1113672e-09 1.7376815e-09 4.5956023e-10 -306.43444 0 163200 -306.43444 -306.43444 1.007926e-09 2.8810434e-09 2.0053239e-09 -1.8625891e-09 -306.43444 0 163214 -306.43444 -306.43444 1.6746306e-09 -8.0532848e-10 1.1968375e-09 4.6323826e-09 -306.43444 0 Loop time of 0.905003 on 1 procs for 958 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 = -306.433897363 -306.434438712 -306.434438712 Force two-norm initial, final = 0.359566 6.13081e-12 Force max component initial, final = 0.349642 5.48114e-12 Final line search alpha, max atom move = 1 5.48114e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78824 | 0.78824 | 0.78824 | 0.0 | 87.10 Neigh | 0.01449 | 0.01449 | 0.01449 | 0.0 | 1.60 Comm | 0.024535 | 0.024535 | 0.024535 | 0.0 | 2.71 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.10 Other | | 0.07664 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 163214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163214 -306.43834 -306.43834 -171.51355 -367.89275 -7.5523977 -139.09549 -306.43834 0 163300 -306.43952 -306.43952 3.9228865 3.4658143 3.9370464 4.3657988 -306.43952 0 163400 -306.43954 -306.43954 -0.4190814 0.099403467 -0.63962627 -0.7170214 -306.43954 0 163500 -306.43954 -306.43954 -0.66194422 -0.90309621 -0.1859724 -0.89676404 -306.43954 0 163600 -306.43954 -306.43954 -0.081071825 -0.8485525 0.29507593 0.31026109 -306.43954 0 163700 -306.43954 -306.43954 -0.00019646885 0.00027521415 6.4696646e-06 -0.00087109037 -306.43954 0 163800 -306.43954 -306.43954 -5.3086051e-06 -4.003411e-05 -4.0265155e-05 6.437345e-05 -306.43954 0 163857 -306.43954 -306.43954 -0.00027513509 -0.00019007997 -0.00025933576 -0.00037598953 -306.43954 0 Loop time of 0.608971 on 1 procs for 643 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 = -306.438335374 -306.439541439 -306.439541439 Force two-norm initial, final = 0.47695 5.87741e-07 Force max component initial, final = 0.435314 4.44812e-07 Final line search alpha, max atom move = 1 4.44812e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51232 | 0.51232 | 0.51232 | 0.0 | 84.13 Neigh | 0.017809 | 0.017809 | 0.017809 | 0.0 | 2.92 Comm | 0.016591 | 0.016591 | 0.016591 | 0.0 | 2.72 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.10 Other | | 0.06154 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 163857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163857 -306.44942 -306.44942 -202.31606 -372.6833 -7.4628265 -226.80207 -306.44942 0 163900 -306.4512 -306.4512 -12.554528 -13.798976 -8.3701249 -15.494484 -306.4512 0 164000 -306.4513 -306.4513 -1.58362 -3.3163023 -1.0450515 -0.38950619 -306.4513 0 164100 -306.4513 -306.4513 0.44154206 0.19471478 0.25892579 0.87098562 -306.4513 0 164200 -306.4513 -306.4513 -0.050233548 0.053773407 -0.048680714 -0.15579334 -306.4513 0 164300 -306.4513 -306.4513 -0.23481302 -0.13579403 -0.16626945 -0.40237557 -306.4513 0 164400 -306.4513 -306.4513 -0.086881662 -0.082510797 -0.090217404 -0.087916783 -306.4513 0 164500 -306.4513 -306.4513 -0.26454285 -0.15532896 -0.40028141 -0.23801818 -306.4513 0 164600 -306.4513 -306.4513 -0.021917419 0.21708533 -0.30390905 0.021071464 -306.4513 0 164700 -306.4513 -306.4513 0.00014234332 0.0017046581 -0.0012008935 -7.6734667e-05 -306.4513 0 164800 -306.4513 -306.4513 -2.7867714e-07 7.5666859e-06 2.9970197e-06 -1.1399737e-05 -306.4513 0 164900 -306.4513 -306.4513 -4.8978372e-08 -1.3719858e-07 -4.1551995e-08 3.1815459e-08 -306.4513 0 165000 -306.4513 -306.4513 -6.3578322e-09 -1.470093e-08 4.1379931e-09 -8.5105603e-09 -306.4513 0 165100 -306.4513 -306.4513 -1.8046282e-09 1.6878229e-09 -5.2099646e-09 -1.8917429e-09 -306.4513 0 165161 -306.4513 -306.4513 1.6381824e-08 -4.2309793e-09 3.5458229e-08 1.7918222e-08 -306.4513 0 Loop time of 1.1882 on 1 procs for 1304 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 = -306.449419327 -306.451297846 -306.451297846 Force two-norm initial, final = 0.530011 4.77834e-11 Force max component initial, final = 0.440836 4.19121e-11 Final line search alpha, max atom move = 1 4.19121e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 86.91 Neigh | 0.021866 | 0.021866 | 0.021866 | 0.0 | 1.84 Comm | 0.033072 | 0.033072 | 0.033072 | 0.0 | 2.78 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.10 Other | | 0.09921 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 165161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165161 -306.46627 -306.46627 -194.42762 -307.07801 -3.5150178 -272.68984 -306.46627 0 165200 -306.46818 -306.46818 -5.9596811 14.159437 -13.875782 -18.162697 -306.46818 0 165300 -306.46839 -306.46839 1.6293817 2.9059622 1.8563696 0.12581324 -306.46839 0 165400 -306.4684 -306.4684 -0.48210455 -0.1748969 -0.75644863 -0.51496811 -306.4684 0 165500 -306.4684 -306.4684 0.39922497 0.76013501 0.12205639 0.31548352 -306.4684 0 165600 -306.4684 -306.4684 -0.20330213 -0.20406905 -0.16926982 -0.23656752 -306.4684 0 165700 -306.4684 -306.4684 -0.0085362395 0.010316358 -0.047977643 0.012052566 -306.4684 0 165800 -306.4684 -306.4684 -0.00051010671 -0.0015037558 0.00068038611 -0.00070695044 -306.4684 0 165900 -306.4684 -306.4684 -0.00014655902 -0.0002044078 -7.5383969e-05 -0.00015988529 -306.4684 0 166000 -306.4684 -306.4684 4.1646732e-08 4.1908069e-08 4.2804434e-08 4.0227693e-08 -306.4684 0 166100 -306.4684 -306.4684 1.1961339e-09 -1.0135369e-08 9.4396299e-09 4.2841412e-09 -306.4684 0 166175 -306.4684 -306.4684 -1.1790951e-09 -5.0401257e-10 9.5552002e-10 -3.9887928e-09 -306.4684 0 Loop time of 1.03807 on 1 procs for 1014 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 = -306.466267307 -306.468396552 -306.468396552 Force two-norm initial, final = 0.500862 5.32906e-12 Force max component initial, final = 0.36308 4.71637e-12 Final line search alpha, max atom move = 1 4.71637e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87739 | 0.87739 | 0.87739 | 0.0 | 84.52 Neigh | 0.026488 | 0.026488 | 0.026488 | 0.0 | 2.55 Comm | 0.042417 | 0.042417 | 0.042417 | 0.0 | 4.09 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.09 Other | | 0.0906 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 166175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166175 -306.48581 -306.48581 -146.84046 -186.066 3.5634265 -258.01881 -306.48581 0 166200 -306.48709 -306.48709 -7.5452757 -3.0623888 -20.415096 0.84165763 -306.48709 0 166300 -306.48743 -306.48743 -3.9108143 -1.4480831 -7.5970961 -2.6872638 -306.48743 0 166400 -306.48746 -306.48746 -0.53272567 2.2191026 -1.288098 -2.5291816 -306.48746 0 166500 -306.48746 -306.48746 0.51174462 0.46809292 0.62237838 0.44476257 -306.48746 0 166600 -306.48746 -306.48746 -0.0029166181 -0.0043913003 0.00073716214 -0.0050957162 -306.48746 0 166700 -306.48746 -306.48746 0.00094400136 0.0013555752 0.00048937299 0.00098705591 -306.48746 0 166800 -306.48746 -306.48746 -7.5339874e-07 -1.6118474e-08 -2.1259136e-06 -1.1816417e-07 -306.48746 0 166900 -306.48746 -306.48746 5.1052138e-08 1.1195977e-08 5.0635841e-08 9.1324595e-08 -306.48746 0 167000 -306.48746 -306.48746 -6.4935599e-09 -6.526735e-09 -9.5078225e-09 -3.4461223e-09 -306.48746 0 167038 -306.48746 -306.48746 2.0882561e-09 7.6760822e-09 3.9021196e-09 -5.3134333e-09 -306.48746 0 Loop time of 0.840524 on 1 procs for 863 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 = -306.485807029 -306.487459868 -306.487459868 Force two-norm initial, final = 0.390698 1.41809e-11 Force max component initial, final = 0.30494 9.06983e-12 Final line search alpha, max atom move = 1 9.06983e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69068 | 0.69068 | 0.69068 | 0.0 | 82.17 Neigh | 0.040592 | 0.040592 | 0.040592 | 0.0 | 4.83 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 2.68 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.10 Other | | 0.08573 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 167038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167038 -306.50218 -306.50218 -65.980395 -46.367718 19.91375 -171.48722 -306.50218 0 167100 -306.50282 -306.50282 -0.95918926 1.4800264 -3.4354576 -0.92213662 -306.50282 0 167200 -306.50286 -306.50286 -2.6191051 -6.9020123 -5.9099851 4.9546821 -306.50286 0 167300 -306.50286 -306.50286 0.019952119 0.004109459 -0.052496026 0.10824292 -306.50286 0 167400 -306.50286 -306.50286 0.0030656947 0.02180151 -0.00037647834 -0.012227948 -306.50286 0 167500 -306.50286 -306.50286 0.00032539366 4.2136702e-05 0.00033194634 0.00060209793 -306.50286 0 167600 -306.50286 -306.50286 6.9429293e-08 5.0658884e-07 -8.9650379e-07 5.9820283e-07 -306.50286 0 167700 -306.50286 -306.50286 9.5714907e-09 -2.1304968e-08 -3.0819314e-09 5.3101371e-08 -306.50286 0 167800 -306.50286 -306.50286 -1.1152668e-08 9.9914822e-09 -2.5569645e-08 -1.7879839e-08 -306.50286 0 167845 -306.50286 -306.50286 4.8741038e-10 8.0788041e-09 -6.1300692e-09 -4.8650374e-10 -306.50286 0 Loop time of 0.88566 on 1 procs for 807 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 = -306.502177313 -306.502862327 -306.502862327 Force two-norm initial, final = 0.221969 1.29402e-11 Force max component initial, final = 0.2026 9.5425e-12 Final line search alpha, max atom move = 1 9.5425e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7077 | 0.7077 | 0.7077 | 0.0 | 79.91 Neigh | 0.04834 | 0.04834 | 0.04834 | 0.0 | 5.46 Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 2.31 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.09 Other | | 0.1082 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167845 -306.50819 -306.50819 27.790848 62.613871 43.338618 -22.579946 -306.50819 0 167900 -306.50824 -306.50824 3.5336906 13.199247 -3.2324596 0.63428407 -306.50824 0 168000 -306.50825 -306.50825 -0.58622481 -0.57611889 -0.46576663 -0.7167889 -306.50825 0 168100 -306.50825 -306.50825 0.86090066 0.15875779 1.1313825 1.2925617 -306.50825 0 168200 -306.50825 -306.50825 0.027106661 -0.14474069 -0.016067777 0.24212845 -306.50825 0 168300 -306.50825 -306.50825 7.6901817e-05 -0.0010916598 -0.00039608304 0.0017184483 -306.50825 0 168400 -306.50825 -306.50825 -0.00019334815 -0.00010057408 5.2267056e-05 -0.00053173744 -306.50825 0 168434 -306.50825 -306.50825 2.9961686e-05 3.3659946e-06 -2.2859545e-05 0.00010937861 -306.50825 0 Loop time of 0.655063 on 1 procs for 589 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 = -306.508192862 -306.50825135 -306.50825135 Force two-norm initial, final = 0.0958868 1.63466e-07 Force max component initial, final = 0.0739597 1.29213e-07 Final line search alpha, max atom move = 1 1.29213e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56641 | 0.56641 | 0.56641 | 0.0 | 86.47 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 1.81 Comm | 0.020918 | 0.020918 | 0.020918 | 0.0 | 3.19 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05517 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 168434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168434 -306.49904 -306.49904 116.48355 120.70537 68.566644 160.17862 -306.49904 0 168500 -306.49958 -306.49958 -2.5092022 -4.095408 -1.9714222 -1.4607766 -306.49958 0 168600 -306.49962 -306.49962 0.10920709 -0.16408668 0.23715915 0.2545488 -306.49962 0 168700 -306.49962 -306.49962 -0.025176503 -0.23803105 0.046703728 0.11579781 -306.49962 0 168800 -306.49962 -306.49962 0.45963695 0.43272414 0.85185983 0.094326886 -306.49962 0 168900 -306.49962 -306.49962 -0.0034619928 -0.044790437 -0.054747323 0.089151782 -306.49962 0 169000 -306.49962 -306.49962 0.0083479767 0.0089966812 0.0076477949 0.0083994539 -306.49962 0 169100 -306.49962 -306.49962 -1.3593767e-06 -3.4621547e-06 8.684123e-06 -9.3000985e-06 -306.49962 0 169200 -306.49962 -306.49962 6.4016795e-08 -3.7110271e-07 4.9873646e-07 6.441663e-08 -306.49962 0 169300 -306.49962 -306.49962 2.8858781e-08 2.8100264e-08 4.7338082e-08 1.1137999e-08 -306.49962 0 169400 -306.49962 -306.49962 1.3504638e-08 8.1176812e-09 1.993364e-08 1.2462592e-08 -306.49962 0 169499 -306.49962 -306.49962 -2.7598819e-09 -4.9262632e-09 -2.2706028e-09 -1.0827796e-09 -306.49962 0 Loop time of 1.13291 on 1 procs for 1065 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 = -306.499044144 -306.499620808 -306.499620808 Force two-norm initial, final = 0.259018 7.12413e-12 Force max component initial, final = 0.189207 5.82028e-12 Final line search alpha, max atom move = 1 5.82028e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99418 | 0.99418 | 0.99418 | 0.0 | 87.75 Neigh | 0.018723 | 0.018723 | 0.018723 | 0.0 | 1.65 Comm | 0.028849 | 0.028849 | 0.028849 | 0.0 | 2.55 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.10 Other | | 0.08986 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169499 -306.47535 -306.47535 192.27373 146.24121 93.138852 337.44113 -306.47535 0 169500 -306.47541 -306.47541 -73.454114 -106.66653 -138.50728 24.811466 -306.47541 0 169600 -306.47767 -306.47767 18.959869 -2.4443741 34.127208 25.196775 -306.47767 0 169700 -306.47773 -306.47773 -0.25147203 0.48331427 1.0470477 -2.284778 -306.47773 0 169800 -306.47773 -306.47773 -0.0021441063 -0.00073887109 0.006235447 -0.011928895 -306.47773 0 169900 -306.47773 -306.47773 -0.00077893111 -0.0017753985 -0.0006525991 9.1204252e-05 -306.47773 0 170000 -306.47773 -306.47773 -7.5257155e-05 3.9257207e-05 -0.00018423956 -8.0789108e-05 -306.47773 0 170021 -306.47773 -306.47773 4.8610246e-05 2.9900011e-05 7.6085559e-05 3.9845168e-05 -306.47773 0 Loop time of 0.646351 on 1 procs for 522 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 = -306.475352187 -306.477727758 -306.477727758 Force two-norm initial, final = 0.468546 3.55511e-07 Force max component initial, final = 0.398686 8.9937e-08 Final line search alpha, max atom move = 1 8.9937e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51681 | 0.51681 | 0.51681 | 0.0 | 79.96 Neigh | 0.049217 | 0.049217 | 0.049217 | 0.0 | 7.61 Comm | 0.033464 | 0.033464 | 0.033464 | 0.0 | 5.18 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.04616 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170021 -306.44302 -306.44302 243.16121 149.64306 114.00555 465.83502 -306.44302 0 170100 -306.44742 -306.44742 -7.9977089 -7.5151381 -6.7086756 -9.769313 -306.44742 0 170200 -306.44763 -306.44763 -2.0773175 -1.2512426 1.341222 -6.3219318 -306.44763 0 170300 -306.44764 -306.44764 -0.45360778 -0.32466287 -0.39112341 -0.64503704 -306.44764 0 170400 -306.44764 -306.44764 -0.1054144 -0.082115883 -0.28544893 0.051321612 -306.44764 0 170500 -306.44764 -306.44764 -0.048569892 -0.04115476 -0.030174221 -0.074380694 -306.44764 0 170600 -306.44764 -306.44764 0.0014668128 0.0019610022 0.00083105716 0.001608379 -306.44764 0 170700 -306.44764 -306.44764 4.9750159e-05 -3.4944866e-05 0.00016374039 2.0454953e-05 -306.44764 0 170800 -306.44764 -306.44764 -5.2984936e-08 -7.7941688e-08 -1.4511375e-07 6.4100626e-08 -306.44764 0 170892 -306.44764 -306.44764 -3.6546362e-08 -7.4058027e-09 -7.7340769e-08 -2.4892513e-08 -306.44764 0 Loop time of 0.909399 on 1 procs for 871 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 = -306.443021188 -306.44763828 -306.44763828 Force two-norm initial, final = 0.624938 9.75938e-11 Force max component initial, final = 0.550613 9.14687e-11 Final line search alpha, max atom move = 1 9.14687e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76968 | 0.76968 | 0.76968 | 0.0 | 84.64 Neigh | 0.033257 | 0.033257 | 0.033257 | 0.0 | 3.66 Comm | 0.026878 | 0.026878 | 0.026878 | 0.0 | 2.96 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.10 Other | | 0.07855 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 170892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170892 -306.4095 -306.4095 263.211 140.13819 129.10048 520.39433 -306.4095 0 170900 -306.41327 -306.41327 147.47768 304.16802 217.79068 -79.525664 -306.41327 0 171000 -306.41551 -306.41551 -3.9349971 -24.281485 -4.733276 17.20977 -306.41551 0 171100 -306.41559 -306.41559 0.69429103 0.22142212 0.91829554 0.94315542 -306.41559 0 171200 -306.41559 -306.41559 0.53381051 0.16890605 1.001007 0.43151854 -306.41559 0 171300 -306.41559 -306.41559 0.89159803 0.54732508 0.43253073 1.6949383 -306.41559 0 171400 -306.41559 -306.41559 0.10255797 0.19568902 -0.072227825 0.18421271 -306.41559 0 171500 -306.41559 -306.41559 0.025438092 0.051137424 0.019440434 0.0057364192 -306.41559 0 171600 -306.41559 -306.41559 0.0030705738 -0.0067670212 0.0011214704 0.014857272 -306.41559 0 Loop time of 0.843932 on 1 procs for 708 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 = -306.409499913 -306.415587408 -306.415587408 Force two-norm initial, final = 0.695104 2.42902e-05 Force max component initial, final = 0.615436 1.75678e-05 Final line search alpha, max atom move = 1 1.75678e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71467 | 0.71467 | 0.71467 | 0.0 | 84.68 Neigh | 0.045672 | 0.045672 | 0.045672 | 0.0 | 5.41 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 2.55 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.08 Other | | 0.06124 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 171600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171600 -306.37978 -306.37978 254.3808 122.02491 134.05475 507.06273 -306.37978 0 171700 -306.38597 -306.38597 7.3305217 9.4029117 5.8874116 6.7012417 -306.38597 0 171800 -306.38606 -306.38606 0.42604708 0.19669148 0.64793935 0.43351039 -306.38606 0 171900 -306.38606 -306.38606 0.87819715 1.9840558 0.10544974 0.54508589 -306.38606 0 172000 -306.38606 -306.38606 -0.21304072 -0.12079292 -0.30722967 -0.21109956 -306.38606 0 172100 -306.38606 -306.38606 0.16327495 0.083509639 0.085188214 0.321127 -306.38606 0 172200 -306.38606 -306.38606 -0.056710135 -0.078270839 -0.015137265 -0.076722302 -306.38606 0 172300 -306.38606 -306.38606 -0.090658066 -0.019332644 -0.26428893 0.011647374 -306.38606 0 172400 -306.38606 -306.38606 6.5806931e-05 0.00038680769 -0.00068093299 0.00049154609 -306.38606 0 172500 -306.38606 -306.38606 -9.884575e-06 2.3612723e-06 -1.3453554e-05 -1.8561443e-05 -306.38606 0 172591 -306.38606 -306.38606 -1.4870143e-07 -7.6505364e-07 1.0176825e-06 -6.9873315e-07 -306.38606 0 Loop time of 1.30757 on 1 procs for 991 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 = -306.379775928 -306.386063188 -306.386063188 Force two-norm initial, final = 0.68299 1.72458e-09 Force max component initial, final = 0.600018 1.20484e-09 Final line search alpha, max atom move = 1 1.20484e-09 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 85.85 Neigh | 0.044926 | 0.044926 | 0.044926 | 0.0 | 3.44 Comm | 0.029015 | 0.029015 | 0.029015 | 0.0 | 2.22 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.08 Other | | 0.1099 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 172591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172591 -306.35551 -306.35551 227.2221 98.943524 127.40736 455.3154 -306.35551 0 172600 -306.35994 -306.35994 -197.17055 5.5859141 -232.41893 -364.67864 -306.35994 0 172700 -306.36111 -306.36111 -0.050359053 2.4377433 -0.075563446 -2.513257 -306.36111 0 172800 -306.36112 -306.36112 -0.82789323 -0.43391894 -0.63232181 -1.4174389 -306.36112 0 172900 -306.36112 -306.36112 -0.65883779 -0.40273953 -0.96765433 -0.6061195 -306.36112 0 173000 -306.36112 -306.36112 -0.99962748 -1.1971354 -0.79351843 -1.0082286 -306.36112 0 173100 -306.36112 -306.36112 -0.014332822 0.056776562 -0.091790046 -0.0079849833 -306.36112 0 173200 -306.36112 -306.36112 -0.041775985 -0.01664923 -0.027012192 -0.081666534 -306.36112 0 173300 -306.36112 -306.36112 -0.10708541 -0.098031838 -0.087545098 -0.1356793 -306.36112 0 173400 -306.36112 -306.36112 0.00037842592 0.00081025175 0.00093862914 -0.00061360314 -306.36112 0 173500 -306.36112 -306.36112 -9.5544016e-06 -1.117247e-05 -9.5199373e-06 -7.970798e-06 -306.36112 0 173600 -306.36112 -306.36112 3.0376356e-08 -1.9683315e-07 3.1373737e-07 -2.5775149e-08 -306.36112 0 173700 -306.36112 -306.36112 2.2825574e-08 6.5461895e-08 6.5233765e-09 -3.5085485e-09 -306.36112 0 173726 -306.36112 -306.36112 1.8113413e-08 1.7418864e-08 2.3083452e-08 1.3837923e-08 -306.36112 0 Loop time of 1.90953 on 1 procs for 1135 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 = -306.355507168 -306.361120026 -306.361120026 Force two-norm initial, final = 0.62132 3.8079e-11 Force max component initial, final = 0.539078 2.73409e-11 Final line search alpha, max atom move = 1 2.73409e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.656 | 1.656 | 1.656 | 0.0 | 86.72 Neigh | 0.039275 | 0.039275 | 0.039275 | 0.0 | 2.06 Comm | 0.058881 | 0.058881 | 0.058881 | 0.0 | 3.08 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.06 Other | | 0.154 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 173726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173726 -306.33657 -306.33657 195.36916 77.566836 111.26554 397.27511 -306.33657 0 173800 -306.34112 -306.34112 -5.6992216 -2.5047191 -9.7268058 -4.8661399 -306.34112 0 173900 -306.34122 -306.34122 3.0603495 4.6409418 5.5405117 -1.0004051 -306.34122 0 174000 -306.34122 -306.34122 0.52570569 0.62296193 0.022315043 0.93184011 -306.34122 0 174100 -306.34122 -306.34122 1.5324615 1.3669302 1.8430589 1.3873953 -306.34122 0 174200 -306.34122 -306.34122 0.11092877 -0.024865468 -0.00011299165 0.35776477 -306.34122 0 174300 -306.34122 -306.34122 0.0047127041 0.005026931 0.004609073 0.0045021085 -306.34122 0 174383 -306.34122 -306.34122 -0.019005333 -0.017147083 -0.024069156 -0.01579976 -306.34122 0 Loop time of 1.10676 on 1 procs for 657 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 = -306.33657078 -306.341217828 -306.341217828 Force two-norm initial, final = 0.547511 3.98919e-05 Force max component initial, final = 0.470582 2.85197e-05 Final line search alpha, max atom move = 1 2.85197e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95109 | 0.95109 | 0.95109 | 0.0 | 85.93 Neigh | 0.052836 | 0.052836 | 0.052836 | 0.0 | 4.77 Comm | 0.022391 | 0.022391 | 0.022391 | 0.0 | 2.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.06 Other | | 0.0797 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 174383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174383 -306.32235 -306.32235 174.51954 78.634782 88.631761 356.29208 -306.32235 0 174400 -306.32567 -306.32567 -6.8572663 12.171352 -35.381394 2.6382429 -306.32567 0 174500 -306.3261 -306.3261 -1.2006938 -2.0216086 -1.3043335 -0.27613934 -306.3261 0 174600 -306.32611 -306.32611 -0.0019789697 0.17642617 0.012771266 -0.19513434 -306.32611 0 174700 -306.32611 -306.32611 0.23040021 0.29458279 0.2059934 0.19062445 -306.32611 0 174800 -306.32611 -306.32611 0.017319346 0.011046637 0.020980642 0.019930761 -306.32611 0 174900 -306.32611 -306.32611 8.1345305e-06 1.1209077e-05 2.3087304e-07 1.2963641e-05 -306.32611 0 174989 -306.32611 -306.32611 -1.2124948e-06 -1.3408519e-06 -1.0598194e-06 -1.2368132e-06 -306.32611 0 Loop time of 0.582283 on 1 procs for 606 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 = -306.322345607 -306.326106692 -306.326106692 Force two-norm initial, final = 0.492272 2.55414e-09 Force max component initial, final = 0.422205 1.58951e-09 Final line search alpha, max atom move = 1 1.58951e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4813 | 0.4813 | 0.4813 | 0.0 | 82.66 Neigh | 0.026011 | 0.026011 | 0.026011 | 0.0 | 4.47 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 2.79 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.10 Other | | 0.05806 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 174989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174989 -306.31209 -306.31209 169.01727 106.22808 62.348313 338.47541 -306.31209 0 175000 -306.31464 -306.31464 31.839986 21.018189 43.279077 31.222692 -306.31464 0 175100 -306.31512 -306.31512 2.1356573 8.0745025 -4.7443156 3.0767851 -306.31512 0 175200 -306.31513 -306.31513 0.96135025 0.70230438 1.7605546 0.42119176 -306.31513 0 175300 -306.31513 -306.31513 1.5187541 -0.059341057 2.741742 1.8738615 -306.31513 0 175400 -306.31514 -306.31514 -0.093939191 -0.22474711 -0.059999234 0.0029287691 -306.31514 0 175500 -306.31514 -306.31514 0.0087360584 0.0044816122 0.0069691357 0.014757427 -306.31514 0 175600 -306.31514 -306.31514 0.00096302184 0.00085305731 0.00091585522 0.001120153 -306.31514 0 175700 -306.31514 -306.31514 2.3206073e-05 0.00020970259 -0.00014387046 3.7860943e-06 -306.31514 0 175800 -306.31514 -306.31514 2.4044718e-09 -6.8145969e-09 1.9413165e-08 -5.3851525e-09 -306.31514 0 175897 -306.31514 -306.31514 -1.9324356e-09 -5.5027003e-09 2.7533134e-10 -5.6993797e-10 -306.31514 0 Loop time of 1.22871 on 1 procs for 908 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 = -306.312085471 -306.315138362 -306.315138362 Force two-norm initial, final = 0.467326 7.91833e-12 Force max component initial, final = 0.401233 6.52492e-12 Final line search alpha, max atom move = 1 6.52492e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 83.00 Neigh | 0.049911 | 0.049911 | 0.049911 | 0.0 | 4.06 Comm | 0.02551 | 0.02551 | 0.02551 | 0.0 | 2.08 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.08 Other | | 0.1324 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 175897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175897 -306.30511 -306.30511 165.06456 132.59731 34.264195 328.33216 -306.30511 0 175900 -306.30536 -306.30536 332.13422 319.86684 323.99708 352.53875 -306.30536 0 176000 -306.30752 -306.30752 -9.9742975 -24.603139 7.2899767 -12.609731 -306.30752 0 176100 -306.30753 -306.30753 1.414567 1.7456157 0.4873042 2.0107811 -306.30753 0 176200 -306.30753 -306.30753 -0.049230294 -0.19273816 -0.071995745 0.11704302 -306.30753 0 176300 -306.30753 -306.30753 -0.0027576988 0.012430593 -0.034344405 0.013640716 -306.30753 0 176308 -306.30753 -306.30753 -0.010571561 -0.011492816 -0.0070234514 -0.013198417 -306.30753 0 Loop time of 0.425582 on 1 procs for 411 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 = -306.305110384 -306.307526295 -306.307526295 Force two-norm initial, final = 0.453515 4.00429e-05 Force max component initial, final = 0.389337 1.56511e-05 Final line search alpha, max atom move = 1 1.56511e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35592 | 0.35592 | 0.35592 | 0.0 | 83.63 Neigh | 0.018727 | 0.018727 | 0.018727 | 0.0 | 4.40 Comm | 0.012145 | 0.012145 | 0.012145 | 0.0 | 2.85 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.09 Other | | 0.03829 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 37 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 : 176308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176308 -306.30059 -306.30059 149.72413 138.59281 6.5483242 304.03126 -306.30059 0 176400 -306.30234 -306.30234 -0.66253885 -0.87067121 -0.21404923 -0.90289612 -306.30234 0 176500 -306.30235 -306.30235 -0.41217061 -0.14216712 -0.83855607 -0.25578865 -306.30235 0 176600 -306.30235 -306.30235 -0.42370621 -0.53865196 -0.27276562 -0.45970106 -306.30235 0 176700 -306.30235 -306.30235 0.029470096 0.018088442 0.034660414 0.035661431 -306.30235 0 176800 -306.30235 -306.30235 -0.0046222514 -0.0045062368 -0.0046077197 -0.0047527976 -306.30235 0 176900 -306.30235 -306.30235 1.2892016e-05 8.743747e-06 2.2993548e-05 6.9387546e-06 -306.30235 0 177000 -306.30235 -306.30235 -1.0725252e-08 -1.4635525e-07 7.6715139e-08 3.7464357e-08 -306.30235 0 177099 -306.30235 -306.30235 -7.4042142e-09 1.0300431e-10 -8.2503335e-09 -1.4065314e-08 -306.30235 0 Loop time of 0.801404 on 1 procs for 791 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 = -306.300586879 -306.302352381 -306.302352381 Force two-norm initial, final = 0.420348 2.1951e-11 Force max component initial, final = 0.360634 1.66841e-11 Final line search alpha, max atom move = 1 1.66841e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69027 | 0.69027 | 0.69027 | 0.0 | 86.13 Neigh | 0.013653 | 0.013653 | 0.013653 | 0.0 | 1.70 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 2.89 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.10 Other | | 0.07337 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177099 -306.29746 -306.29746 121.59011 122.23093 -16.623379 259.16277 -306.29746 0 177100 -306.2975 -306.2975 -91.821922 -91.576147 -166.44472 -17.444897 -306.2975 0 177200 -306.2986 -306.2986 -0.2079389 -0.054058543 -2.3589679 1.7892097 -306.2986 0 177300 -306.2986 -306.2986 0.89022989 0.10204418 0.54241775 2.0262278 -306.2986 0 177400 -306.2986 -306.2986 -0.021154373 -0.015294144 -0.023916948 -0.024252029 -306.2986 0 177406 -306.2986 -306.2986 -0.042563158 -0.042135627 -0.052529161 -0.033024685 -306.2986 0 Loop time of 0.343565 on 1 procs for 307 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 = -306.297458213 -306.298602245 -306.298602245 Force two-norm initial, final = 0.358223 9.48077e-05 Force max component initial, final = 0.307497 6.23468e-05 Final line search alpha, max atom move = 1 6.23468e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27778 | 0.27778 | 0.27778 | 0.0 | 80.85 Neigh | 0.027548 | 0.027548 | 0.027548 | 0.0 | 8.02 Comm | 0.010342 | 0.010342 | 0.010342 | 0.0 | 3.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.09 Other | | 0.02751 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 177406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177406 -306.29491 -306.29491 88.637139 94.526346 -31.505377 202.89045 -306.29491 0 177500 -306.29555 -306.29555 4.1688515 12.604674 0.31730483 -0.41542415 -306.29555 0 177600 -306.29556 -306.29556 -1.0645868 -1.0558308 -1.2071248 -0.93080477 -306.29556 0 177700 -306.29556 -306.29556 -0.013434665 0.048196344 -0.073029615 -0.015470724 -306.29556 0 177800 -306.29556 -306.29556 -0.00026637505 -0.0012163843 0.0034516287 -0.0030343696 -306.29556 0 177900 -306.29556 -306.29556 -3.412544e-05 8.0744508e-05 -0.00049435356 0.00031123273 -306.29556 0 178000 -306.29556 -306.29556 -3.9825111e-05 -2.4067223e-05 -7.4472653e-05 -2.0935459e-05 -306.29556 0 178100 -306.29556 -306.29556 -3.725819e-07 -3.0524128e-07 -3.5899344e-07 -4.5351099e-07 -306.29556 0 178200 -306.29556 -306.29556 1.5877196e-08 1.0200206e-08 7.4108786e-09 3.0020504e-08 -306.29556 0 178246 -306.29556 -306.29556 2.9689929e-08 3.0499307e-08 2.9492361e-08 2.907812e-08 -306.29556 0 Loop time of 1.1612 on 1 procs for 840 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 = -306.294912144 -306.295556643 -306.295556643 Force two-norm initial, final = 0.280611 6.24739e-11 Force max component initial, final = 0.240783 3.61976e-11 Final line search alpha, max atom move = 1 3.61976e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92035 | 0.92035 | 0.92035 | 0.0 | 79.26 Neigh | 0.030294 | 0.030294 | 0.030294 | 0.0 | 2.61 Comm | 0.051864 | 0.051864 | 0.051864 | 0.0 | 4.47 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.1577 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 178246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178246 -306.29287 -306.29287 59.222602 68.940934 -37.224623 145.9515 -306.29287 0 178300 -306.29316 -306.29316 0.76593274 4.9360413 -4.1729289 1.5346858 -306.29316 0 178400 -306.29317 -306.29317 1.3167429 1.191076 0.96042198 1.7987308 -306.29317 0 178500 -306.29317 -306.29317 1.1566545 1.463366 0.77877051 1.2278271 -306.29317 0 178600 -306.29317 -306.29317 -0.32723442 0.50897446 -0.24327849 -1.2473992 -306.29317 0 178700 -306.29317 -306.29317 0.0022417183 0.0045220527 0.016085958 -0.013882856 -306.29317 0 178800 -306.29317 -306.29317 0.00049668422 -0.0017062138 0.00015085046 0.0030454159 -306.29317 0 178867 -306.29317 -306.29317 -2.6949634e-05 -0.00032491905 0.00046920874 -0.00022513859 -306.29317 0 Loop time of 0.606876 on 1 procs for 621 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292871938 -306.293173226 -306.293173226 Force two-norm initial, final = 0.204124 7.36376e-07 Force max component initial, final = 0.173237 5.57044e-07 Final line search alpha, max atom move = 1 5.57044e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52015 | 0.52015 | 0.52015 | 0.0 | 85.71 Neigh | 0.01187 | 0.01187 | 0.01187 | 0.0 | 1.96 Comm | 0.01794 | 0.01794 | 0.01794 | 0.0 | 2.96 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.12 Other | | 0.05606 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 178867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178867 -306.29176 -306.29176 35.197839 53.303787 -35.787864 88.077594 -306.29176 0 178900 -306.29184 -306.29184 -5.6182567 -6.7892346 4.4046698 -14.470205 -306.29184 0 179000 -306.29185 -306.29185 -0.37790755 -0.54764748 -0.29054587 -0.29552929 -306.29185 0 179100 -306.29185 -306.29185 -0.23434507 -0.25279724 -0.33742696 -0.11281102 -306.29185 0 179200 -306.29185 -306.29185 -0.059030519 -0.044571218 -0.060251591 -0.072268749 -306.29185 0 179300 -306.29185 -306.29185 -0.047329058 -0.036868556 -0.068805788 -0.03631283 -306.29185 0 179400 -306.29185 -306.29185 -3.6676798e-06 3.7115114e-07 1.0468544e-06 -1.2421045e-05 -306.29185 0 179500 -306.29185 -306.29185 1.0878537e-06 1.0762734e-06 1.2525673e-06 9.3472035e-07 -306.29185 0 179580 -306.29185 -306.29185 1.8753797e-08 -2.6412368e-07 1.0880032e-07 2.1158475e-07 -306.29185 0 Loop time of 0.659386 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 = -306.291759366 -306.291854579 -306.291854579 Force two-norm initial, final = 0.132582 4.27138e-10 Force max component initial, final = 0.104555 3.13534e-10 Final line search alpha, max atom move = 1 3.13534e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57248 | 0.57248 | 0.57248 | 0.0 | 86.82 Neigh | 0.0064976 | 0.0064976 | 0.0064976 | 0.0 | 0.99 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 2.84 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.10 Other | | 0.06084 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 179580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179580 -306.29173 -306.29173 11.475141 40.762622 -31.635232 25.298033 -306.29173 0 179600 -306.29174 -306.29174 0.40104434 0.027951691 0.24923059 0.92595073 -306.29174 0 179700 -306.29174 -306.29174 0.48138792 0.41744142 0.21437387 0.81234846 -306.29174 0 179800 -306.29174 -306.29174 0.52995091 0.3873484 0.12712082 1.0753835 -306.29174 0 179900 -306.29174 -306.29174 0.41804442 0.52916889 0.029687515 0.69527685 -306.29174 0 180000 -306.29174 -306.29174 0.0022861345 0.0114729 -0.018028642 0.013414145 -306.29174 0 180100 -306.29174 -306.29174 -0.00037570809 -0.00038151451 -0.00045418118 -0.00029142857 -306.29174 0 180149 -306.29174 -306.29174 1.5678132e-06 1.4576815e-05 -7.3839815e-06 -2.4893936e-06 -306.29174 0 Loop time of 0.771068 on 1 procs for 569 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 = -306.291728802 -306.29173878 -306.29173878 Force two-norm initial, final = 0.068635 3.17952e-08 Force max component initial, final = 0.0483915 1.73042e-08 Final line search alpha, max atom move = 1 1.73042e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68333 | 0.68333 | 0.68333 | 0.0 | 88.62 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Comm | 0.04215 | 0.04215 | 0.04215 | 0.0 | 5.47 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.07 Other | | 0.04421 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 180149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180149 -306.29278 -306.29278 -16.21121 23.329289 -26.851107 -45.111814 -306.29278 0 180200 -306.29283 -306.29283 0.036988406 0.65742948 1.4405693 -1.9870336 -306.29283 0 180300 -306.29283 -306.29283 0.091606907 -0.21669727 0.086608351 0.40490964 -306.29283 0 180400 -306.29283 -306.29283 0.0433025 -0.23602407 0.38193302 -0.016001449 -306.29283 0 180500 -306.29283 -306.29283 0.084787556 0.1298624 0.056076266 0.068424004 -306.29283 0 180600 -306.29283 -306.29283 0.039643095 0.034345758 -0.027340147 0.11192367 -306.29283 0 180700 -306.29283 -306.29283 0.0053026871 0.05758038 0.015566843 -0.057239162 -306.29283 0 180800 -306.29283 -306.29283 -0.0094328835 -0.013753555 -0.013968192 -0.00057690356 -306.29283 0 180900 -306.29283 -306.29283 -2.8100244e-05 1.5281848e-05 -0.00022549182 0.00012590924 -306.29283 0 181000 -306.29283 -306.29283 -3.603384e-05 -7.6134331e-05 -4.3512717e-05 1.1545527e-05 -306.29283 0 181021 -306.29283 -306.29283 1.1355218e-05 1.2579486e-05 8.4111384e-06 1.3075031e-05 -306.29283 0 Loop time of 1.01647 on 1 procs for 872 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 = -306.292775442 -306.292829329 -306.292829329 Force two-norm initial, final = 0.0724913 2.38671e-08 Force max component initial, final = 0.0535555 1.55224e-08 Final line search alpha, max atom move = 1 1.55224e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88403 | 0.88403 | 0.88403 | 0.0 | 86.97 Neigh | 0.020389 | 0.020389 | 0.020389 | 0.0 | 2.01 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 2.34 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.09 Other | | 0.08717 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181021 -306.29479 -306.29479 -51.884409 -6.7603774 -23.6874 -125.20545 -306.29479 0 181100 -306.29505 -306.29505 0.2319029 -2.5873645 1.8588741 1.4241991 -306.29505 0 181200 -306.29505 -306.29505 0.25872187 0.0090180276 0.23556142 0.53158616 -306.29505 0 181300 -306.29505 -306.29505 0.016747646 0.18304774 -0.2889218 0.156117 -306.29505 0 181400 -306.29505 -306.29505 0.0040651651 -0.017861226 0.030066861 -1.0140228e-05 -306.29505 0 181492 -306.29505 -306.29505 0.00012662388 0.00033153863 -1.2474652e-05 6.0807672e-05 -306.29505 0 Loop time of 0.430638 on 1 procs for 471 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294789463 -306.295050336 -306.295050336 Force two-norm initial, final = 0.159753 4.25378e-07 Force max component initial, final = 0.148635 3.93532e-07 Final line search alpha, max atom move = 1 3.93532e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36942 | 0.36942 | 0.36942 | 0.0 | 85.78 Neigh | 0.0091586 | 0.0091586 | 0.0091586 | 0.0 | 2.13 Comm | 0.012762 | 0.012762 | 0.012762 | 0.0 | 2.96 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.11 Other | | 0.03877 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 181492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181492 -306.29749 -306.29749 -97.757037 -51.883217 -25.795092 -215.5928 -306.29749 0 181500 -306.29793 -306.29793 16.021222 -3.9146423 -2.4596589 54.437966 -306.29793 0 181600 -306.29817 -306.29817 -0.68559942 0.3539516 -0.040791594 -2.3699583 -306.29817 0 181700 -306.29818 -306.29818 -1.0730643 -0.70190032 -0.54958307 -1.9677095 -306.29818 0 181800 -306.29818 -306.29818 -0.68195617 -1.2721645 -0.24997828 -0.52372578 -306.29818 0 181900 -306.29818 -306.29818 0.045456744 0.14188728 0.024525945 -0.030042997 -306.29818 0 182000 -306.29818 -306.29818 3.4938594e-05 0.00015536807 0.0002753759 -0.00032592818 -306.29818 0 182100 -306.29818 -306.29818 4.0964143e-05 4.9400223e-05 0.00010597533 -3.2483126e-05 -306.29818 0 182198 -306.29818 -306.29818 -5.8214278e-05 -5.8910784e-05 -5.814991e-05 -5.7582138e-05 -306.29818 0 Loop time of 0.954963 on 1 procs for 706 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 = -306.297486782 -306.298175919 -306.298175919 Force two-norm initial, final = 0.276414 1.23806e-07 Force max component initial, final = 0.255911 6.99158e-08 Final line search alpha, max atom move = 1 6.99158e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78368 | 0.78368 | 0.78368 | 0.0 | 82.06 Neigh | 0.017489 | 0.017489 | 0.017489 | 0.0 | 1.83 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 2.11 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.08 Other | | 0.1328 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 182198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182198 -306.30125 -306.30125 -150.46312 -101.76557 -35.325212 -314.29858 -306.30125 0 182200 -306.30133 -306.30133 -26.061667 -41.210567 -54.991238 18.016803 -306.30133 0 182300 -306.30264 -306.30264 7.1077059 8.8596665 5.7126446 6.7508065 -306.30264 0 182400 -306.30265 -306.30265 0.079779819 -0.49909876 -0.33742677 1.075865 -306.30265 0 182500 -306.30265 -306.30265 0.18473953 0.58824168 -0.052295407 0.018272306 -306.30265 0 182600 -306.30265 -306.30265 -0.00011282285 -0.0066098986 0.00063548413 0.0056359459 -306.30265 0 182700 -306.30265 -306.30265 0.0073109621 0.0060596925 1.7996844e-05 0.015855197 -306.30265 0 182800 -306.30265 -306.30265 -0.0035481973 0.0019571568 -0.0032292525 -0.0093724963 -306.30265 0 182900 -306.30265 -306.30265 0.0028379135 0.0022660039 0.0025097607 0.0037379759 -306.30265 0 182921 -306.30265 -306.30265 1.6425208e-05 0.00038309531 -0.00080876916 0.00047494948 -306.30265 0 Loop time of 0.829132 on 1 procs for 723 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 = -306.301246716 -306.302651034 -306.302651034 Force two-norm initial, final = 0.408836 1.788e-06 Force max component initial, final = 0.373008 9.59505e-07 Final line search alpha, max atom move = 1 9.59505e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72318 | 0.72318 | 0.72318 | 0.0 | 87.22 Neigh | 0.018337 | 0.018337 | 0.018337 | 0.0 | 2.21 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 2.56 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.06543 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 182921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182921 -306.30763 -306.30763 -203.04685 -144.49693 -51.561971 -413.08166 -306.30763 0 183000 -306.30999 -306.30999 9.3698196 19.187973 -0.12433226 9.0458177 -306.30999 0 183100 -306.31004 -306.31004 -0.17132284 -0.058929828 -0.33550213 -0.11953656 -306.31004 0 183200 -306.31004 -306.31004 -0.33988379 -0.17721558 -0.49030005 -0.35213573 -306.31004 0 183300 -306.31004 -306.31004 0.23189866 0.26042071 0.25230845 0.18296682 -306.31004 0 183400 -306.31004 -306.31004 -0.0032008633 0.0091000473 0.00054990695 -0.019252544 -306.31004 0 183500 -306.31004 -306.31004 -0.00088389025 0.0085429903 -0.0065133826 -0.0046812785 -306.31004 0 183600 -306.31004 -306.31004 -0.0010928431 0.010940708 -0.01413985 -7.9386554e-05 -306.31004 0 183700 -306.31004 -306.31004 -1.5196862e-06 -1.7514835e-05 1.9397049e-05 -6.4412731e-06 -306.31004 0 183800 -306.31004 -306.31004 1.0933972e-06 1.5921288e-06 4.5464201e-06 -2.8583573e-06 -306.31004 0 183900 -306.31004 -306.31004 -1.8821546e-08 -8.543807e-09 -2.8984484e-09 -4.5022383e-08 -306.31004 0 184000 -306.31004 -306.31004 -4.9267285e-09 -5.9823278e-10 -1.0507974e-08 -3.6739786e-09 -306.31004 0 184100 -306.31004 -306.31004 9.5622376e-10 1.0464897e-09 1.6113702e-09 2.1081144e-10 -306.31004 0 184164 -306.31004 -306.31004 7.0554769e-10 7.0360935e-10 2.192663e-10 1.1937674e-09 -306.31004 0 Loop time of 1.47251 on 1 procs for 1243 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 = -306.307625493 -306.310040814 -306.310040814 Force two-norm initial, final = 0.540834 2.37274e-12 Force max component initial, final = 0.490105 1.41641e-12 Final line search alpha, max atom move = 1 1.41641e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 86.40 Neigh | 0.029495 | 0.029495 | 0.029495 | 0.0 | 2.00 Comm | 0.035731 | 0.035731 | 0.035731 | 0.0 | 2.43 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.09 Other | | 0.1336 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 184164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184164 -306.31918 -306.31918 -246.75798 -167.50998 -71.202428 -501.56153 -306.31918 0 184200 -306.32245 -306.32245 -7.803353 21.873659 -34.49681 -10.786908 -306.32245 0 184300 -306.32281 -306.32281 3.2802131 2.3204617 6.75669 0.76348771 -306.32281 0 184400 -306.32282 -306.32282 0.030782749 0.04601955 -0.012585885 0.058914581 -306.32282 0 184500 -306.32282 -306.32282 -0.31545481 -0.38964704 -0.34089392 -0.21582346 -306.32282 0 184522 -306.32282 -306.32282 0.015956428 0.013979798 -0.0064302199 0.040319705 -306.32282 0 Loop time of 0.678781 on 1 procs for 358 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 = -306.319175522 -306.322820123 -306.322820123 Force two-norm initial, final = 0.654972 5.67593e-05 Force max component initial, final = 0.594855 4.78219e-05 Final line search alpha, max atom move = 1 4.78219e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53578 | 0.53578 | 0.53578 | 0.0 | 78.93 Neigh | 0.073221 | 0.073221 | 0.073221 | 0.0 | 10.79 Comm | 0.011632 | 0.011632 | 0.011632 | 0.0 | 1.71 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.01351 | 0.01351 | 0.01351 | 0.0 | 1.99 Other | | 0.04455 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 184522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184522 -306.33894 -306.33894 -280.48371 -167.42437 -92.985451 -581.04129 -306.33894 0 184600 -306.3438 -306.3438 -6.2917705 -22.893825 -21.482197 25.500711 -306.3438 0 184700 -306.34397 -306.34397 -2.9248122 -2.9908169 -2.9547156 -2.8289041 -306.34397 0 184800 -306.34398 -306.34398 1.0004997 1.5018267 0.43459213 1.0650803 -306.34398 0 184900 -306.34398 -306.34398 0.014572703 0.01597998 -0.018208516 0.045946646 -306.34398 0 185000 -306.34398 -306.34398 0.070246133 0.06863952 0.096751455 0.045347424 -306.34398 0 185100 -306.34398 -306.34398 0.020628574 0.097392321 -0.053086523 0.017579924 -306.34398 0 185200 -306.34398 -306.34398 0.083941543 0.0057183666 0.11473719 0.13136907 -306.34398 0 185300 -306.34398 -306.34398 0.0017185036 0.0012973078 0.00098286878 0.0028753343 -306.34398 0 185400 -306.34398 -306.34398 6.4797917e-06 -8.7662178e-06 -1.6578584e-07 2.8371379e-05 -306.34398 0 185500 -306.34398 -306.34398 7.7778277e-09 2.0114002e-08 -2.2430552e-09 5.4625359e-09 -306.34398 0 185568 -306.34398 -306.34398 -2.3820454e-09 -5.7811412e-10 -1.0800988e-09 -5.4879233e-09 -306.34398 0 Loop time of 0.992819 on 1 procs for 1046 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.338937605 -306.343976956 -306.343976956 Force two-norm initial, final = 0.752025 6.79334e-12 Force max component initial, final = 0.688798 6.5062e-12 Final line search alpha, max atom move = 1 6.5062e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82915 | 0.82915 | 0.82915 | 0.0 | 83.51 Neigh | 0.043513 | 0.043513 | 0.043513 | 0.0 | 4.38 Comm | 0.029776 | 0.029776 | 0.029776 | 0.0 | 3.00 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.11 Other | | 0.08908 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 185568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185568 -306.36994 -306.36994 -305.63825 -152.28886 -113.83276 -650.79315 -306.36994 0 185600 -306.37549 -306.37549 -18.675419 -84.520604 13.963778 14.53057 -306.37549 0 185700 -306.37637 -306.37637 0.10347368 -2.3603183 2.6151405 0.055598903 -306.37637 0 185800 -306.37639 -306.37639 -1.0614805 -0.55251627 0.068468849 -2.7003941 -306.37639 0 185900 -306.37639 -306.37639 0.041994866 -0.71800212 0.74534567 0.098641049 -306.37639 0 186000 -306.37639 -306.37639 0.036317952 0.039696805 0.036377533 0.032879519 -306.37639 0 186100 -306.37639 -306.37639 -0.00097785255 -0.022334836 0.021987975 -0.002586697 -306.37639 0 186200 -306.37639 -306.37639 -0.0019041997 0.00086775998 -0.0025354442 -0.004044915 -306.37639 0 186300 -306.37639 -306.37639 7.4835266e-06 2.9818059e-05 -6.487141e-05 5.750393e-05 -306.37639 0 186349 -306.37639 -306.37639 -1.0865852e-06 6.6338815e-06 3.1454598e-06 -1.3039097e-05 -306.37639 0 Loop time of 0.853627 on 1 procs for 781 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 = -306.369937263 -306.37639458 -306.37639458 Force two-norm initial, final = 0.834824 1.78549e-08 Force max component initial, final = 0.771076 1.54509e-08 Final line search alpha, max atom move = 1 1.54509e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68511 | 0.68511 | 0.68511 | 0.0 | 80.26 Neigh | 0.043737 | 0.043737 | 0.043737 | 0.0 | 5.12 Comm | 0.054961 | 0.054961 | 0.054961 | 0.0 | 6.44 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.06887 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 100 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 : 186349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186349 -306.41395 -306.41395 -323.63198 -142.02669 -128.16288 -700.70638 -306.41395 0 186400 -306.42106 -306.42106 -66.868201 -8.3884018 -99.108377 -93.107825 -306.42106 0 186500 -306.42154 -306.42154 -0.017110369 -2.6621164 2.8905069 -0.27972164 -306.42154 0 186600 -306.42155 -306.42155 -0.32212991 -0.2380921 -0.20846749 -0.51983016 -306.42155 0 186700 -306.42155 -306.42155 -0.49951301 -0.49105202 -0.49842358 -0.50906343 -306.42155 0 186800 -306.42155 -306.42155 -0.088333907 0.077637386 0.12813559 -0.4707747 -306.42155 0 186900 -306.42155 -306.42155 -0.0051443372 0.057545251 -0.00095622366 -0.072022039 -306.42155 0 187000 -306.42155 -306.42155 0.016093282 -0.033820172 0.030323176 0.051776843 -306.42155 0 187100 -306.42155 -306.42155 0.0011827278 0.0051683345 0.0043971719 -0.0060173229 -306.42155 0 187200 -306.42155 -306.42155 -0.0027032418 -0.00027447239 0.0088687326 -0.016703986 -306.42155 0 187296 -306.42155 -306.42155 2.7312637e-05 1.4688201e-05 0.00047431832 -0.00040706861 -306.42155 0 Loop time of 1.32143 on 1 procs for 947 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 = -306.413945559 -306.421554636 -306.421554636 Force two-norm initial, final = 0.896087 1.31788e-06 Force max component initial, final = 0.829742 5.61287e-07 Final line search alpha, max atom move = 1 5.61287e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0976 | 1.0976 | 1.0976 | 0.0 | 83.06 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 2.26 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 2.18 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.08 Other | | 0.1639 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 187296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187296 -306.47019 -306.47019 -333.0592 -138.01754 -136.10243 -725.05763 -306.47019 0 187300 -306.4727 -306.4727 -681.46616 -1054.8501 -1074.7733 85.224973 -306.4727 0 187400 -306.47837 -306.47837 -4.1708922 -7.0837567 -6.7901832 1.3612633 -306.47837 0 187500 -306.47839 -306.47839 -0.79614278 -0.35843632 -1.4370912 -0.59290084 -306.47839 0 187600 -306.47839 -306.47839 1.2434777 2.1164649 1.2230261 0.3909422 -306.47839 0 187700 -306.47839 -306.47839 0.098650412 0.23387313 0.085883126 -0.023805018 -306.47839 0 187800 -306.47839 -306.47839 0.02296987 0.017946692 0.041154626 0.0098082934 -306.47839 0 187900 -306.47839 -306.47839 0.13585882 0.14792539 0.058823554 0.2008275 -306.47839 0 188000 -306.47839 -306.47839 0.0011085505 0.051912479 -0.012937751 -0.035649076 -306.47839 0 188100 -306.47839 -306.47839 0.0391366 0.027075194 0.043032622 0.047301985 -306.47839 0 188195 -306.47839 -306.47839 -0.0002173501 -0.00026722972 -5.8154827e-05 -0.00032666576 -306.47839 0 Loop time of 1.2098 on 1 procs for 899 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 = -306.470193118 -306.478390435 -306.478390435 Force two-norm initial, final = 0.927375 6.44406e-07 Force max component initial, final = 0.858085 3.86678e-07 Final line search alpha, max atom move = 1 3.86678e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93531 | 0.93531 | 0.93531 | 0.0 | 77.31 Neigh | 0.10479 | 0.10479 | 0.10479 | 0.0 | 8.66 Comm | 0.051496 | 0.051496 | 0.051496 | 0.0 | 4.26 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.013109 | 0.013109 | 0.013109 | 0.0 | 1.08 Other | | 0.1049 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 120 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 : 188195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188195 -306.5351 -306.5351 -328.12848 -129.82352 -138.87083 -715.69108 -306.5351 0 188200 -306.53967 -306.53967 80.836139 -257.05194 -241.44989 741.01025 -306.53967 0 188300 -306.54295 -306.54295 -16.567612 -18.800661 -18.520782 -12.381394 -306.54295 0 188400 -306.543 -306.543 0.36470142 0.83612662 0.95957109 -0.70159345 -306.543 0 188500 -306.543 -306.543 1.350593 1.6669703 1.7345336 0.6502752 -306.543 0 188600 -306.543 -306.543 -0.027181135 -0.056002678 -0.057410654 0.031869928 -306.543 0 188700 -306.543 -306.543 -0.11525868 0.0033198609 -0.26454805 -0.08454784 -306.543 0 188800 -306.543 -306.543 -0.041135591 -0.056502718 -0.041637447 -0.025266607 -306.543 0 188900 -306.543 -306.543 -0.0012471543 -0.0046330456 0.0016564298 -0.00076484725 -306.543 0 189000 -306.543 -306.543 -0.00011917271 -0.0001169725 -0.00011932892 -0.00012121672 -306.543 0 189100 -306.543 -306.543 3.3112612e-09 1.5431511e-08 6.005678e-09 -1.1503405e-08 -306.543 0 189200 -306.543 -306.543 -2.3939475e-08 -3.1816783e-08 -2.8629924e-08 -1.1371719e-08 -306.543 0 189203 -306.543 -306.543 -2.8494605e-09 -9.8967025e-09 -9.4949306e-09 1.0843252e-08 -306.543 0 Loop time of 0.92625 on 1 procs for 1008 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 = -306.535100171 -306.543000859 -306.543000859 Force two-norm initial, final = 0.915722 2.27812e-11 Force max component initial, final = 0.846532 1.28286e-11 Final line search alpha, max atom move = 1 1.28286e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78175 | 0.78175 | 0.78175 | 0.0 | 84.40 Neigh | 0.04173 | 0.04173 | 0.04173 | 0.0 | 4.51 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 2.90 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.10 Other | | 0.07475 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 189203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189203 -306.60213 -306.60213 -305.63033 -120.04965 -135.5506 -661.29074 -306.60213 0 189300 -306.60863 -306.60863 -16.967907 -31.451501 -22.143462 2.6912424 -306.60863 0 189400 -306.60869 -306.60869 -0.41068542 -1.2877501 -0.25642685 0.31212065 -306.60869 0 189500 -306.60869 -306.60869 -1.8619843 -1.9554832 -1.6512157 -1.979254 -306.60869 0 189600 -306.60869 -306.60869 0.0012007626 0.021627576 -0.022078069 0.0040527812 -306.60869 0 189700 -306.60869 -306.60869 -0.00057675651 -0.00065725131 0.00011388866 -0.0011869069 -306.60869 0 189797 -306.60869 -306.60869 2.49079e-08 -1.6868217e-06 1.1154354e-06 6.4610996e-07 -306.60869 0 Loop time of 0.526264 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.602126973 -306.608687669 -306.608687669 Force two-norm initial, final = 0.847694 3.2261e-09 Force max component initial, final = 0.781791 1.99298e-09 Final line search alpha, max atom move = 1 1.99298e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43024 | 0.43024 | 0.43024 | 0.0 | 81.75 Neigh | 0.034055 | 0.034055 | 0.034055 | 0.0 | 6.47 Comm | 0.016788 | 0.016788 | 0.016788 | 0.0 | 3.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.10 Other | | 0.04458 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189797 -306.66242 -306.66242 -264.37764 -112.62583 -126.11593 -554.39117 -306.66242 0 189800 -306.66286 -306.66286 348.04497 211.56131 225.34252 607.23108 -306.66286 0 189900 -306.6668 -306.6668 14.077416 21.367615 4.8045897 16.060044 -306.6668 0 190000 -306.66684 -306.66684 -0.4413 2.9336129 -1.3449126 -2.9126003 -306.66684 0 190100 -306.66684 -306.66684 0.055250293 0.074330051 0.088009166 0.0034116612 -306.66684 0 190200 -306.66684 -306.66684 0.077051517 -0.00078710632 0.086016386 0.14592527 -306.66684 0 190300 -306.66684 -306.66684 0.010788782 0.036369886 0.029018573 -0.033022113 -306.66684 0 190378 -306.66684 -306.66684 0.0073236573 0.0076011856 0.0067191323 0.0076506539 -306.66684 0 Loop time of 0.539615 on 1 procs for 581 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 = -306.662419056 -306.666843175 -306.666843175 Force two-norm initial, final = 0.715616 1.82073e-05 Force max component initial, final = 0.655126 9.04267e-06 Final line search alpha, max atom move = 1 9.04267e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44377 | 0.44377 | 0.44377 | 0.0 | 82.24 Neigh | 0.030924 | 0.030924 | 0.030924 | 0.0 | 5.73 Comm | 0.017034 | 0.017034 | 0.017034 | 0.0 | 3.16 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.04721 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 190378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190378 -306.70689 -306.70689 -205.77233 -107.64798 -111.26118 -398.40782 -306.70689 0 190400 -306.70878 -306.70878 31.48855 52.884467 53.756654 -12.175472 -306.70878 0 190500 -306.70906 -306.70906 -2.1649293 -4.1471842 3.2383493 -5.5859529 -306.70906 0 190600 -306.70906 -306.70906 -0.78751072 -0.99881964 -0.28468857 -1.0790239 -306.70906 0 190700 -306.70906 -306.70906 -0.1159932 -0.19189295 -0.078949022 -0.077137621 -306.70906 0 190800 -306.70906 -306.70906 -0.0017431538 0.0075013549 -0.0050906166 -0.0076401996 -306.70906 0 190854 -306.70906 -306.70906 -0.0016755311 -0.0019109034 -0.0012675713 -0.0018481185 -306.70906 0 Loop time of 0.557531 on 1 procs for 476 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 = -306.706887276 -306.709061014 -306.709061014 Force two-norm initial, final = 0.525946 3.48489e-06 Force max component initial, final = 0.470634 2.25655e-06 Final line search alpha, max atom move = 1 2.25655e-06 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47201 | 0.47201 | 0.47201 | 0.0 | 84.66 Neigh | 0.033632 | 0.033632 | 0.033632 | 0.0 | 6.03 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 2.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.03751 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 78 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 : 190854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190854 -306.72924 -306.72924 -131.5663 -96.587984 -88.895563 -209.21536 -306.72924 0 190900 -306.72979 -306.72979 -24.424378 -51.718532 -9.4007456 -12.153856 -306.72979 0 191000 -306.72981 -306.72981 0.12146581 0.075639947 0.1980408 0.090716682 -306.72981 0 191100 -306.72981 -306.72981 -0.046718601 -0.46883962 -0.27614711 0.60483092 -306.72981 0 191200 -306.72981 -306.72981 -4.7339694e-05 -0.00052952184 0.00010472804 0.00028277472 -306.72981 0 191222 -306.72981 -306.72981 -0.00054579615 -0.00048122255 -0.00041396071 -0.0007422052 -306.72981 0 Loop time of 0.335376 on 1 procs for 368 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 = -306.729239071 -306.72981311 -306.72981311 Force two-norm initial, final = 0.301305 1.92578e-06 Force max component initial, final = 0.247079 8.76537e-07 Final line search alpha, max atom move = 1 8.76537e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27717 | 0.27717 | 0.27717 | 0.0 | 82.64 Neigh | 0.019076 | 0.019076 | 0.019076 | 0.0 | 5.69 Comm | 0.010155 | 0.010155 | 0.010155 | 0.0 | 3.03 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.10 Other | | 0.02857 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 191222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191222 -306.72825 -306.72825 -43.196235 -61.534493 -59.672057 -8.3821557 -306.72825 0 191300 -306.7283 -306.7283 0.12639954 0.63696895 1.6458501 -1.9036205 -306.7283 0 191400 -306.7283 -306.7283 0.49265103 0.69732662 0.68023388 0.10039261 -306.7283 0 191500 -306.7283 -306.7283 0.28884836 0.49131027 0.094765906 0.28046892 -306.7283 0 191600 -306.7283 -306.7283 -0.26485975 -0.73613873 0.574185 -0.63262551 -306.7283 0 191700 -306.7283 -306.7283 0.013614363 0.022126984 0.0032894399 0.015426666 -306.7283 0 191800 -306.7283 -306.7283 0.00012682167 -1.6531654e-05 0.00074125714 -0.00034426049 -306.7283 0 191900 -306.7283 -306.7283 0.00017052731 1.7858809e-05 0.00043808845 5.5634686e-05 -306.7283 0 192000 -306.7283 -306.7283 3.228833e-06 1.9373843e-06 5.3949848e-06 2.35413e-06 -306.7283 0 192100 -306.7283 -306.7283 6.5199092e-09 2.4569137e-08 -1.1658619e-08 6.6492088e-09 -306.7283 0 192133 -306.7283 -306.7283 -5.8987517e-09 -1.4526063e-08 -8.0069993e-09 4.8368071e-09 -306.7283 0 Loop time of 0.782062 on 1 procs for 911 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 = -306.728253301 -306.728297095 -306.728297095 Force two-norm initial, final = 0.103807 2.16962e-11 Force max component initial, final = 0.0726592 1.71521e-11 Final line search alpha, max atom move = 1 1.71521e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68074 | 0.68074 | 0.68074 | 0.0 | 87.04 Neigh | 0.008909 | 0.008909 | 0.008909 | 0.0 | 1.14 Comm | 0.022111 | 0.022111 | 0.022111 | 0.0 | 2.83 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.11 Other | | 0.06925 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 192133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192133 -306.69787 -306.69787 154.46901 44.45043 123.14828 295.80831 -306.69787 0 192200 -306.69894 -306.69894 -0.79965478 -0.76823704 -0.87887852 -0.75184878 -306.69894 0 192300 -306.69896 -306.69896 -0.13603556 0.59068017 0.012215567 -1.0110024 -306.69896 0 192400 -306.69896 -306.69896 0.038309131 0.17577901 0.024872849 -0.085724468 -306.69896 0 192500 -306.69896 -306.69896 -0.17047442 -0.19011527 -0.15267578 -0.16863223 -306.69896 0 192600 -306.69896 -306.69896 0.0074038344 0.0064876459 0.0086348838 0.0070889737 -306.69896 0 192700 -306.69896 -306.69896 -6.6264263e-07 1.0876369e-06 -3.2004137e-07 -2.7555234e-06 -306.69896 0 192714 -306.69896 -306.69896 -8.000525e-07 8.8322185e-06 -1.9303286e-05 8.0709097e-06 -306.69896 0 Loop time of 0.504426 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 = -306.697871416 -306.698960382 -306.698960382 Force two-norm initial, final = 0.396952 2.69848e-08 Force max component initial, final = 0.349268 2.27956e-08 Final line search alpha, max atom move = 1 2.27956e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42859 | 0.42859 | 0.42859 | 0.0 | 84.97 Neigh | 0.015374 | 0.015374 | 0.015374 | 0.0 | 3.05 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 2.98 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.10 Other | | 0.0448 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 192714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192714 -306.67548 -306.67548 63.045463 29.860465 -52.274816 211.55074 -306.67548 0 192800 -306.67615 -306.67615 -4.9756326 -5.3485995 -6.1914709 -3.3868273 -306.67615 0 192900 -306.67616 -306.67616 -1.2773216 -1.4589468 -1.6841762 -0.68884163 -306.67616 0 193000 -306.67616 -306.67616 -0.24527242 -0.2790165 -0.11749206 -0.33930869 -306.67616 0 193100 -306.67616 -306.67616 -0.0017655513 -0.002796801 0.0011179021 -0.0036177551 -306.67616 0 193200 -306.67616 -306.67616 -4.0375271e-07 -4.1680598e-07 -3.0131515e-07 -4.9313699e-07 -306.67616 0 193300 -306.67616 -306.67616 -4.9120939e-08 -5.0507107e-08 -4.1773779e-08 -5.508193e-08 -306.67616 0 193329 -306.67616 -306.67616 -4.054259e-09 -4.7221649e-09 -2.9900305e-09 -4.4505816e-09 -306.67616 0 Loop time of 0.530141 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 = -306.675482606 -306.67615867 -306.67615867 Force two-norm initial, final = 0.273699 1.24229e-11 Force max component initial, final = 0.24983 5.57709e-12 Final line search alpha, max atom move = 1 5.57709e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4505 | 0.4505 | 0.4505 | 0.0 | 84.98 Neigh | 0.016731 | 0.016731 | 0.016731 | 0.0 | 3.16 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 2.98 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.11 Other | | 0.04642 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 193329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193329 -306.64043 -306.64043 161.49027 156.45949 -23.522808 351.53411 -306.64043 0 193400 -306.64201 -306.64201 7.7216104 15.86219 -0.46246566 7.7651065 -306.64201 0 193500 -306.64206 -306.64206 -0.15945639 0.24798572 0.32241243 -1.0487673 -306.64206 0 193600 -306.64206 -306.64206 0.92145946 0.62203556 0.65089167 1.4914512 -306.64206 0 193700 -306.64206 -306.64206 -0.1180091 -0.47892661 0.0054497623 0.11944954 -306.64206 0 193796 -306.64206 -306.64206 -0.00138281 0.0081218796 -0.002940379 -0.0093299306 -306.64206 0 Loop time of 0.45231 on 1 procs for 467 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.640426402 -306.64206163 -306.64206163 Force two-norm initial, final = 0.474176 2.70874e-05 Force max component initial, final = 0.415175 1.10176e-05 Final line search alpha, max atom move = 1 1.10176e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37452 | 0.37452 | 0.37452 | 0.0 | 82.80 Neigh | 0.016715 | 0.016715 | 0.016715 | 0.0 | 3.70 Comm | 0.012254 | 0.012254 | 0.012254 | 0.0 | 2.71 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.10 Other | | 0.04829 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 193796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193796 -306.59997 -306.59997 233.45814 270.77784 -2.7318806 432.32845 -306.59997 0 193800 -306.60045 -306.60045 -82.634834 -90.229382 -394.23678 236.56165 -306.60045 0 193900 -306.60233 -306.60233 0.35226788 1.101976 0.95061319 -0.9957856 -306.60233 0 194000 -306.60234 -306.60234 0.73374001 0.87506911 0.37461331 0.95153762 -306.60234 0 194100 -306.60234 -306.60234 0.0077329616 0.0047829468 0.007042855 0.011373083 -306.60234 0 194200 -306.60234 -306.60234 0.0067830791 0.0099754032 0.0048396156 0.0055342185 -306.60234 0 194300 -306.60234 -306.60234 1.8945221e-06 3.6887128e-06 9.3996265e-07 1.0548909e-06 -306.60234 0 194395 -306.60234 -306.60234 9.8862514e-10 1.5515441e-09 1.8697711e-09 -4.5543975e-10 -306.60234 0 Loop time of 0.683431 on 1 procs for 599 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 = -306.599974876 -306.602343043 -306.602343043 Force two-norm initial, final = 0.622745 6.46135e-12 Force max component initial, final = 0.5107 2.21e-12 Final line search alpha, max atom move = 1 2.21e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5615 | 0.5615 | 0.5615 | 0.0 | 82.16 Neigh | 0.044098 | 0.044098 | 0.044098 | 0.0 | 6.45 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 2.48 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.08 Other | | 0.06017 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 69 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 : 194395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194395 -306.55883 -306.55883 270.67463 337.19462 11.265565 463.56372 -306.55883 0 194400 -306.56033 -306.56033 301.27952 384.81344 -44.277758 563.30289 -306.56033 0 194500 -306.56142 -306.56142 13.876123 9.9053018 13.240937 18.482129 -306.56142 0 194600 -306.56143 -306.56143 2.0388797 0.047300066 5.1480243 0.92131478 -306.56143 0 194700 -306.56144 -306.56144 0.61838285 0.84860057 0.59160908 0.41493889 -306.56144 0 194800 -306.56144 -306.56144 -0.23696039 -0.32356481 -0.17064727 -0.21666908 -306.56144 0 194900 -306.56144 -306.56144 -0.059056812 0.023512937 -0.058140702 -0.14254267 -306.56144 0 195000 -306.56144 -306.56144 -0.039774225 -0.041857075 -0.028246536 -0.049219064 -306.56144 0 195100 -306.56144 -306.56144 -0.00022534179 -0.00096376487 0.0016303804 -0.0013426409 -306.56144 0 195200 -306.56144 -306.56144 -8.218106e-07 -6.1515455e-07 -9.9281712e-07 -8.5746015e-07 -306.56144 0 195300 -306.56144 -306.56144 -5.6319108e-09 3.7891406e-08 -8.8539631e-09 -4.5933175e-08 -306.56144 0 195321 -306.56144 -306.56144 6.7278393e-09 7.2224317e-09 1.3464226e-08 -5.0313946e-10 -306.56144 0 Loop time of 0.926283 on 1 procs for 926 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 = -306.55883378 -306.561437007 -306.561437007 Force two-norm initial, final = 0.696136 1.92566e-11 Force max component initial, final = 0.547759 1.59201e-11 Final line search alpha, max atom move = 1 1.59201e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78697 | 0.78697 | 0.78697 | 0.0 | 84.96 Neigh | 0.040509 | 0.040509 | 0.040509 | 0.0 | 4.37 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 2.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.07254 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 195321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195321 -306.52026 -306.52026 277.61153 350.93105 22.268058 459.63549 -306.52026 0 195400 -306.52259 -306.52259 29.474988 25.952128 24.16093 38.311906 -306.52259 0 195500 -306.52265 -306.52265 5.4595956 6.264071 6.9778931 3.1368228 -306.52265 0 195600 -306.52265 -306.52265 -0.013649561 0.013737756 -0.049517486 -0.0051689515 -306.52265 0 195700 -306.52265 -306.52265 -0.027606061 -0.020140979 -0.028179433 -0.03449777 -306.52265 0 195800 -306.52265 -306.52265 -4.7356471e-06 -0.0011009395 5.807293e-05 0.0010286596 -306.52265 0 195807 -306.52265 -306.52265 0.0018689649 0.0016419389 0.0019357329 0.002029223 -306.52265 0 Loop time of 0.498557 on 1 procs for 486 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 = -306.52025975 -306.522646487 -306.522646487 Force two-norm initial, final = 0.699467 3.84421e-06 Force max component initial, final = 0.543309 2.39868e-06 Final line search alpha, max atom move = 1 2.39868e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4015 | 0.4015 | 0.4015 | 0.0 | 80.53 Neigh | 0.045919 | 0.045919 | 0.045919 | 0.0 | 9.21 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 2.79 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.03667 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 195807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195807 -306.48649 -306.48649 258.90117 316.19348 27.901965 432.60807 -306.48649 0 195900 -306.48837 -306.48837 0.61579876 -1.3698258 8.6960196 -5.4787975 -306.48837 0 196000 -306.48838 -306.48838 -0.082784989 -0.06555369 -0.12922184 -0.053579437 -306.48838 0 196100 -306.48838 -306.48838 -0.063695603 -0.11193491 -0.075960776 -0.003191122 -306.48838 0 196200 -306.48838 -306.48838 -1.5077681e-06 -4.832921e-06 1.6697799e-05 -1.6388182e-05 -306.48838 0 196300 -306.48838 -306.48838 3.3626265e-06 3.485276e-06 3.3406461e-06 3.2619574e-06 -306.48838 0 196400 -306.48838 -306.48838 1.0974207e-08 1.2216392e-08 1.6450143e-08 4.2560855e-09 -306.48838 0 196500 -306.48838 -306.48838 1.4447323e-08 5.5164949e-09 2.6314129e-08 1.1511346e-08 -306.48838 0 196533 -306.48838 -306.48838 1.6084758e-09 3.7927341e-09 2.4955545e-09 -1.4628613e-09 -306.48838 0 Loop time of 0.778505 on 1 procs for 726 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 = -306.486486139 -306.488380278 -306.488380278 Force two-norm initial, final = 0.645685 5.9628e-12 Force max component initial, final = 0.511554 4.48529e-12 Final line search alpha, max atom move = 1 4.48529e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68783 | 0.68783 | 0.68783 | 0.0 | 88.35 Neigh | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.28 Comm | 0.018204 | 0.018204 | 0.018204 | 0.0 | 2.34 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.08 Other | | 0.05395 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196533 -306.45902 -306.45902 219.09116 240.67788 26.887225 389.70839 -306.45902 0 196600 -306.46023 -306.46023 -4.4499399 -26.315813 -6.5016016 19.467595 -306.46023 0 196700 -306.46032 -306.46032 0.00033252092 0.1599514 0.026315579 -0.18526941 -306.46032 0 196800 -306.46032 -306.46032 0.38974778 0.43338522 0.29973873 0.4361194 -306.46032 0 196900 -306.46032 -306.46032 -0.0028576602 0.0090815316 0.0018496189 -0.019504131 -306.46032 0 197000 -306.46032 -306.46032 -0.013050078 -0.015091968 0.0063897077 -0.030447974 -306.46032 0 197100 -306.46032 -306.46032 1.7323647e-05 -0.00011451427 -2.2152456e-05 0.00018863766 -306.46032 0 197136 -306.46032 -306.46032 2.6659488e-05 0.00011876246 -7.5854364e-05 3.7070368e-05 -306.46032 0 Loop time of 0.574242 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.459017822 -306.460324028 -306.460324028 Force two-norm initial, final = 0.549612 2.20086e-07 Force max component initial, final = 0.460996 1.40507e-07 Final line search alpha, max atom move = 1 1.40507e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46849 | 0.46849 | 0.46849 | 0.0 | 81.58 Neigh | 0.040644 | 0.040644 | 0.040644 | 0.0 | 7.08 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 3.02 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.11 Other | | 0.04702 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 101 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197136 -306.43863 -306.43863 157.22702 126.87541 21.977098 322.82853 -306.43863 0 197200 -306.4393 -306.4393 21.783495 22.935341 12.999171 29.415974 -306.4393 0 197300 -306.43935 -306.43935 2.5246363 3.1888341 6.5542571 -2.1691823 -306.43935 0 197400 -306.43935 -306.43935 1.0658897 -0.21304584 0.383097 3.0276178 -306.43935 0 197500 -306.43935 -306.43935 -0.041122647 -0.0074487188 0.047149727 -0.16306895 -306.43935 0 197600 -306.43935 -306.43935 -0.047132909 -0.34181876 0.22325494 -0.022834908 -306.43935 0 197700 -306.43935 -306.43935 -0.0016338918 -0.0017080189 -0.0013181411 -0.0018755153 -306.43935 0 197744 -306.43935 -306.43935 -0.00015528197 -0.00013045361 -0.00011004263 -0.00022534965 -306.43935 0 Loop time of 0.804988 on 1 procs for 608 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 = -306.438631753 -306.439351478 -306.439351478 Force two-norm initial, final = 0.414452 7.02269e-07 Force max component initial, final = 0.382009 2.66634e-07 Final line search alpha, max atom move = 1 2.66634e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65505 | 0.65505 | 0.65505 | 0.0 | 81.37 Neigh | 0.028049 | 0.028049 | 0.028049 | 0.0 | 3.48 Comm | 0.02923 | 0.02923 | 0.02923 | 0.0 | 3.63 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.07 Other | | 0.09201 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 197744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197744 -306.42509 -306.42509 73.577878 -18.740345 16.297897 223.17608 -306.42509 0 197800 -306.42532 -306.42532 -4.1273217 -6.8909869 -0.77184121 -4.7191368 -306.42532 0 197900 -306.42537 -306.42537 1.5254022 3.3205017 1.636608 -0.38090311 -306.42537 0 198000 -306.42537 -306.42537 0.10678995 0.10246946 0.11056809 0.10733231 -306.42537 0 198100 -306.42537 -306.42537 0.0061536417 0.10621611 -0.051831203 -0.035923986 -306.42537 0 198200 -306.42537 -306.42537 -0.0014195301 -0.001268329 -0.001424136 -0.0015661252 -306.42537 0 198300 -306.42537 -306.42537 0.00062416365 -0.0002669498 0.0015823033 0.00055713741 -306.42537 0 198400 -306.42537 -306.42537 1.204194e-07 -3.9253811e-05 1.238514e-05 2.7229929e-05 -306.42537 0 198500 -306.42537 -306.42537 2.4891628e-08 1.0593505e-06 -2.5977279e-06 1.6130523e-06 -306.42537 0 198600 -306.42537 -306.42537 -5.170999e-08 -6.8447695e-08 -5.1453201e-08 -3.5229076e-08 -306.42537 0 198651 -306.42537 -306.42537 8.0812601e-10 1.3386892e-09 -1.8100031e-09 2.895692e-09 -306.42537 0 Loop time of 1.24158 on 1 procs for 907 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 = -306.425090744 -306.425371088 -306.425371088 Force two-norm initial, final = 0.267201 6.3675e-12 Force max component initial, final = 0.264155 3.42682e-12 Final line search alpha, max atom move = 1 3.42682e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 87.58 Neigh | 0.042988 | 0.042988 | 0.042988 | 0.0 | 3.46 Comm | 0.03705 | 0.03705 | 0.03705 | 0.0 | 2.98 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.07 Other | | 0.0731 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 198651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198651 -306.41764 -306.41764 -17.816246 -168.89536 11.062748 104.38388 -306.41764 0 198700 -306.41783 -306.41783 -1.5632479 1.623691 -4.0565179 -2.256917 -306.41783 0 198800 -306.41783 -306.41783 -0.24272813 -0.16192643 -0.57798515 0.011727181 -306.41783 0 198900 -306.41783 -306.41783 -0.11672241 -0.040183589 -0.022322129 -0.2876615 -306.41783 0 199000 -306.41783 -306.41783 -0.29920563 -0.48147673 -0.2299691 -0.18617107 -306.41783 0 199100 -306.41783 -306.41783 0.0531866 0.11220805 0.037260868 0.010090878 -306.41783 0 199200 -306.41783 -306.41783 0.0053910971 0.03297589 -0.016893888 9.128974e-05 -306.41783 0 199300 -306.41783 -306.41783 -0.00045786357 -0.00048090458 -0.00048179736 -0.00041088876 -306.41783 0 199400 -306.41783 -306.41783 -1.6911104e-06 -2.8691817e-06 -1.964585e-06 -2.3956464e-07 -306.41783 0 199500 -306.41783 -306.41783 1.7658212e-08 2.3746599e-08 9.6082353e-09 1.9619802e-08 -306.41783 0 199596 -306.41783 -306.41783 2.0546904e-09 4.3100442e-09 1.5962102e-09 2.5781669e-10 -306.41783 0 Loop time of 1.33052 on 1 procs for 945 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 = -306.417641182 -306.417832447 -306.417832447 Force two-norm initial, final = 0.239798 1.06015e-11 Force max component initial, final = 0.199933 5.10331e-12 Final line search alpha, max atom move = 1 5.10331e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 90.50 Neigh | 0.019498 | 0.019498 | 0.019498 | 0.0 | 1.47 Comm | 0.02418 | 0.02418 | 0.02418 | 0.0 | 1.82 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.07 Other | | 0.08154 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 199596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199596 -306.41594 -306.41594 -98.442567 -289.23284 7.9576694 -14.052533 -306.41594 0 199600 -306.41609 -306.41609 -221.58648 -88.727754 -312.15248 -263.8792 -306.41609 0 199700 -306.41645 -306.41645 -0.29614513 0.29004293 -2.7646368 1.5861585 -306.41645 0 199800 -306.41645 -306.41645 2.2594699 2.1636088 2.475117 2.1396839 -306.41645 0 199900 -306.41645 -306.41645 0.65276601 0.77773129 0.72958299 0.45098374 -306.41645 0 200000 -306.41645 -306.41645 -0.054398611 -0.065303907 -0.05629555 -0.041596376 -306.41645 0 200100 -306.41645 -306.41645 -0.050212148 -0.03004321 -0.054618527 -0.065974707 -306.41645 0 200200 -306.41645 -306.41645 6.2598473e-06 5.2180593e-05 0.0031432917 -0.0031766928 -306.41645 0 200300 -306.41645 -306.41645 2.1657387e-06 0.00015303416 -8.4789563e-05 -6.1747386e-05 -306.41645 0 200400 -306.41645 -306.41645 9.4034244e-09 2.0223978e-07 2.0971943e-08 -1.9500145e-07 -306.41645 0 200499 -306.41645 -306.41645 -6.2993953e-09 -8.7523563e-09 -7.5782667e-09 -2.567563e-09 -306.41645 0 Loop time of 1.19374 on 1 procs for 903 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 = -306.415935927 -306.416447541 -306.416447541 Force two-norm initial, final = 0.351275 1.48602e-11 Force max component initial, final = 0.342375 1.03626e-11 Final line search alpha, max atom move = 1 1.03626e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 87.47 Neigh | 0.014095 | 0.014095 | 0.014095 | 0.0 | 1.18 Comm | 0.055382 | 0.055382 | 0.055382 | 0.0 | 4.64 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.07 Other | | 0.07908 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 200499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200499 -306.4202 -306.4202 -156.4238 -356.5868 9.6232324 -122.30785 -306.4202 0 200500 -306.42027 -306.42027 88.320861 -29.291417 190.57802 103.67598 -306.42027 0 200600 -306.42131 -306.42131 -6.2166181 6.3021171 -14.964184 -9.9877868 -306.42131 0 200700 -306.42132 -306.42132 -0.14329456 -2.4185471 -0.11211631 2.1007798 -306.42132 0 200800 -306.42132 -306.42132 -0.0074701354 -0.011828251 -0.0095184444 -0.0010637107 -306.42132 0 200900 -306.42132 -306.42132 0.00091424687 -0.0030142999 0.0058730373 -0.00011599673 -306.42132 0 201000 -306.42132 -306.42132 4.1288576e-05 -0.00069313477 0.00044007621 0.00037692428 -306.42132 0 201053 -306.42132 -306.42132 -1.3166674e-06 -2.6309874e-07 2.3601778e-05 -2.7288682e-05 -306.42132 0 Loop time of 0.476068 on 1 procs for 554 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.420204422 -306.421320641 -306.421320641 Force two-norm initial, final = 0.457771 4.53207e-08 Force max component initial, final = 0.42203 3.22909e-08 Final line search alpha, max atom move = 1 3.22909e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41171 | 0.41171 | 0.41171 | 0.0 | 86.48 Neigh | 0.010364 | 0.010364 | 0.010364 | 0.0 | 2.18 Comm | 0.013445 | 0.013445 | 0.013445 | 0.0 | 2.82 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.11 Other | | 0.03993 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 201053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201053 -306.43077 -306.43077 -183.85873 -357.60862 15.165486 -209.13304 -306.43077 0 201100 -306.43234 -306.43234 -22.118599 -51.731308 17.244742 -31.869232 -306.43234 0 201200 -306.43252 -306.43252 -0.67517804 -0.10202644 -0.94872343 -0.97478426 -306.43252 0 201300 -306.43252 -306.43252 -0.24235066 0.96546977 -0.70235564 -0.99016611 -306.43252 0 201400 -306.43252 -306.43252 -0.23179721 -0.37675391 -0.43442876 0.11579102 -306.43252 0 201500 -306.43252 -306.43252 0.21205212 0.20819543 0.21802544 0.20993548 -306.43252 0 201600 -306.43252 -306.43252 0.0018473767 0.0020716922 0.0018697531 0.0016006848 -306.43252 0 201700 -306.43252 -306.43252 4.4385191e-05 2.4713179e-05 4.7450226e-05 6.0992169e-05 -306.43252 0 201800 -306.43252 -306.43252 2.7861384e-09 2.2230887e-08 1.1108449e-08 -2.4980921e-08 -306.43252 0 201900 -306.43252 -306.43252 -5.9982737e-09 -6.2023542e-09 -4.2827956e-09 -7.5096713e-09 -306.43252 0 201979 -306.43252 -306.43252 -1.0894558e-08 -7.2532318e-09 -2.9248515e-09 -2.2505592e-08 -306.43252 0 Loop time of 0.94439 on 1 procs for 926 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 = -306.430773545 -306.432522307 -306.432522307 Force two-norm initial, final = 0.504494 2.86288e-11 Force max component initial, final = 0.423111 2.66255e-11 Final line search alpha, max atom move = 1 2.66255e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82025 | 0.82025 | 0.82025 | 0.0 | 86.86 Neigh | 0.017594 | 0.017594 | 0.017594 | 0.0 | 1.86 Comm | 0.035957 | 0.035957 | 0.035957 | 0.0 | 3.81 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.06956 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 201979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201979 -306.44723 -306.44723 -176.54719 -292.23961 22.345856 -259.74782 -306.44723 0 202000 -306.44887 -306.44887 -3.6831265 -15.483083 13.049937 -8.6162336 -306.44887 0 202100 -306.44926 -306.44926 -0.25891737 -2.7600985 -2.2900968 4.2734432 -306.44926 0 202200 -306.44928 -306.44928 -0.078902596 -0.1272517 -0.14422398 0.034767889 -306.44928 0 202300 -306.44928 -306.44928 -0.68260395 -1.1262292 -0.64330945 -0.2782732 -306.44928 0 202400 -306.44928 -306.44928 0.018005001 0.015780905 0.014905409 0.02332869 -306.44928 0 202473 -306.44928 -306.44928 -0.0030164514 -0.0013749752 -0.0057719782 -0.0019024008 -306.44928 0 Loop time of 0.718754 on 1 procs for 494 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 = -306.447226229 -306.449275394 -306.449275394 Force two-norm initial, final = 0.478866 7.8749e-06 Force max component initial, final = 0.345634 6.8216e-06 Final line search alpha, max atom move = 1 6.8216e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57419 | 0.57419 | 0.57419 | 0.0 | 79.89 Neigh | 0.043195 | 0.043195 | 0.043195 | 0.0 | 6.01 Comm | 0.014197 | 0.014197 | 0.014197 | 0.0 | 1.98 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.07 Other | | 0.0866 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 202473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202473 -306.46724 -306.46724 -133.70383 -176.82531 32.609802 -256.89599 -306.46724 0 202500 -306.4687 -306.4687 23.793437 21.561462 29.535521 20.283329 -306.4687 0 202600 -306.46894 -306.46894 -2.0949726 -2.1246876 -1.6497204 -2.5105098 -306.46894 0 202700 -306.46895 -306.46895 0.079460451 0.36631426 -0.35179733 0.22386443 -306.46895 0 202800 -306.46895 -306.46895 -0.28349903 -0.22965689 -0.34348595 -0.27735424 -306.46895 0 202900 -306.46895 -306.46895 4.5493611e-05 4.8543021e-05 3.2766473e-05 5.5171337e-05 -306.46895 0 203000 -306.46895 -306.46895 -1.948018e-05 -1.8982375e-05 -2.4820508e-05 -1.4637657e-05 -306.46895 0 203100 -306.46895 -306.46895 2.6603475e-09 2.369228e-08 -2.533979e-08 9.6285526e-09 -306.46895 0 203149 -306.46895 -306.46895 -4.1521962e-08 1.4713885e-08 -3.6685095e-09 -1.3561126e-07 -306.46895 0 Loop time of 0.609296 on 1 procs for 676 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 = -306.467236097 -306.468946055 -306.468946055 Force two-norm initial, final = 0.386178 1.61936e-10 Force max component initial, final = 0.303708 1.60346e-10 Final line search alpha, max atom move = 1 1.60346e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51673 | 0.51673 | 0.51673 | 0.0 | 84.81 Neigh | 0.020433 | 0.020433 | 0.020433 | 0.0 | 3.35 Comm | 0.017833 | 0.017833 | 0.017833 | 0.0 | 2.93 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.10 Other | | 0.05357 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 203149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203149 -306.48562 -306.48562 -61.480862 -46.283546 50.287689 -188.44673 -306.48562 0 203200 -306.48638 -306.48638 -4.1544146 -14.375039 3.7392766 -1.8274812 -306.48638 0 203300 -306.48646 -306.48646 0.16371831 0.6101356 0.44575098 -0.56473165 -306.48646 0 203400 -306.48646 -306.48646 -0.1714088 -0.27788707 -0.38288275 0.14654343 -306.48646 0 203500 -306.48646 -306.48646 -0.15101161 -0.15270016 -0.14484107 -0.1554936 -306.48646 0 203600 -306.48646 -306.48646 0.20333845 0.19151689 0.26811594 0.15038252 -306.48646 0 203700 -306.48646 -306.48646 0.12955883 0.12564868 0.12408738 0.13894043 -306.48646 0 203800 -306.48646 -306.48646 0.043202418 0.065758529 0.025644493 0.038204232 -306.48646 0 203900 -306.48646 -306.48646 0.024100755 -0.070971697 0.064688553 0.078585408 -306.48646 0 204000 -306.48646 -306.48646 0.0028462332 0.0025733055 0.0027870229 0.0031783713 -306.48646 0 204100 -306.48646 -306.48646 -2.8870489e-06 -6.228412e-06 -1.818607e-05 1.5753336e-05 -306.48646 0 204200 -306.48646 -306.48646 3.1220967e-07 5.5394215e-07 1.0330041e-06 -6.5031726e-07 -306.48646 0 204205 -306.48646 -306.48646 -3.3199063e-07 -5.7242659e-07 -5.092108e-08 -3.7262423e-07 -306.48646 0 Loop time of 1.12522 on 1 procs for 1056 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 = -306.485618442 -306.486459794 -306.486459794 Force two-norm initial, final = 0.24853 8.2302e-10 Force max component initial, final = 0.222708 6.76356e-10 Final line search alpha, max atom move = 1 6.76356e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96196 | 0.96196 | 0.96196 | 0.0 | 85.49 Neigh | 0.02255 | 0.02255 | 0.02255 | 0.0 | 2.00 Comm | 0.052395 | 0.052395 | 0.052395 | 0.0 | 4.66 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.09 Other | | 0.08707 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 204205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204205 -306.49557 -306.49557 22.570582 58.02865 69.463481 -59.780385 -306.49557 0 204300 -306.49569 -306.49569 -6.2713773 -6.1441986 -6.9658244 -5.7041088 -306.49569 0 204400 -306.49569 -306.49569 0.19025973 0.52495413 0.14373623 -0.097911179 -306.49569 0 204500 -306.49569 -306.49569 0.3631075 0.32055877 0.49553624 0.27322749 -306.49569 0 204600 -306.49569 -306.49569 1.6824338 0.96437236 1.334512 2.7484171 -306.49569 0 204700 -306.49569 -306.49569 -0.023774062 -0.091962211 0.056690133 -0.036050109 -306.49569 0 204800 -306.49569 -306.49569 -0.00020503972 -0.0073740749 0.015199334 -0.0084403779 -306.49569 0 204900 -306.49569 -306.49569 -0.00013949781 -0.00085746015 -6.3988985e-05 0.00050295571 -306.49569 0 205000 -306.49569 -306.49569 -6.4046416e-06 -6.7206115e-06 -1.423587e-06 -1.1069726e-05 -306.49569 0 205100 -306.49569 -306.49569 -2.7151645e-08 -2.7295751e-08 -2.7531461e-08 -2.6627723e-08 -306.49569 0 205170 -306.49569 -306.49569 -1.3770991e-09 -1.1266319e-09 -1.1321892e-09 -1.8724763e-09 -306.49569 0 Loop time of 1.01608 on 1 procs for 965 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 = -306.495574254 -306.495688485 -306.495688485 Force two-norm initial, final = 0.13093 4.83615e-12 Force max component initial, final = 0.0820764 2.21284e-12 Final line search alpha, max atom move = 1 2.21284e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86996 | 0.86996 | 0.86996 | 0.0 | 85.62 Neigh | 0.012271 | 0.012271 | 0.012271 | 0.0 | 1.21 Comm | 0.02677 | 0.02677 | 0.02677 | 0.0 | 2.63 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.10 Other | | 0.1059 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205170 -306.49194 -306.49194 101.83004 113.31312 86.836312 105.34069 -306.49194 0 205200 -306.49221 -306.49221 26.432324 38.122472 32.67459 8.4999094 -306.49221 0 205300 -306.49223 -306.49223 13.349451 17.839622 12.393396 9.8153343 -306.49223 0 205400 -306.49224 -306.49224 1.0942305 1.1801182 0.97330655 1.1292666 -306.49224 0 205500 -306.49224 -306.49224 -0.031027774 -0.13712051 -0.18272916 0.22676635 -306.49224 0 205600 -306.49224 -306.49224 0.015025008 0.065944176 0.018520314 -0.039389464 -306.49224 0 205700 -306.49224 -306.49224 0.02564201 0.025422372 0.026399782 0.025103877 -306.49224 0 205800 -306.49224 -306.49224 0.00016967486 -0.00080942608 0.00030103076 0.0010174199 -306.49224 0 205900 -306.49224 -306.49224 -6.2613872e-05 0.00010079393 1.223595e-05 -0.00030087149 -306.49224 0 206000 -306.49224 -306.49224 -6.2818706e-09 4.7709494e-08 -9.3787327e-10 -6.5617232e-08 -306.49224 0 206044 -306.49224 -306.49224 1.5650436e-08 1.3351327e-08 1.5324139e-08 1.827584e-08 -306.49224 0 Loop time of 0.905785 on 1 procs for 874 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 = -306.491942868 -306.49223896 -306.49223896 Force two-norm initial, final = 0.215172 3.57543e-11 Force max component initial, final = 0.133887 2.15953e-11 Final line search alpha, max atom move = 1 2.15953e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77956 | 0.77956 | 0.77956 | 0.0 | 86.06 Neigh | 0.012596 | 0.012596 | 0.012596 | 0.0 | 1.39 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.60 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.08903 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 206044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206044 -306.47416 -306.47416 170.39891 136.85131 101.88967 272.45574 -306.47416 0 206100 -306.47573 -306.47573 19.22518 39.557959 17.155679 0.96190286 -306.47573 0 206200 -306.4758 -306.4758 0.067928847 0.06868976 -0.041374894 0.17647168 -306.4758 0 206300 -306.4758 -306.4758 -0.37830662 -0.67816967 -0.36755426 -0.089195945 -306.4758 0 206400 -306.4758 -306.4758 -1.1350038 -1.339908 -1.0253951 -1.0397082 -306.4758 0 206500 -306.4758 -306.4758 -0.24657277 -0.28272456 -0.21411452 -0.24287924 -306.4758 0 206600 -306.4758 -306.4758 0.057912222 0.071065047 -0.023498781 0.1261704 -306.4758 0 206700 -306.4758 -306.4758 0.0088892662 -0.038541738 0.088474624 -0.023265087 -306.4758 0 206733 -306.4758 -306.4758 -0.088576417 -0.12246783 -0.08545527 -0.057806147 -306.4758 0 Loop time of 0.72894 on 1 procs for 689 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 = -306.474158221 -306.475803052 -306.475803052 Force two-norm initial, final = 0.396938 0.000201064 Force max component initial, final = 0.321984 0.000144789 Final line search alpha, max atom move = 1 0.000144789 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55733 | 0.55733 | 0.55733 | 0.0 | 76.46 Neigh | 0.097242 | 0.097242 | 0.097242 | 0.0 | 13.34 Comm | 0.01938 | 0.01938 | 0.01938 | 0.0 | 2.66 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.05418 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 82 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 : 206733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206733 -306.44665 -306.44665 216.95622 137.67551 112.15904 401.0341 -306.44665 0 206800 -306.45008 -306.45008 -80.784797 -53.036859 -138.84363 -50.473901 -306.45008 0 206900 -306.45021 -306.45021 1.0143741 2.0050467 1.8072815 -0.76920573 -306.45021 0 207000 -306.45022 -306.45022 -0.36100803 -0.38408984 -0.42624372 -0.27269052 -306.45022 0 207100 -306.45022 -306.45022 -0.27776376 -0.28327282 -0.27784186 -0.27217659 -306.45022 0 207200 -306.45022 -306.45022 -0.030484176 0.026437325 -0.048717483 -0.06917237 -306.45022 0 207300 -306.45022 -306.45022 0.0013293517 0.003057143 0.0022147537 -0.0012838415 -306.45022 0 207400 -306.45022 -306.45022 0.0047567249 0.0041831308 0.006162835 0.003924209 -306.45022 0 207500 -306.45022 -306.45022 -1.0259091e-05 -1.1184805e-05 -9.7324954e-06 -9.8599718e-06 -306.45022 0 207600 -306.45022 -306.45022 3.5681065e-09 1.6199905e-08 2.7390776e-09 -8.2346628e-09 -306.45022 0 207700 -306.45022 -306.45022 7.876271e-08 1.3021938e-07 3.7404947e-08 6.86638e-08 -306.45022 0 207800 -306.45022 -306.45022 -3.7529545e-09 1.168899e-08 -4.9512345e-09 -1.7996619e-08 -306.45022 0 207882 -306.45022 -306.45022 -4.1793665e-10 -5.8775317e-09 4.4762689e-09 1.4745287e-10 -306.45022 0 Loop time of 1.12099 on 1 procs for 1149 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 = -306.446648948 -306.450218223 -306.450218223 Force two-norm initial, final = 0.546686 1.25163e-11 Force max component initial, final = 0.474104 6.9526e-12 Final line search alpha, max atom move = 1 6.9526e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95627 | 0.95627 | 0.95627 | 0.0 | 85.31 Neigh | 0.041246 | 0.041246 | 0.041246 | 0.0 | 3.68 Comm | 0.031597 | 0.031597 | 0.031597 | 0.0 | 2.82 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.10 Other | | 0.09052 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207882 -306.41598 -306.41598 235.14816 124.39112 115.66633 465.38703 -306.41598 0 207900 -306.41999 -306.41999 32.61699 60.505251 19.039734 18.305984 -306.41999 0 208000 -306.42096 -306.42096 0.59469415 0.94575099 -0.54939708 1.3877285 -306.42096 0 208100 -306.42101 -306.42101 0.66332032 1.6080044 0.20295547 0.17900105 -306.42101 0 208200 -306.42102 -306.42102 1.107515 2.7444666 -0.69039897 1.2684773 -306.42102 0 208300 -306.42102 -306.42102 0.52656009 0.84182384 0.40220459 0.33565183 -306.42102 0 208400 -306.42102 -306.42102 0.0034124717 0.0098059016 -0.0026613583 0.0030928719 -306.42102 0 208451 -306.42102 -306.42102 -0.0092690911 -0.010655962 -0.0082367158 -0.0089145958 -306.42102 0 Loop time of 0.653252 on 1 procs for 569 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.41598318 -306.42101847 -306.42101847 Force two-norm initial, final = 0.623383 2.21595e-05 Force max component initial, final = 0.550444 1.26119e-05 Final line search alpha, max atom move = 1 1.26119e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52411 | 0.52411 | 0.52411 | 0.0 | 80.23 Neigh | 0.067332 | 0.067332 | 0.067332 | 0.0 | 10.31 Comm | 0.016358 | 0.016358 | 0.016358 | 0.0 | 2.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.08 Other | | 0.04478 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 99 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208451 -306.38726 -306.38726 228.08282 104.17807 112.58667 467.48371 -306.38726 0 208500 -306.39241 -306.39241 -20.680722 -20.209565 -26.319957 -15.512644 -306.39241 0 208600 -306.39271 -306.39271 10.715438 43.208598 -16.957904 5.8956187 -306.39271 0 208700 -306.39274 -306.39274 0.35183132 0.060165457 0.92704385 0.06828464 -306.39274 0 208800 -306.39274 -306.39274 0.39194814 0.82188139 0.14333105 0.21063198 -306.39274 0 208900 -306.39274 -306.39274 0.037689753 -0.2272837 0.25121155 0.089141408 -306.39274 0 209000 -306.39274 -306.39274 0.0015490136 0.00070921268 0.0025080718 0.0014297563 -306.39274 0 209100 -306.39274 -306.39274 0.0011671569 0.0015744961 0.00084300728 0.0010839672 -306.39274 0 209200 -306.39274 -306.39274 1.1086675e-05 1.4579401e-06 2.0637941e-05 1.1164145e-05 -306.39274 0 209300 -306.39274 -306.39274 1.5205823e-09 2.7276252e-09 2.8167558e-09 -9.8263407e-10 -306.39274 0 209349 -306.39274 -306.39274 -2.6447569e-09 -1.1078104e-08 -5.5565479e-09 8.7003815e-09 -306.39274 0 Loop time of 0.896303 on 1 procs for 898 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 = -306.387256723 -306.392739708 -306.392739708 Force two-norm initial, final = 0.626483 1.99998e-11 Force max component initial, final = 0.553209 1.31178e-11 Final line search alpha, max atom move = 1 1.31178e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76068 | 0.76068 | 0.76068 | 0.0 | 84.87 Neigh | 0.02962 | 0.02962 | 0.02962 | 0.0 | 3.30 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 2.56 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.10 Other | | 0.08204 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 209349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209349 -306.36278 -306.36278 204.93924 81.441988 102.32789 431.04785 -306.36278 0 209400 -306.36769 -306.36769 -8.1686512 57.387872 -60.731804 -21.162021 -306.36769 0 209500 -306.36788 -306.36788 -0.64726358 -0.98662634 -0.28593279 -0.66923161 -306.36788 0 209600 -306.36788 -306.36788 -0.28073214 -0.32056124 -0.27121601 -0.25041919 -306.36788 0 209700 -306.36788 -306.36788 -0.15001863 -0.14427574 -0.17901202 -0.12676813 -306.36788 0 209800 -306.36788 -306.36788 0.1282064 0.1524387 0.12688536 0.10529514 -306.36788 0 209900 -306.36788 -306.36788 -0.0075079415 -0.007560049 -0.0078457321 -0.0071180434 -306.36788 0 209946 -306.36788 -306.36788 -6.0591428e-05 -0.00016824617 0.00010364368 -0.00011717179 -306.36788 0 Loop time of 0.554486 on 1 procs for 597 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 = -306.362778937 -306.367884144 -306.367884144 Force two-norm initial, final = 0.581837 4.62039e-07 Force max component initial, final = 0.510342 1.99304e-07 Final line search alpha, max atom move = 1 1.99304e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45954 | 0.45954 | 0.45954 | 0.0 | 82.88 Neigh | 0.033661 | 0.033661 | 0.033661 | 0.0 | 6.07 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 2.91 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.04447 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 209946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209946 -306.34303 -306.34303 177.48778 62.34659 85.592148 384.52459 -306.34303 0 210000 -306.34726 -306.34726 -15.589808 -4.9117015 -25.325492 -16.532232 -306.34726 0 210100 -306.34739 -306.34739 1.2653198 1.3603721 1.6653459 0.77024147 -306.34739 0 210200 -306.34739 -306.34739 0.29744741 0.20557925 0.48311863 0.20364436 -306.34739 0 210300 -306.34739 -306.34739 -0.56114274 -0.81470663 -0.66619848 -0.20252311 -306.34739 0 210400 -306.34739 -306.34739 -0.071087682 -0.081555426 -0.041466896 -0.090240724 -306.34739 0 210500 -306.34739 -306.34739 -4.4666983e-05 -0.00079669957 0.00028309504 0.00037960359 -306.34739 0 210600 -306.34739 -306.34739 -6.5094493e-06 -8.2272873e-07 -1.3902231e-05 -4.8033885e-06 -306.34739 0 210690 -306.34739 -306.34739 -2.8125471e-08 -3.6261514e-07 3.7292217e-07 -9.4683438e-08 -306.34739 0 Loop time of 0.771889 on 1 procs for 744 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 = -306.343027626 -306.347389136 -306.347389136 Force two-norm initial, final = 0.522176 9.13275e-10 Force max component initial, final = 0.455457 4.41856e-10 Final line search alpha, max atom move = 1 4.41856e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61521 | 0.61521 | 0.61521 | 0.0 | 79.70 Neigh | 0.028184 | 0.028184 | 0.028184 | 0.0 | 3.65 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 2.53 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.09 Other | | 0.1082 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210690 -306.32773 -306.32773 161.09977 67.845874 64.605679 350.84776 -306.32773 0 210700 -306.33078 -306.33078 -33.667717 -7.9324283 -5.6245806 -87.446143 -306.33078 0 210800 -306.33133 -306.33133 23.590059 18.183267 52.811527 -0.22461547 -306.33133 0 210900 -306.33135 -306.33135 -0.90052314 -1.7018292 -0.17491021 -0.82483002 -306.33135 0 211000 -306.33135 -306.33135 -0.70561715 -0.75948071 -1.0611251 -0.2962456 -306.33135 0 211100 -306.33135 -306.33135 -0.0099311721 0.0070048288 0.024315931 -0.061114276 -306.33135 0 211147 -306.33135 -306.33135 -0.00015695228 -0.0070298001 0.002067617 0.0044913263 -306.33135 0 Loop time of 0.441153 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.327734883 -306.331348281 -306.331348281 Force two-norm initial, final = 0.477297 1.62255e-05 Force max component initial, final = 0.415722 8.33268e-06 Final line search alpha, max atom move = 1 8.33268e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34669 | 0.34669 | 0.34669 | 0.0 | 78.59 Neigh | 0.044505 | 0.044505 | 0.044505 | 0.0 | 10.09 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 3.16 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.10 Other | | 0.03545 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211147 -306.31634 -306.31634 159.31808 99.762509 41.53858 336.65314 -306.31634 0 211200 -306.31923 -306.31923 7.6394012 -7.0441742 16.701003 13.261374 -306.31923 0 211300 -306.31932 -306.31932 -0.92273724 -6.5795278 -7.2612008 11.072517 -306.31932 0 211400 -306.31932 -306.31932 0.42255312 0.52338098 0.46526762 0.27901077 -306.31932 0 211500 -306.31932 -306.31932 0.12774879 0.24843666 0.02715226 0.10765745 -306.31932 0 211600 -306.31932 -306.31932 -0.045566093 -0.050876172 -0.10052368 0.014701577 -306.31932 0 211700 -306.31932 -306.31932 -0.014681199 -0.021603462 -0.045690793 0.023250659 -306.31932 0 211800 -306.31932 -306.31932 -0.055722929 0.012786337 -0.077398115 -0.10255701 -306.31932 0 211900 -306.31932 -306.31932 -0.0014077172 -0.0048790534 -0.016708218 0.01736412 -306.31932 0 212000 -306.31932 -306.31932 8.6648993e-07 4.7814182e-05 5.1281755e-05 -9.6496467e-05 -306.31932 0 212100 -306.31932 -306.31932 1.9473425e-09 -7.1636544e-08 -1.3274508e-07 2.1022366e-07 -306.31932 0 212200 -306.31932 -306.31932 -7.9993424e-08 -1.0500006e-07 -6.5669576e-08 -6.9310636e-08 -306.31932 0 212254 -306.31932 -306.31932 4.6433676e-09 -1.5725857e-08 6.0244261e-09 2.3631534e-08 -306.31932 0 Loop time of 1.43222 on 1 procs for 1107 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 = -306.316337868 -306.31931839 -306.31931839 Force two-norm initial, final = 0.459199 3.72925e-11 Force max component initial, final = 0.399034 2.80104e-11 Final line search alpha, max atom move = 1 2.80104e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 82.01 Neigh | 0.04472 | 0.04472 | 0.04472 | 0.0 | 3.12 Comm | 0.029741 | 0.029741 | 0.029741 | 0.0 | 2.08 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.08 Other | | 0.1819 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 212254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212254 -306.30825 -306.30825 158.27414 129.66507 17.679266 327.47808 -306.30825 0 212300 -306.31055 -306.31055 -7.5599444 -54.475994 6.4963649 25.299796 -306.31055 0 212400 -306.31063 -306.31063 -1.2519212 2.2046987 -6.3771835 0.41672112 -306.31063 0 212500 -306.31063 -306.31063 -0.20088353 -0.36628263 -0.040699039 -0.19566892 -306.31063 0 212600 -306.31063 -306.31063 0.046405014 0.045659093 0.071385868 0.02217008 -306.31063 0 212700 -306.31063 -306.31063 -0.00024213417 -0.00029283849 -0.00011365098 -0.00031991304 -306.31063 0 212800 -306.31063 -306.31063 -5.4951326e-06 -5.524819e-06 -7.1529448e-06 -3.807634e-06 -306.31063 0 212803 -306.31063 -306.31063 4.7807805e-06 -8.0221537e-07 8.0167153e-06 7.1278415e-06 -306.31063 0 Loop time of 0.51689 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308245349 -306.310627811 -306.310627811 Force two-norm initial, final = 0.449661 1.48362e-08 Force max component initial, final = 0.388281 9.50881e-09 Final line search alpha, max atom move = 1 9.50881e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42485 | 0.42485 | 0.42485 | 0.0 | 82.19 Neigh | 0.032653 | 0.032653 | 0.032653 | 0.0 | 6.32 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 2.95 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04354 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 212803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212803 -306.30271 -306.30271 147.93877 141.14612 -4.8503048 307.52049 -306.30271 0 212900 -306.30448 -306.30448 -1.1729992 -5.414019 -0.85521017 2.7502317 -306.30448 0 213000 -306.30449 -306.30449 -0.80555426 -1.0645567 0.07846191 -1.430568 -306.30449 0 213100 -306.30449 -306.30449 -0.42211196 -0.21131331 0.21947815 -1.2745007 -306.30449 0 213200 -306.30449 -306.30449 0.10052848 0.15222863 0.067794766 0.081562046 -306.30449 0 213300 -306.30449 -306.30449 0.010240716 0.015624585 -0.00014516066 0.015242722 -306.30449 0 213345 -306.30449 -306.30449 -0.0049661725 -0.0032747452 -0.010197972 -0.0014258 -306.30449 0 Loop time of 0.515054 on 1 procs for 542 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 = -306.302710347 -306.304486266 -306.304486266 Force two-norm initial, final = 0.425012 1.30721e-05 Force max component initial, final = 0.364728 1.20998e-05 Final line search alpha, max atom move = 1 1.20998e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42905 | 0.42905 | 0.42905 | 0.0 | 83.30 Neigh | 0.026483 | 0.026483 | 0.026483 | 0.0 | 5.14 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 2.93 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.04381 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 213345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213345 -306.29891 -306.29891 126.85847 132.10194 -22.235667 270.70913 -306.29891 0 213400 -306.30004 -306.30004 2.4900282 8.2642316 -2.6014794 1.8073324 -306.30004 0 213500 -306.3001 -306.3001 -4.8204588 -4.3131781 -3.18157 -6.9666283 -306.3001 0 213600 -306.3001 -306.3001 -1.8218124 -2.0807734 -2.0421862 -1.3424774 -306.3001 0 213700 -306.3001 -306.3001 -0.52166959 -1.4533059 -0.92152438 0.80982155 -306.3001 0 213800 -306.30011 -306.30011 -0.053638167 -0.057651037 -0.04773671 -0.055526755 -306.30011 0 213878 -306.30011 -306.30011 -0.010736698 -0.014713083 -0.005483002 -0.012014009 -306.30011 0 Loop time of 0.952135 on 1 procs for 533 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 = -306.298911632 -306.300106134 -306.300106134 Force two-norm initial, final = 0.375476 2.35313e-05 Force max component initial, final = 0.321156 1.74567e-05 Final line search alpha, max atom move = 1 1.74567e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75428 | 0.75428 | 0.75428 | 0.0 | 79.22 Neigh | 0.023861 | 0.023861 | 0.023861 | 0.0 | 2.51 Comm | 0.053913 | 0.053913 | 0.053913 | 0.0 | 5.66 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.06 Other | | 0.1194 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 213878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213878 -306.29622 -306.29622 97.963604 108.03217 -32.098424 217.95707 -306.29622 0 213900 -306.29682 -306.29682 -7.2625848 11.081707 -27.272716 -5.5967451 -306.29682 0 214000 -306.29691 -306.29691 0.22304004 2.4493359 -5.8708451 4.0906293 -306.29691 0 214100 -306.29692 -306.29692 0.15343986 0.2119205 0.1360543 0.11234477 -306.29692 0 214200 -306.29692 -306.29692 0.27033662 0.22701369 0.20781835 0.37617782 -306.29692 0 214300 -306.29692 -306.29692 -0.045309412 -0.051426363 -0.049889654 -0.034612219 -306.29692 0 214400 -306.29692 -306.29692 0.016327998 0.024393057 0.018686422 0.0059045151 -306.29692 0 214500 -306.29692 -306.29692 -0.050829592 -0.065011149 -0.056136504 -0.031341125 -306.29692 0 214522 -306.29692 -306.29692 0.0011990818 -0.00040722206 -0.0030562951 0.0070607627 -306.29692 0 Loop time of 0.677708 on 1 procs for 644 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 = -306.2962227 -306.29691742 -306.29691742 Force two-norm initial, final = 0.30296 1.00942e-05 Force max component initial, final = 0.258633 8.37833e-06 Final line search alpha, max atom move = 1 8.37833e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58881 | 0.58881 | 0.58881 | 0.0 | 86.88 Neigh | 0.014774 | 0.014774 | 0.014774 | 0.0 | 2.18 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 2.65 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.09 Other | | 0.0554 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 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 : 214522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214522 -306.29447 -306.29447 69.326288 82.010331 -34.543549 160.51208 -306.29447 0 214600 -306.29479 -306.29479 -0.4801082 -5.4999569 6.4345441 -2.3749118 -306.29479 0 214700 -306.2948 -306.2948 0.058120781 7.9540451e-05 0.14031495 0.033967857 -306.2948 0 214800 -306.2948 -306.2948 0.026423244 0.031588432 0.056498161 -0.0088168602 -306.2948 0 214900 -306.2948 -306.2948 0.0082764509 0.0060117813 0.044058669 -0.025241097 -306.2948 0 214962 -306.2948 -306.2948 -0.0021264381 -0.00068866776 0.010866014 -0.01655666 -306.2948 0 Loop time of 0.534123 on 1 procs for 440 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 = -306.294466788 -306.294800331 -306.294800331 Force two-norm initial, final = 0.224897 2.71769e-05 Force max component initial, final = 0.1905 1.96496e-05 Final line search alpha, max atom move = 1 1.96496e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45564 | 0.45564 | 0.45564 | 0.0 | 85.31 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 4.42 Comm | 0.013172 | 0.013172 | 0.013172 | 0.0 | 2.47 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.09 Other | | 0.04112 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 214962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214962 -306.29367 -306.29367 43.586227 61.863472 -32.123844 101.01905 -306.29367 0 215000 -306.29376 -306.29376 0.12831792 -1.0896847 1.1615982 0.31304021 -306.29376 0 215100 -306.29378 -306.29378 -0.19111687 0.15934556 -0.54586556 -0.18683061 -306.29378 0 215200 -306.29378 -306.29378 -0.074310362 -0.21408859 0.062484616 -0.071327114 -306.29378 0 215300 -306.29378 -306.29378 -0.057629355 -0.015659756 -0.10315713 -0.054071184 -306.29378 0 215400 -306.29378 -306.29378 -1.082233e-05 -3.7645721e-05 -8.8225898e-05 9.3404629e-05 -306.29378 0 215500 -306.29378 -306.29378 -7.8551711e-09 -3.1768653e-07 4.4947166e-08 2.4917385e-07 -306.29378 0 215600 -306.29378 -306.29378 1.0813861e-07 9.9344171e-08 1.0797693e-07 1.1709474e-07 -306.29378 0 215653 -306.29378 -306.29378 3.2058951e-08 -1.9160577e-09 4.4663826e-08 5.3429085e-08 -306.29378 0 Loop time of 0.676035 on 1 procs for 691 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 = -306.293666718 -306.293777086 -306.293777086 Force two-norm initial, final = 0.148678 8.30306e-11 Force max component initial, final = 0.119907 6.34179e-11 Final line search alpha, max atom move = 1 6.34179e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5838 | 0.5838 | 0.5838 | 0.0 | 86.36 Neigh | 0.0089014 | 0.0089014 | 0.0089014 | 0.0 | 1.32 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 3.04 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.12 Other | | 0.06181 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 215653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215653 -306.29361 -306.29361 16.659893 41.322282 -27.635603 36.293001 -306.29361 0 215700 -306.29362 -306.29362 -2.295098 -0.47983746 -4.1760783 -2.2293782 -306.29362 0 215800 -306.29362 -306.29362 -0.31445484 -0.19093941 -0.85258893 0.10016383 -306.29362 0 215900 -306.29362 -306.29362 -0.67911809 -0.59165372 -1.148578 -0.29712254 -306.29362 0 216000 -306.29362 -306.29362 -0.07160762 -0.043174918 -0.054673558 -0.11697438 -306.29362 0 216100 -306.29362 -306.29362 0.01586601 0.00505975 -0.0030597391 0.045598018 -306.29362 0 216200 -306.29362 -306.29362 1.7961474e-06 1.1286764e-05 -3.377121e-05 2.7872888e-05 -306.29362 0 216300 -306.29362 -306.29362 -2.8062546e-06 -3.4120063e-06 -2.5051223e-06 -2.5016351e-06 -306.29362 0 216400 -306.29362 -306.29362 -1.3287161e-08 -2.2292161e-08 -5.4087641e-09 -1.216056e-08 -306.29362 0 216500 -306.29362 -306.29362 2.2524339e-10 3.220378e-09 7.5946689e-09 -1.0139317e-08 -306.29362 0 216503 -306.29362 -306.29362 -1.1681842e-09 1.1411147e-09 -1.9997206e-09 -2.6459467e-09 -306.29362 0 Loop time of 0.814507 on 1 procs for 850 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 = -306.293609738 -306.293622764 -306.293622764 Force two-norm initial, final = 0.0735085 6.21506e-12 Force max component initial, final = 0.0490521 3.14087e-12 Final line search alpha, max atom move = 1 3.14087e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70915 | 0.70915 | 0.70915 | 0.0 | 87.06 Neigh | 0.0045624 | 0.0045624 | 0.0045624 | 0.0 | 0.56 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 2.91 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.11 Other | | 0.07597 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 216503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216503 -306.29428 -306.29428 -14.105574 16.19697 -22.549356 -35.964335 -306.29428 0 216600 -306.29433 -306.29433 -0.54631951 -0.39215856 -0.9387465 -0.30805348 -306.29433 0 216700 -306.29433 -306.29433 -0.2799367 -0.47699403 -0.24988599 -0.11293008 -306.29433 0 216800 -306.29433 -306.29433 -0.088297436 -0.037279484 -0.25570943 0.028096607 -306.29433 0 216900 -306.29433 -306.29433 -0.022338743 -0.022521914 -0.023153974 -0.02134034 -306.29433 0 217000 -306.29433 -306.29433 -0.0042360314 -0.0047193866 -0.0039107208 -0.0040779869 -306.29433 0 217100 -306.29433 -306.29433 1.9253016e-05 3.8713388e-05 1.6100388e-05 2.9452708e-06 -306.29433 0 217200 -306.29433 -306.29433 -8.2933503e-07 -1.0859985e-06 -4.9683105e-07 -9.0517553e-07 -306.29433 0 217300 -306.29433 -306.29433 -8.6677104e-09 -1.6837475e-08 -1.2644002e-09 -7.9012562e-09 -306.29433 0 217400 -306.29433 -306.29433 -5.439105e-09 -5.066144e-09 -1.0448441e-08 -8.0273023e-10 -306.29433 0 217408 -306.29433 -306.29433 -4.5903991e-09 -1.3465467e-09 -6.996008e-09 -5.4286426e-09 -306.29433 0 Loop time of 0.847638 on 1 procs for 905 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294279882 -306.294331468 -306.294331468 Force two-norm initial, final = 0.0594601 1.32926e-11 Force max component initial, final = 0.042693 8.3049e-12 Final line search alpha, max atom move = 1 8.3049e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73783 | 0.73783 | 0.73783 | 0.0 | 87.05 Neigh | 0.0062191 | 0.0062191 | 0.0062191 | 0.0 | 0.73 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 2.91 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.07785 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 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 : 217408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217408 -306.29588 -306.29588 -51.880513 -18.868469 -18.999022 -117.77405 -306.29588 0 217500 -306.29614 -306.29614 -1.1553067 1.8979343 -0.11376857 -5.2500858 -306.29614 0 217600 -306.29614 -306.29614 0.18421017 0.21686224 -0.080217601 0.41598587 -306.29614 0 217700 -306.29614 -306.29614 0.4325019 0.84755075 0.067962027 0.38199292 -306.29614 0 217800 -306.29614 -306.29614 0.064792278 0.15595701 -0.03772908 0.0761489 -306.29614 0 217900 -306.29614 -306.29614 0.098656559 0.085784834 0.13899415 0.071190696 -306.29614 0 218000 -306.29614 -306.29614 0.021747127 0.043437745 0.017321903 0.0044817324 -306.29614 0 218100 -306.29614 -306.29614 0.00010833356 -0.00089593487 0.0009086259 0.00031230966 -306.29614 0 218200 -306.29614 -306.29614 5.6572743e-09 -4.6681085e-07 8.3802501e-07 -3.5424234e-07 -306.29614 0 218300 -306.29614 -306.29614 7.5068277e-08 1.7196636e-07 6.5072352e-08 -1.183388e-08 -306.29614 0 218375 -306.29614 -306.29614 3.7955331e-09 7.9011207e-09 -1.8101563e-09 5.295635e-09 -306.29614 0 Loop time of 0.92004 on 1 procs for 967 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 = -306.295884571 -306.296144882 -306.296144882 Force two-norm initial, final = 0.152299 1.42577e-11 Force max component initial, final = 0.139804 9.37808e-12 Final line search alpha, max atom move = 1 9.37808e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78876 | 0.78876 | 0.78876 | 0.0 | 85.73 Neigh | 0.018378 | 0.018378 | 0.018378 | 0.0 | 2.00 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 2.96 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.11 Other | | 0.08455 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218375 -306.2985 -306.2985 -98.015526 -65.556902 -19.15667 -209.33301 -306.2985 0 218400 -306.2991 -306.2991 -24.409213 3.6914584 -44.58898 -32.330116 -306.2991 0 218500 -306.29919 -306.29919 -0.1673459 -0.32227707 -0.24305635 0.063295724 -306.29919 0 218600 -306.29919 -306.29919 -0.39481836 -0.33325371 -0.43827274 -0.41292865 -306.29919 0 218700 -306.29919 -306.29919 0.0006438834 0.00082397749 0.0006214567 0.00048621602 -306.29919 0 218800 -306.29919 -306.29919 -3.5441504e-08 -1.2802448e-08 -8.3522964e-08 -9.999101e-09 -306.29919 0 218900 -306.29919 -306.29919 -5.2132e-09 1.262768e-09 -2.3180795e-09 -1.4584289e-08 -306.29919 0 218911 -306.29919 -306.29919 3.2976748e-09 2.223424e-09 3.633485e-09 4.0361154e-09 -306.29919 0 Loop time of 0.523814 on 1 procs for 536 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 = -306.29849505 -306.299190461 -306.299190461 Force two-norm initial, final = 0.273114 9.35796e-12 Force max component initial, final = 0.248464 4.79067e-12 Final line search alpha, max atom move = 1 4.79067e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44267 | 0.44267 | 0.44267 | 0.0 | 84.51 Neigh | 0.017753 | 0.017753 | 0.017753 | 0.0 | 3.39 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 2.93 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.11 Other | | 0.04738 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 218911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218911 -306.30262 -306.30262 -147.6828 -112.23281 -24.79396 -306.02163 -306.30262 0 219000 -306.30398 -306.30398 8.6489076 9.339088 8.4043301 8.2033047 -306.30398 0 219100 -306.30401 -306.30401 0.10520933 -0.077108296 0.025899146 0.36683713 -306.30401 0 219200 -306.30401 -306.30401 -0.083956197 -0.69128386 0.38909122 0.050324039 -306.30401 0 219300 -306.30401 -306.30401 -0.48905268 -0.60694783 -0.41713568 -0.44307454 -306.30401 0 219400 -306.30401 -306.30401 0.083256648 0.058474496 0.081360401 0.10993505 -306.30401 0 219500 -306.30401 -306.30401 0.024421728 0.03654752 0.020029566 0.016688098 -306.30401 0 219600 -306.30401 -306.30401 0.0030021995 0.0011106588 0.0035241102 0.0043718296 -306.30401 0 219700 -306.30401 -306.30401 -3.8086552e-06 -3.5857656e-06 -3.9917209e-06 -3.8484791e-06 -306.30401 0 219800 -306.30401 -306.30401 6.8305795e-08 7.5975002e-08 6.3346178e-08 6.5596206e-08 -306.30401 0 219840 -306.30401 -306.30401 -2.8051715e-08 -3.0305494e-08 -2.7376994e-08 -2.6472658e-08 -306.30401 0 Loop time of 0.906268 on 1 procs for 929 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 = -306.302616642 -306.304014995 -306.304014995 Force two-norm initial, final = 0.402702 5.92838e-11 Force max component initial, final = 0.363159 3.5956e-11 Final line search alpha, max atom move = 1 3.5956e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76657 | 0.76657 | 0.76657 | 0.0 | 84.59 Neigh | 0.0279 | 0.0279 | 0.0279 | 0.0 | 3.08 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 3.02 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.11 Other | | 0.08329 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 219840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219840 -306.30969 -306.30969 -193.42719 -147.28022 -35.456654 -397.54471 -306.30969 0 219900 -306.31195 -306.31195 -25.518669 0.26404911 -28.864986 -47.955068 -306.31195 0 220000 -306.31203 -306.31203 5.0116139 4.1673824 4.9130486 5.9544107 -306.31203 0 220100 -306.31204 -306.31204 -0.88026282 -1.5339656 -0.85606613 -0.25075673 -306.31204 0 220200 -306.31204 -306.31204 -0.068377214 0.020632323 -0.17868662 -0.047077341 -306.31204 0 220300 -306.31204 -306.31204 -0.043245464 -0.072839408 0.0026342125 -0.059531196 -306.31204 0 220400 -306.31204 -306.31204 -0.0081213723 -0.010906764 -0.0063038591 -0.0071534941 -306.31204 0 220500 -306.31204 -306.31204 -0.00064679879 -0.00064982759 -0.000338248 -0.00095232079 -306.31204 0 220600 -306.31204 -306.31204 -1.4597485e-07 -2.6265838e-06 8.9993498e-07 1.2887242e-06 -306.31204 0 220690 -306.31204 -306.31204 -2.8787438e-07 -2.1155055e-07 -3.8107824e-07 -2.7099433e-07 -306.31204 0 Loop time of 0.850134 on 1 procs for 850 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 = -306.309693163 -306.312036151 -306.312036151 Force two-norm initial, final = 0.523009 6.48475e-10 Force max component initial, final = 0.471638 4.51882e-10 Final line search alpha, max atom move = 1 4.51882e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69981 | 0.69981 | 0.69981 | 0.0 | 82.32 Neigh | 0.045843 | 0.045843 | 0.045843 | 0.0 | 5.39 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 3.07 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.10 Other | | 0.07732 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 220690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220690 -306.32195 -306.32195 -230.54642 -162.07365 -50.291353 -479.27426 -306.32195 0 220700 -306.32451 -306.32451 -262.80772 -219.98519 -297.34484 -271.09313 -306.32451 0 220800 -306.32541 -306.32541 -4.8819605 -1.447937 -8.9986749 -4.1992695 -306.32541 0 220900 -306.32543 -306.32543 0.8168323 1.9459507 0.876821 -0.37227483 -306.32543 0 221000 -306.32543 -306.32543 0.098524502 0.088809487 0.034043876 0.17272014 -306.32543 0 221100 -306.32543 -306.32543 0.020257099 0.067375762 0.017545523 -0.024149987 -306.32543 0 221200 -306.32543 -306.32543 0.016502468 0.044951433 -0.0367336 0.041289572 -306.32543 0 221300 -306.32543 -306.32543 0.026151642 0.020300938 0.023201452 0.034952536 -306.32543 0 221400 -306.32543 -306.32543 0.0013703227 -0.014112546 0.0022204538 0.016003061 -306.32543 0 221500 -306.32543 -306.32543 -0.00083962203 -0.0012761603 -0.00086214789 -0.00038055791 -306.32543 0 221539 -306.32543 -306.32543 8.53821e-07 -3.0268041e-07 2.4229087e-07 2.6218525e-06 -306.32543 0 Loop time of 0.93023 on 1 procs for 849 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 = -306.321950581 -306.325428126 -306.325428126 Force two-norm initial, final = 0.625338 3.01934e-08 Force max component initial, final = 0.56839 7.36307e-09 Final line search alpha, max atom move = 1 7.36307e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77112 | 0.77112 | 0.77112 | 0.0 | 82.90 Neigh | 0.055141 | 0.055141 | 0.055141 | 0.0 | 5.93 Comm | 0.0331 | 0.0331 | 0.0331 | 0.0 | 3.56 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.06981 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 221539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221539 -306.34213 -306.34213 -260.35194 -155.63733 -69.419202 -555.99929 -306.34213 0 221600 -306.34672 -306.34672 -0.16849579 3.373176 -0.32642283 -3.5522406 -306.34672 0 221700 -306.34691 -306.34691 6.6281635 4.4404645 6.9487026 8.4953233 -306.34691 0 221800 -306.34691 -306.34691 -0.36882774 -0.38981737 -0.13345363 -0.58321222 -306.34691 0 221900 -306.34691 -306.34691 -2.738263 -3.3196798 -2.5515247 -2.3435844 -306.34691 0 222000 -306.34691 -306.34691 -0.18949923 -0.1114939 -0.23266459 -0.22433919 -306.34691 0 222100 -306.34691 -306.34691 -0.21582168 -0.20310993 -0.18158961 -0.26276549 -306.34691 0 222200 -306.34691 -306.34691 -0.15880558 -0.169955 -0.27408969 -0.032372046 -306.34691 0 222300 -306.34691 -306.34691 0.01563755 0.067263362 0.11742458 -0.13777529 -306.34691 0 222400 -306.34691 -306.34691 0.018131137 0.017334144 -0.0058790907 0.042938357 -306.34691 0 222500 -306.34691 -306.34691 -0.0011967364 -0.0032062943 -0.001076567 0.00069265197 -306.34691 0 222600 -306.34691 -306.34691 2.5108005e-05 0.0015672523 -0.0012137723 -0.00027815596 -306.34691 0 222700 -306.34691 -306.34691 -1.9934233e-05 -2.3505107e-05 -1.671255e-05 -1.9585042e-05 -306.34691 0 222800 -306.34691 -306.34691 -1.9593282e-09 3.1489239e-09 9.1783559e-09 -1.8205264e-08 -306.34691 0 222900 -306.34691 -306.34691 6.3137748e-09 1.0182183e-08 7.876264e-10 7.9715146e-09 -306.34691 0 222913 -306.34691 -306.34691 -1.2695186e-09 -1.5142527e-09 1.7657859e-09 -4.060089e-09 -306.34691 0 Loop time of 1.38589 on 1 procs for 1374 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 = -306.342128243 -306.346913319 -306.346913319 Force two-norm initial, final = 0.716061 6.99809e-12 Force max component initial, final = 0.659089 4.81336e-12 Final line search alpha, max atom move = 1 4.81336e-12 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1815 | 1.1815 | 1.1815 | 0.0 | 85.25 Neigh | 0.030773 | 0.030773 | 0.030773 | 0.0 | 2.22 Comm | 0.035431 | 0.035431 | 0.035431 | 0.0 | 2.56 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.09 Other | | 0.1367 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 69 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222913 -306.37307 -306.37307 -285.12154 -137.30014 -90.541469 -627.52301 -306.37307 0 223000 -306.37909 -306.37909 17.742836 -9.4691682 34.849315 27.848361 -306.37909 0 223100 -306.37919 -306.37919 -1.6287689 -13.296513 11.803449 -3.3932427 -306.37919 0 223200 -306.37922 -306.37922 0.29588426 1.3435962 -0.92151789 0.46557448 -306.37922 0 223300 -306.37922 -306.37922 -0.0049619791 -0.0050433618 -0.0048991015 -0.0049434739 -306.37922 0 223350 -306.37922 -306.37922 -0.0068847795 -0.0059322376 -0.0063746056 -0.0083474953 -306.37922 0 Loop time of 0.477916 on 1 procs for 437 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 = -306.373065396 -306.379216594 -306.379216594 Force two-norm initial, final = 0.799503 2.30635e-05 Force max component initial, final = 0.743498 9.89167e-06 Final line search alpha, max atom move = 1 9.89167e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38876 | 0.38876 | 0.38876 | 0.0 | 81.35 Neigh | 0.039551 | 0.039551 | 0.039551 | 0.0 | 8.28 Comm | 0.013848 | 0.013848 | 0.013848 | 0.0 | 2.90 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.03525 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 223350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223350 -306.41648 -306.41648 -304.90074 -126.59354 -107.30158 -680.8071 -306.41648 0 223400 -306.42343 -306.42343 4.8433646 2.7286354 6.528837 5.2726213 -306.42343 0 223500 -306.42371 -306.42371 -0.025871044 0.11724053 -0.0339852 -0.16086847 -306.42371 0 223600 -306.42371 -306.42371 0.45136228 0.76456289 1.0642918 -0.4747679 -306.42371 0 223700 -306.42371 -306.42371 -0.30262585 -0.37581561 -0.10146235 -0.43059961 -306.42371 0 223759 -306.42371 -306.42371 -0.0080976758 -0.011374999 0.00070598323 -0.013624012 -306.42371 0 Loop time of 0.382128 on 1 procs for 409 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.41647958 -306.423710522 -306.423710522 Force two-norm initial, final = 0.864408 2.14759e-05 Force max component initial, final = 0.806188 1.61362e-05 Final line search alpha, max atom move = 1 1.61362e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30625 | 0.30625 | 0.30625 | 0.0 | 80.14 Neigh | 0.031439 | 0.031439 | 0.031439 | 0.0 | 8.23 Comm | 0.012346 | 0.012346 | 0.012346 | 0.0 | 3.23 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.10 Other | | 0.03165 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 223759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223759 -306.4714 -306.4714 -313.74043 -121.70521 -117.45877 -702.05733 -306.4714 0 223800 -306.47857 -306.47857 -1.1498057 -33.654617 31.972158 -1.766959 -306.47857 0 223900 -306.47903 -306.47903 -2.7240056 -4.7995988 -4.8887568 1.5163388 -306.47903 0 224000 -306.47904 -306.47904 -0.014151824 0.42198181 0.0096965257 -0.47413381 -306.47904 0 224100 -306.47904 -306.47904 0.06251967 0.10618 0.061607764 0.01977124 -306.47904 0 224200 -306.47904 -306.47904 0.0010544177 0.00082749665 0.0010682554 0.001267501 -306.47904 0 224276 -306.47904 -306.47904 6.5498429e-05 -0.00069813226 0.0013624129 -0.00046778532 -306.47904 0 Loop time of 0.45619 on 1 procs for 517 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 = -306.471402463 -306.479039336 -306.479039336 Force two-norm initial, final = 0.891743 1.93363e-06 Force max component initial, final = 0.83089 1.6114e-06 Final line search alpha, max atom move = 1 1.6114e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36701 | 0.36701 | 0.36701 | 0.0 | 80.45 Neigh | 0.026787 | 0.026787 | 0.026787 | 0.0 | 5.87 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 3.07 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.11 Other | | 0.04783 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224276 -306.53375 -306.53375 -307.14799 -113.93884 -123.39279 -684.11232 -306.53375 0 224300 -306.54005 -306.54005 115.95058 62.717124 32.888073 252.24655 -306.54005 0 224400 -306.54085 -306.54085 11.058629 8.4551677 -6.3725051 31.093226 -306.54085 0 224500 -306.54086 -306.54086 1.2522702 -0.63405641 2.507766 1.8831012 -306.54086 0 224600 -306.54087 -306.54087 0.66408414 1.2683029 0.96360942 -0.2396599 -306.54087 0 224700 -306.54087 -306.54087 -0.0043848724 0.029071133 -0.065595914 0.023370164 -306.54087 0 224776 -306.54087 -306.54087 0.0061501303 0.033646491 -0.038686644 0.023490544 -306.54087 0 Loop time of 0.496728 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.533752624 -306.540866326 -306.540866326 Force two-norm initial, final = 0.870303 8.6943e-05 Force max component initial, final = 0.809223 4.57358e-05 Final line search alpha, max atom move = 1 4.57358e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38927 | 0.38927 | 0.38927 | 0.0 | 78.37 Neigh | 0.048937 | 0.048937 | 0.048937 | 0.0 | 9.85 Comm | 0.016492 | 0.016492 | 0.016492 | 0.0 | 3.32 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04144 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 116 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 : 224776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224776 -306.59656 -306.59656 -284.35949 -107.52903 -126.26451 -619.28493 -306.59656 0 224800 -306.60155 -306.60155 -157.22075 -121.53102 -155.12179 -195.00945 -306.60155 0 224900 -306.60217 -306.60217 -0.44370566 -0.010459611 0.90637556 -2.2270329 -306.60217 0 225000 -306.60219 -306.60219 0.25697489 0.5098366 -0.10937982 0.3704679 -306.60219 0 225100 -306.60219 -306.60219 0.65681377 0.31453855 0.45602116 1.1998816 -306.60219 0 225200 -306.60219 -306.60219 0.021416588 0.22554312 0.10535734 -0.2666507 -306.60219 0 225300 -306.60219 -306.60219 0.0041601458 0.003516619 0.0061788411 0.0027849771 -306.60219 0 225400 -306.60219 -306.60219 -5.8482771e-05 -0.00032599725 0.00052901767 -0.00037846873 -306.60219 0 225500 -306.60219 -306.60219 -4.1443145e-08 -2.584926e-06 3.6066222e-06 -1.1460257e-06 -306.60219 0 225592 -306.60219 -306.60219 -5.2203201e-09 3.3569114e-10 -8.3897863e-09 -7.6068653e-09 -306.60219 0 Loop time of 0.729212 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.596561049 -306.602194742 -306.602194742 Force two-norm initial, final = 0.791644 2.64261e-11 Force max component initial, final = 0.732191 9.91468e-12 Final line search alpha, max atom move = 1 9.91468e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59742 | 0.59742 | 0.59742 | 0.0 | 81.93 Neigh | 0.045184 | 0.045184 | 0.045184 | 0.0 | 6.20 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 3.22 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.06223 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225592 -306.651 -306.651 -245.10669 -105.76617 -125.68695 -503.86694 -306.651 0 225600 -306.65339 -306.65339 58.706128 54.105782 54.034544 67.978058 -306.65339 0 225700 -306.65453 -306.65453 -14.402542 -6.7082679 -24.763853 -11.735506 -306.65453 0 225800 -306.65455 -306.65455 4.2690278 3.6889196 4.5925826 4.5255811 -306.65455 0 225900 -306.65455 -306.65455 -0.37137378 -1.2188377 -0.04069984 0.14541619 -306.65455 0 226000 -306.65455 -306.65455 -0.0026076817 0.023549246 0.00062015109 -0.031992443 -306.65455 0 226100 -306.65455 -306.65455 -0.00059156421 0.0033624591 -0.0051685668 3.1415123e-05 -306.65455 0 226200 -306.65455 -306.65455 -7.5862913e-06 -6.478022e-06 -8.8789155e-06 -7.4019365e-06 -306.65455 0 226300 -306.65455 -306.65455 1.6192748e-08 -2.3774364e-08 4.411373e-08 2.8238879e-08 -306.65455 0 226391 -306.65455 -306.65455 -4.271685e-09 -3.4514866e-09 -3.6658267e-09 -5.6977419e-09 -306.65455 0 Loop time of 0.72444 on 1 procs for 799 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.650995494 -306.654550793 -306.654550793 Force two-norm initial, final = 0.652993 1.08537e-11 Force max component initial, final = 0.595488 6.73497e-12 Final line search alpha, max atom move = 1 6.73497e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60767 | 0.60767 | 0.60767 | 0.0 | 83.88 Neigh | 0.029006 | 0.029006 | 0.029006 | 0.0 | 4.00 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.08 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.11 Other | | 0.06451 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226391 -306.68867 -306.68867 -188.77311 -104.62609 -118.15753 -343.5357 -306.68867 0 226400 -306.68973 -306.68973 -30.337711 -77.28979 -77.702621 63.979279 -306.68973 0 226500 -306.69023 -306.69023 0.12433993 11.295633 -3.4528396 -7.4697736 -306.69023 0 226600 -306.69023 -306.69023 -0.031009971 0.17601559 -0.38639405 0.11734855 -306.69023 0 226700 -306.69023 -306.69023 -0.49865949 -0.38467067 -0.56473593 -0.54657187 -306.69023 0 226800 -306.69023 -306.69023 -0.0028625967 -0.0039820581 -0.0048878161 0.000282084 -306.69023 0 226900 -306.69023 -306.69023 -0.00011182761 0.00036581532 -2.8154553e-06 -0.00069848268 -306.69023 0 227000 -306.69023 -306.69023 2.156089e-06 3.5445564e-05 2.0925903e-06 -3.1069887e-05 -306.69023 0 227100 -306.69023 -306.69023 -2.4448977e-06 -1.9664813e-06 -2.7139987e-06 -2.6542132e-06 -306.69023 0 227200 -306.69023 -306.69023 -2.0008964e-08 5.799725e-08 -5.7236267e-09 -1.1230051e-07 -306.69023 0 227258 -306.69023 -306.69023 -5.5062692e-09 -6.1409129e-09 3.2917429e-09 -1.3669638e-08 -306.69023 0 Loop time of 0.782333 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.688672698 -306.690229501 -306.690229501 Force two-norm initial, final = 0.463385 1.91299e-11 Force max component initial, final = 0.405871 1.61512e-11 Final line search alpha, max atom move = 1 1.61512e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65031 | 0.65031 | 0.65031 | 0.0 | 83.12 Neigh | 0.038712 | 0.038712 | 0.038712 | 0.0 | 4.95 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 3.04 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.06851 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 96 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 : 227258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227258 -306.70448 -306.70448 -118.28151 -95.684635 -102.61348 -156.54643 -306.70448 0 227300 -306.70476 -306.70476 -2.9118632 -1.5342647 -3.559049 -3.6422759 -306.70476 0 227400 -306.70478 -306.70478 -1.9172791 -3.1600402 -2.6419671 0.050170001 -306.70478 0 227500 -306.70478 -306.70478 -1.587574 -1.2133801 -3.245222 -0.30412008 -306.70478 0 227600 -306.70478 -306.70478 -0.96516785 -2.1574086 0.6377633 -1.3758583 -306.70478 0 227700 -306.70478 -306.70478 -0.13156774 -0.098367875 -0.15912887 -0.13720648 -306.70478 0 227800 -306.70478 -306.70478 -0.0068834733 -0.0046815557 -0.0072985043 -0.0086703599 -306.70478 0 227894 -306.70478 -306.70478 -0.00066508554 -0.00036509396 -0.0012473789 -0.00038278374 -306.70478 0 Loop time of 0.564565 on 1 procs for 636 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 = -306.70447747 -306.70478414 -306.70478414 Force two-norm initial, final = 0.254042 1.60107e-06 Force max component initial, final = 0.184908 1.47319e-06 Final line search alpha, max atom move = 1 1.47319e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48368 | 0.48368 | 0.48368 | 0.0 | 85.67 Neigh | 0.012139 | 0.012139 | 0.012139 | 0.0 | 2.15 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 2.89 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.11 Other | | 0.05172 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 227894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227894 -306.6983 -306.6983 -34.227902 -59.516713 -79.807882 36.640889 -306.6983 0 227900 -306.69836 -306.69836 25.187466 27.333118 56.758495 -8.5292144 -306.69836 0 228000 -306.69838 -306.69838 -0.65330285 -0.97891966 -0.19517495 -0.78581393 -306.69838 0 228100 -306.69838 -306.69838 -0.01788181 -0.0083047875 -0.01253279 -0.032807852 -306.69838 0 228200 -306.69838 -306.69838 0.096371944 0.1000731 0.10674499 0.082297745 -306.69838 0 228300 -306.69838 -306.69838 0.00016586593 0.00014956646 0.00014259026 0.00020544106 -306.69838 0 228400 -306.69838 -306.69838 -1.0262852e-08 -8.8994616e-09 -1.1553925e-09 -2.0733703e-08 -306.69838 0 228500 -306.69838 -306.69838 -2.3790123e-08 -1.570994e-08 -2.7608742e-08 -2.8051688e-08 -306.69838 0 228541 -306.69838 -306.69838 -1.8064549e-09 -1.5401372e-09 -3.2713388e-09 -6.0788871e-10 -306.69838 0 Loop time of 0.763135 on 1 procs for 647 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 = -306.698303752 -306.698384478 -306.698384478 Force two-norm initial, final = 0.128828 5.09164e-12 Force max component initial, final = 0.0942529 3.86361e-12 Final line search alpha, max atom move = 1 3.86361e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62275 | 0.62275 | 0.62275 | 0.0 | 81.60 Neigh | 0.0081935 | 0.0081935 | 0.0081935 | 0.0 | 1.07 Comm | 0.016268 | 0.016268 | 0.016268 | 0.0 | 2.13 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.08 Other | | 0.1152 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228541 -306.66387 -306.66387 176.86735 52.031356 139.15043 339.42027 -306.66387 0 228600 -306.66523 -306.66523 8.0869235 20.094779 -2.672499 6.8384909 -306.66523 0 228700 -306.6653 -306.6653 0.53855239 -0.4079486 4.0804151 -2.0568093 -306.6653 0 228800 -306.6653 -306.6653 1.0019887 2.0191926 1.2311889 -0.24441543 -306.6653 0 228900 -306.6653 -306.6653 1.0552069 1.1290209 0.88533425 1.1512655 -306.6653 0 229000 -306.6653 -306.6653 -0.015156405 0.0080900177 -0.017893286 -0.035665946 -306.6653 0 229100 -306.6653 -306.6653 0.00036040949 7.1697282e-05 0.00038841703 0.00062111415 -306.6653 0 229200 -306.6653 -306.6653 -1.7653249e-05 -1.7024697e-05 -5.2417912e-06 -3.0693257e-05 -306.6653 0 229300 -306.6653 -306.6653 -5.0034733e-08 1.9818626e-06 -9.2946585e-07 -1.2025009e-06 -306.6653 0 229393 -306.6653 -306.6653 -6.1254214e-09 -3.2483748e-09 5.2398695e-09 -2.0367759e-08 -306.6653 0 Loop time of 1.17633 on 1 procs for 852 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 = -306.663870354 -306.665304466 -306.665304466 Force two-norm initial, final = 0.454717 3.28245e-11 Force max component initial, final = 0.400837 2.40512e-11 Final line search alpha, max atom move = 1 2.40512e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98106 | 0.98106 | 0.98106 | 0.0 | 83.40 Neigh | 0.010548 | 0.010548 | 0.010548 | 0.0 | 0.90 Comm | 0.054243 | 0.054243 | 0.054243 | 0.0 | 4.61 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.08 Other | | 0.1294 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229393 -306.63883 -306.63883 69.443907 33.92419 -73.146113 247.55364 -306.63883 0 229400 -306.63949 -306.63949 -26.509349 -25.013118 -36.883007 -17.631923 -306.63949 0 229500 -306.63975 -306.63975 2.008409 0.055095924 4.4088075 1.5613237 -306.63975 0 229600 -306.63976 -306.63976 1.2191414 0.18096038 1.7757057 1.700758 -306.63976 0 229700 -306.63976 -306.63976 1.556981 1.5279239 0.19134681 2.9516724 -306.63976 0 229800 -306.63976 -306.63976 0.16265595 0.25071551 0.26258289 -0.025330552 -306.63976 0 229900 -306.63976 -306.63976 0.032583399 -0.094868557 0.18067764 0.011941114 -306.63976 0 230000 -306.63976 -306.63976 0.015660955 0.010109599 0.031196311 0.0056769545 -306.63976 0 230100 -306.63976 -306.63976 0.00023242397 0.0026674889 -0.0014290204 -0.00054119657 -306.63976 0 230200 -306.63976 -306.63976 0.00010710606 7.5416856e-06 0.00019374727 0.00012002923 -306.63976 0 230220 -306.63976 -306.63976 1.4856887e-06 -1.4870035e-05 1.9024263e-05 3.0283835e-07 -306.63976 0 Loop time of 1.38911 on 1 procs for 827 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.638834511 -306.639762205 -306.639762205 Force two-norm initial, final = 0.323746 3.25142e-08 Force max component initial, final = 0.292411 2.2478e-08 Final line search alpha, max atom move = 1 2.2478e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 88.87 Neigh | 0.021896 | 0.021896 | 0.021896 | 0.0 | 1.58 Comm | 0.020759 | 0.020759 | 0.020759 | 0.0 | 1.49 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.111 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 230220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230220 -306.60313 -306.60313 158.50073 151.77283 -46.718296 370.44767 -306.60313 0 230300 -306.60493 -306.60493 4.7756574 -3.8270208 14.198053 3.9559404 -306.60493 0 230400 -306.60498 -306.60498 -0.14407238 -0.30203472 -0.13593282 0.0057504028 -306.60498 0 230500 -306.60498 -306.60498 -0.44105233 -0.43046309 -0.5767659 -0.31592799 -306.60498 0 230600 -306.60498 -306.60498 0.045408171 -0.083640562 0.26635369 -0.046488612 -306.60498 0 230700 -306.60498 -306.60498 0.0077916163 0.0080156511 0.016700421 -0.0013412235 -306.60498 0 230724 -306.60498 -306.60498 0.013598944 0.015886057 0.012127557 0.012783217 -306.60498 0 Loop time of 0.440108 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.603133551 -306.604983814 -306.604983814 Force two-norm initial, final = 0.496575 2.87272e-05 Force max component initial, final = 0.437613 1.87682e-05 Final line search alpha, max atom move = 1 1.87682e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37172 | 0.37172 | 0.37172 | 0.0 | 84.46 Neigh | 0.016387 | 0.016387 | 0.016387 | 0.0 | 3.72 Comm | 0.013091 | 0.013091 | 0.013091 | 0.0 | 2.97 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.10 Other | | 0.03833 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 230724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230724 -306.56388 -306.56388 224.08441 260.55 -23.812299 435.51554 -306.56388 0 230800 -306.5663 -306.5663 -0.5616751 -1.343975 -0.87144174 0.53039142 -306.5663 0 230900 -306.56634 -306.56634 -0.46501559 -0.56538139 -0.36705846 -0.46260691 -306.56634 0 231000 -306.56634 -306.56634 0.98393006 0.27889876 1.2903965 1.3824949 -306.56634 0 231100 -306.56634 -306.56634 -1.083349e-05 0.0023821977 -4.511395e-05 -0.0023695842 -306.56634 0 231200 -306.56634 -306.56634 3.1023084e-05 -0.00068542793 0.00074013447 3.8362707e-05 -306.56634 0 231300 -306.56634 -306.56634 6.6164499e-08 2.0677e-07 -1.7233325e-07 1.6405675e-07 -306.56634 0 231400 -306.56634 -306.56634 -2.3161044e-08 -2.4259333e-08 2.1637615e-08 -6.6861413e-08 -306.56634 0 231486 -306.56634 -306.56634 -4.6978465e-10 1.3898153e-09 -2.6527289e-09 -1.4644034e-10 -306.56634 0 Loop time of 0.653685 on 1 procs for 762 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.563884532 -306.566339415 -306.566339415 Force two-norm initial, final = 0.621292 3.95277e-12 Force max component initial, final = 0.514583 3.13617e-12 Final line search alpha, max atom move = 1 3.13617e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56045 | 0.56045 | 0.56045 | 0.0 | 85.74 Neigh | 0.015962 | 0.015962 | 0.015962 | 0.0 | 2.44 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 2.92 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.11 Other | | 0.05733 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 231486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231486 -306.52516 -306.52516 257.81428 325.00798 -7.9948631 456.42971 -306.52516 0 231500 -306.52719 -306.52719 43.765842 93.180927 25.518683 12.597916 -306.52719 0 231600 -306.52772 -306.52772 -5.3044676 6.0226801 -1.4035814 -20.532502 -306.52772 0 231700 -306.52773 -306.52773 0.35366574 0.28808763 0.74870247 0.024207124 -306.52773 0 231800 -306.52773 -306.52773 0.46609083 0.45419553 1.2460288 -0.30195189 -306.52773 0 231900 -306.52773 -306.52773 0.14454089 0.14098203 0.19436547 0.098275178 -306.52773 0 232000 -306.52773 -306.52773 0.010421727 0.011507163 0.0040920121 0.015666004 -306.52773 0 232100 -306.52773 -306.52773 0.018281693 0.023963459 0.019802477 0.011079142 -306.52773 0 232200 -306.52773 -306.52773 0.0066027669 0.06784032 -0.059380962 0.011348943 -306.52773 0 232228 -306.52773 -306.52773 -0.036364036 -0.059611252 -0.043814788 -0.005666067 -306.52773 0 Loop time of 0.676895 on 1 procs for 742 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 = -306.52515671 -306.527731076 -306.527731076 Force two-norm initial, final = 0.6812 8.82534e-05 Force max component initial, final = 0.539451 7.04579e-05 Final line search alpha, max atom move = 1 7.04579e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54869 | 0.54869 | 0.54869 | 0.0 | 81.06 Neigh | 0.023684 | 0.023684 | 0.023684 | 0.0 | 3.50 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 2.85 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.08442 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 232228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232228 -306.48957 -306.48957 266.29859 340.92593 6.2446578 451.72517 -306.48957 0 232300 -306.49184 -306.49184 -2.3786706 5.6670599 -10.234924 -2.5681477 -306.49184 0 232400 -306.49189 -306.49189 0.5430851 0.11129212 0.81913588 0.6988273 -306.49189 0 232500 -306.49189 -306.49189 0.59480243 0.5261295 0.25453019 1.0037476 -306.49189 0 232600 -306.49189 -306.49189 0.058015242 -0.012227573 0.05182941 0.13444389 -306.49189 0 232700 -306.49189 -306.49189 0.011063728 -0.012267969 -0.00099049982 0.046449654 -306.49189 0 232800 -306.49189 -306.49189 0.0079491842 0.0077164059 0.002930007 0.01320114 -306.49189 0 232900 -306.49189 -306.49189 0.0041869957 -0.00063336916 -0.0020759803 0.015270337 -306.49189 0 233000 -306.49189 -306.49189 0.00013283035 0.00013340479 0.00013491822 0.00013016803 -306.49189 0 233100 -306.49189 -306.49189 -6.4119101e-08 -2.336596e-07 8.4022517e-08 -4.2720222e-08 -306.49189 0 233178 -306.49189 -306.49189 2.1111924e-09 5.149561e-09 -7.2746108e-10 1.9114774e-09 -306.49189 0 Loop time of 0.826014 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.489569849 -306.491890656 -306.491890656 Force two-norm initial, final = 0.684345 7.60552e-12 Force max component initial, final = 0.534075 6.0887e-12 Final line search alpha, max atom move = 1 6.0887e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70984 | 0.70984 | 0.70984 | 0.0 | 85.94 Neigh | 0.019802 | 0.019802 | 0.019802 | 0.0 | 2.40 Comm | 0.024208 | 0.024208 | 0.024208 | 0.0 | 2.93 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.11 Other | | 0.07111 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 48 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 : 233178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233178 -306.45895 -306.45895 252.91508 311.07759 17.487784 430.17988 -306.45895 0 233200 -306.46045 -306.46045 4.2495962 -77.525563 -3.877658 94.15201 -306.46045 0 233300 -306.4608 -306.4608 1.1825111 1.0009266 0.90796103 1.6386457 -306.4608 0 233400 -306.4608 -306.4608 0.91152151 1.290806 1.1687308 0.27502767 -306.4608 0 233500 -306.4608 -306.4608 0.33166301 0.56329051 0.27416638 0.15753212 -306.4608 0 233600 -306.4608 -306.4608 0.44018218 -0.0031551736 0.4145759 0.90912582 -306.4608 0 233700 -306.46081 -306.46081 -0.24228325 -0.27214421 -0.18741965 -0.26728588 -306.46081 0 233800 -306.46081 -306.46081 -0.20600964 -0.28641329 -0.17656881 -0.15504681 -306.46081 0 233900 -306.46081 -306.46081 0.18049388 0.15845935 0.20973864 0.17328364 -306.46081 0 234000 -306.46081 -306.46081 0.00063124318 0.00032047712 0.00068958439 0.00088366804 -306.46081 0 234100 -306.46081 -306.46081 0.00012474285 0.00044367438 -0.00034237108 0.00027292525 -306.46081 0 234105 -306.46081 -306.46081 -1.2992408e-05 3.5218251e-05 -2.3500358e-05 -5.0695117e-05 -306.46081 0 Loop time of 0.865402 on 1 procs for 927 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 = -306.458953811 -306.460805109 -306.460805109 Force two-norm initial, final = 0.63904 2.2367e-07 Force max component initial, final = 0.50879 5.99595e-08 Final line search alpha, max atom move = 1 5.99595e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73115 | 0.73115 | 0.73115 | 0.0 | 84.49 Neigh | 0.036006 | 0.036006 | 0.036006 | 0.0 | 4.16 Comm | 0.025133 | 0.025133 | 0.025133 | 0.0 | 2.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.10 Other | | 0.07205 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 234105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234105 -306.43456 -306.43456 218.51223 239.65729 23.551014 392.32838 -306.43456 0 234200 -306.43581 -306.43581 -0.41460626 0.12764873 -0.5481082 -0.82335933 -306.43581 0 234300 -306.43585 -306.43585 -0.94937417 -4.2875292 2.9471134 -1.5077067 -306.43585 0 234400 -306.43585 -306.43585 -0.19002516 -0.11665334 0.00056690041 -0.45398903 -306.43585 0 234500 -306.43585 -306.43585 0.10334321 0.017849254 0.1711573 0.12102308 -306.43585 0 234600 -306.43585 -306.43585 0.24637973 0.60319842 0.10607519 0.029865572 -306.43585 0 234700 -306.43585 -306.43585 0.21190595 0.090921842 0.32127207 0.22352393 -306.43585 0 234800 -306.43585 -306.43585 0.042099956 0.077602053 0.057033564 -0.0083357486 -306.43585 0 234900 -306.43585 -306.43585 -0.014817813 0.00431876 -0.044259948 -0.0045122499 -306.43585 0 234973 -306.43585 -306.43585 0.00094913111 0.00077060765 0.0013358529 0.00074093281 -306.43585 0 Loop time of 0.774078 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.434555631 -306.435847261 -306.435847261 Force two-norm initial, final = 0.551202 2.03167e-06 Force max component initial, final = 0.464192 1.58142e-06 Final line search alpha, max atom move = 1 1.58142e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66208 | 0.66208 | 0.66208 | 0.0 | 85.53 Neigh | 0.022649 | 0.022649 | 0.022649 | 0.0 | 2.93 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 2.85 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.06638 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 234973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234973 -306.41685 -306.41685 158.01054 125.58105 23.726283 324.72428 -306.41685 0 235000 -306.41741 -306.41741 35.882543 66.433348 95.551173 -54.336892 -306.41741 0 235100 -306.41755 -306.41755 -2.4656834 -0.011350251 -5.5238084 -1.8618917 -306.41755 0 235200 -306.41755 -306.41755 1.0749509 0.27269017 1.1252545 1.8269079 -306.41755 0 235300 -306.41755 -306.41755 0.88058862 1.2023304 1.1905763 0.24885912 -306.41755 0 235400 -306.41756 -306.41756 0.011904028 0.0099583571 -0.099761054 0.12551478 -306.41756 0 235500 -306.41756 -306.41756 -0.00059514386 -0.018777877 -0.020391994 0.037384439 -306.41756 0 235600 -306.41756 -306.41756 0.0014056179 -0.0056382382 -0.0043999442 0.014255036 -306.41756 0 235696 -306.41756 -306.41756 -0.0028917321 0.040106943 -0.01553552 -0.033246619 -306.41756 0 Loop time of 0.690294 on 1 procs for 723 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 = -306.416846704 -306.417555133 -306.417555133 Force two-norm initial, final = 0.416061 6.58214e-05 Force max component initial, final = 0.384334 4.7479e-05 Final line search alpha, max atom move = 1 4.7479e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57066 | 0.57066 | 0.57066 | 0.0 | 82.67 Neigh | 0.042666 | 0.042666 | 0.042666 | 0.0 | 6.18 Comm | 0.020381 | 0.020381 | 0.020381 | 0.0 | 2.95 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.0558 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235696 -306.40527 -306.40527 75.207482 -20.016316 21.043344 224.59542 -306.40527 0 235700 -306.40533 -306.40533 -36.023827 -61.225335 -96.151116 49.30497 -306.40533 0 235800 -306.40554 -306.40554 2.6183121 2.7514089 2.6086626 2.4948646 -306.40554 0 235900 -306.40555 -306.40555 -0.061323494 -0.59147014 0.55945094 -0.15195128 -306.40555 0 236000 -306.40555 -306.40555 -0.069187031 -0.071988211 -0.075643321 -0.059929559 -306.40555 0 236100 -306.40555 -306.40555 0.00021516148 -0.0020096715 -0.00060193551 0.0032570914 -306.40555 0 236200 -306.40555 -306.40555 8.3839788e-06 6.1504163e-06 9.5088183e-06 9.4927018e-06 -306.40555 0 236300 -306.40555 -306.40555 1.4845848e-09 1.49937e-08 -1.7817667e-08 7.2777215e-09 -306.40555 0 236339 -306.40555 -306.40555 -6.4786569e-09 -6.6584088e-09 -6.5277997e-09 -6.249762e-09 -306.40555 0 Loop time of 0.661238 on 1 procs for 643 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 = -306.405273486 -306.405550289 -306.405550289 Force two-norm initial, final = 0.269522 1.96298e-11 Force max component initial, final = 0.265892 7.88457e-12 Final line search alpha, max atom move = 1 7.88457e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56953 | 0.56953 | 0.56953 | 0.0 | 86.13 Neigh | 0.024749 | 0.024749 | 0.024749 | 0.0 | 3.74 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 2.56 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.04921 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 61 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 : 236339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236339 -306.39901 -306.39901 -11.987741 -165.90168 19.83861 110.09984 -306.39901 0 236400 -306.39919 -306.39919 -2.8424294 -2.8660027 11.059325 -16.720611 -306.39919 0 236500 -306.3992 -306.3992 -0.0081745682 -0.042319175 0.0062690565 0.011526414 -306.3992 0 236600 -306.3992 -306.3992 0.0015427413 -0.01810897 0.011640256 0.011096938 -306.3992 0 236700 -306.3992 -306.3992 0.00028869955 -0.00059663178 -0.0015374425 0.0030001729 -306.3992 0 236797 -306.3992 -306.3992 7.7279242e-06 6.3437372e-06 3.1427382e-06 1.3697297e-05 -306.3992 0 Loop time of 0.89142 on 1 procs for 458 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 = -306.399006898 -306.399199267 -306.399199267 Force two-norm initial, final = 0.241265 1.83078e-08 Force max component initial, final = 0.196431 1.62144e-08 Final line search alpha, max atom move = 1 1.62144e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76445 | 0.76445 | 0.76445 | 0.0 | 85.76 Neigh | 0.02608 | 0.02608 | 0.02608 | 0.0 | 2.93 Comm | 0.025803 | 0.025803 | 0.025803 | 0.0 | 2.89 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.0745 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236797 -306.39779 -306.39779 -86.634631 -279.91073 22.912128 -2.9052935 -306.39779 0 236800 -306.39787 -306.39787 43.785586 112.86805 4.3305791 14.158127 -306.39787 0 236900 -306.39827 -306.39827 0.11442375 1.0713053 0.010306102 -0.73834018 -306.39827 0 237000 -306.39827 -306.39827 -0.13217454 -0.15865911 0.033861389 -0.27172589 -306.39827 0 237100 -306.39827 -306.39827 -0.1262079 -0.14659597 -0.40821936 0.17619163 -306.39827 0 237200 -306.39827 -306.39827 0.057485349 0.056968131 0.081766623 0.033721291 -306.39827 0 237300 -306.39827 -306.39827 -0.078891211 -0.094284353 -0.067240867 -0.075148412 -306.39827 0 237400 -306.39827 -306.39827 -6.7211961e-05 9.7488553e-05 -6.1863309e-05 -0.00023726113 -306.39827 0 237443 -306.39827 -306.39827 1.3584558e-05 5.3620158e-06 1.887877e-05 1.6512889e-05 -306.39827 0 Loop time of 0.724262 on 1 procs for 646 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 = -306.397790223 -306.398271692 -306.398271692 Force two-norm initial, final = 0.340839 6.15396e-08 Force max component initial, final = 0.331413 2.23454e-08 Final line search alpha, max atom move = 1 2.23454e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62468 | 0.62468 | 0.62468 | 0.0 | 86.25 Neigh | 0.010311 | 0.010311 | 0.010311 | 0.0 | 1.42 Comm | 0.020399 | 0.020399 | 0.020399 | 0.0 | 2.82 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.11 Other | | 0.06792 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 237443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237443 -306.40197 -306.40197 -139.5076 -341.19689 29.67381 -106.99972 -306.40197 0 237500 -306.40297 -306.40297 -12.223294 -31.592269 0.53370905 -5.6113218 -306.40297 0 237600 -306.403 -306.403 -1.2201699 -2.8114456 0.84004797 -1.689112 -306.403 0 237700 -306.403 -306.403 0.16251696 0.12423087 0.21390247 0.14941755 -306.403 0 237800 -306.403 -306.403 -0.053750071 -0.18107142 -0.13688768 0.15670888 -306.403 0 237900 -306.403 -306.403 -0.0084017298 0.016085299 -0.041970041 0.00067955205 -306.403 0 238000 -306.403 -306.403 -0.011173807 -0.0022426534 -0.036698412 0.0054196437 -306.403 0 238076 -306.403 -306.403 -0.011825928 -0.036611373 0.055735411 -0.054601824 -306.403 0 Loop time of 0.667425 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 = -306.401972414 -306.402999956 -306.402999956 Force two-norm initial, final = 0.436234 0.000104545 Force max component initial, final = 0.403913 6.59463e-05 Final line search alpha, max atom move = 1 6.59463e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57818 | 0.57818 | 0.57818 | 0.0 | 86.63 Neigh | 0.0065081 | 0.0065081 | 0.0065081 | 0.0 | 0.98 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 2.80 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.11 Other | | 0.06321 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 238076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238076 -306.41211 -306.41211 -164.32532 -338.51322 38.464778 -192.92751 -306.41211 0 238100 -306.41351 -306.41351 1.961812 5.0669425 -1.9465756 2.765069 -306.41351 0 238200 -306.41372 -306.41372 4.8570326 -5.9994381 3.5769967 16.993539 -306.41372 0 238300 -306.41373 -306.41373 0.66345476 0.43813693 0.81260242 0.73962493 -306.41373 0 238400 -306.41373 -306.41373 1.1362989 1.8768667 1.1855039 0.34652616 -306.41373 0 238500 -306.41373 -306.41373 0.061376579 0.083495005 0.0083514987 0.092283234 -306.41373 0 238600 -306.41373 -306.41373 0.0098751945 0.014532844 0.01358071 0.0015120299 -306.41373 0 238700 -306.41373 -306.41373 0.001981605 -0.0035314479 0.0098494023 -0.00037313949 -306.41373 0 238800 -306.41373 -306.41373 0.0018676391 -0.00065145501 0.00094344511 0.0053109272 -306.41373 0 238900 -306.41373 -306.41373 9.623449e-08 3.0085033e-06 5.5527032e-08 -2.7753269e-06 -306.41373 0 239000 -306.41373 -306.41373 1.1548749e-08 6.2265034e-08 -6.5875689e-08 3.8256902e-08 -306.41373 0 239059 -306.41373 -306.41373 -7.1161712e-10 9.6059957e-10 -5.0518894e-10 -2.590262e-09 -306.41373 0 Loop time of 1.18467 on 1 procs for 983 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 = -306.412109429 -306.413729536 -306.413729536 Force two-norm initial, final = 0.477567 5.35572e-12 Force max component initial, final = 0.400627 3.06528e-12 Final line search alpha, max atom move = 1 3.06528e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 86.04 Neigh | 0.032845 | 0.032845 | 0.032845 | 0.0 | 2.77 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 2.69 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.09 Other | | 0.09932 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 239059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239059 -306.42823 -306.42823 -158.46226 -274.5347 47.396392 -248.24847 -306.42823 0 239100 -306.42999 -306.42999 18.190117 23.529722 12.563625 18.477005 -306.42999 0 239200 -306.43019 -306.43019 1.5594728 -2.2905137 1.0737462 5.8951858 -306.43019 0 239300 -306.43019 -306.43019 1.350279 1.3205089 0.92928915 1.801039 -306.43019 0 239400 -306.43019 -306.43019 0.79274676 0.54827287 1.290951 0.53901641 -306.43019 0 239500 -306.43019 -306.43019 -0.2567635 -0.27215291 -0.28623915 -0.21189845 -306.43019 0 239600 -306.43019 -306.43019 -0.013874917 -0.0010558403 -0.013739368 -0.026829542 -306.43019 0 239700 -306.43019 -306.43019 -0.0023118122 -0.0042909612 -0.0053701951 0.0027257196 -306.43019 0 239800 -306.43019 -306.43019 -1.5817049e-07 -1.7120279e-07 -2.3178229e-08 -2.8013046e-07 -306.43019 0 239900 -306.43019 -306.43019 -8.7649135e-08 -1.5344026e-07 -3.7238316e-08 -7.2268829e-08 -306.43019 0 239986 -306.43019 -306.43019 3.5541652e-09 3.8427249e-09 7.547304e-09 -7.2753323e-10 -306.43019 0 Loop time of 1.35928 on 1 procs for 927 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 = -306.428228148 -306.430194126 -306.430194126 Force two-norm initial, final = 0.457624 1.18589e-11 Force max component initial, final = 0.324794 8.92276e-12 Final line search alpha, max atom move = 1 8.92276e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 82.14 Neigh | 0.034572 | 0.034572 | 0.034572 | 0.0 | 2.54 Comm | 0.044392 | 0.044392 | 0.044392 | 0.0 | 3.27 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.07 Other | | 0.1626 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 239986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239986 -306.44864 -306.44864 -121.2466 -166.76339 60.459115 -257.43553 -306.44864 0 240000 -306.44988 -306.44988 12.519737 9.5599861 21.080264 6.9189616 -306.44988 0 240100 -306.45039 -306.45039 -3.6579824 -2.4484488 5.4014436 -13.926942 -306.45039 0 240200 -306.45041 -306.45041 -0.012183636 -0.011692068 -0.046229362 0.021370521 -306.45041 0 240300 -306.45041 -306.45041 0.017475898 0.017398212 0.017635022 0.01739446 -306.45041 0 240379 -306.45041 -306.45041 0.00030446563 0.00097127002 0.00072997334 -0.00078784647 -306.45041 0 Loop time of 0.778192 on 1 procs for 393 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 = -306.448639582 -306.450409684 -306.450409684 Force two-norm initial, final = 0.385899 2.04669e-06 Force max component initial, final = 0.304449 1.14842e-06 Final line search alpha, max atom move = 1 1.14842e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63143 | 0.63143 | 0.63143 | 0.0 | 81.14 Neigh | 0.059271 | 0.059271 | 0.059271 | 0.0 | 7.62 Comm | 0.037823 | 0.037823 | 0.037823 | 0.0 | 4.86 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.0491 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 240379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240379 -306.46888 -306.46888 -59.146454 -46.248726 77.072116 -208.26275 -306.46888 0 240400 -306.46967 -306.46967 4.3233372 14.710292 15.694856 -17.435137 -306.46967 0 240500 -306.4699 -306.4699 -4.5827308 -0.74733028 -6.7772978 -6.2235643 -306.4699 0 240600 -306.46991 -306.46991 -1.0658083 -0.60046083 -1.6111215 -0.98584251 -306.46991 0 240700 -306.46991 -306.46991 -1.646063 -1.2284378 -2.4743351 -1.2354162 -306.46991 0 240800 -306.46991 -306.46991 -0.0023755271 -0.0054767275 -0.0013708161 -0.00027903781 -306.46991 0 240900 -306.46991 -306.46991 -0.0070558718 -0.016147108 0.027033658 -0.032054165 -306.46991 0 241000 -306.46991 -306.46991 -4.3959298e-05 -9.5953846e-06 6.5808542e-05 -0.00018809105 -306.46991 0 241100 -306.46991 -306.46991 0.00035827496 0.00090094933 0.00049324026 -0.00031936472 -306.46991 0 241200 -306.46991 -306.46991 4.0922725e-10 -1.2062112e-08 6.0787902e-09 7.2110033e-09 -306.46991 0 241300 -306.46991 -306.46991 -9.341891e-09 -4.0595545e-08 1.0811384e-08 1.7584875e-09 -306.46991 0 241313 -306.46991 -306.46991 3.8228015e-09 2.3197324e-09 5.4864742e-09 3.662198e-09 -306.46991 0 Loop time of 1.04471 on 1 procs for 934 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 = -306.468875528 -306.469909792 -306.469909792 Force two-norm initial, final = 0.280656 1.17105e-11 Force max component initial, final = 0.246215 6.48346e-12 Final line search alpha, max atom move = 1 6.48346e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88202 | 0.88202 | 0.88202 | 0.0 | 84.43 Neigh | 0.026076 | 0.026076 | 0.026076 | 0.0 | 2.50 Comm | 0.040864 | 0.040864 | 0.040864 | 0.0 | 3.91 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.11 Other | | 0.09443 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 241313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241313 -306.48274 -306.48274 13.564026 51.888636 90.771293 -101.96785 -306.48274 0 241400 -306.48296 -306.48296 -1.430362 -2.8498265 -3.4541618 2.0129024 -306.48296 0 241500 -306.48298 -306.48298 -4.5790747 -3.3464537 -3.9287364 -6.4620339 -306.48298 0 241600 -306.48298 -306.48298 -0.90870475 -0.68285321 -1.1790415 -0.86421952 -306.48298 0 241700 -306.48298 -306.48298 0.24687803 0.30474651 0.17590046 0.25998712 -306.48298 0 241800 -306.48298 -306.48298 0.041402406 -0.015348847 0.12235446 0.0172016 -306.48298 0 241900 -306.48298 -306.48298 0.029085407 -0.03988569 0.090679635 0.036462276 -306.48298 0 242000 -306.48298 -306.48298 0.058134613 0.059977417 0.064700079 0.049726342 -306.48298 0 242100 -306.48298 -306.48298 -0.0069918522 -0.001725596 -0.0079350431 -0.011314918 -306.48298 0 242200 -306.48298 -306.48298 -1.467205e-06 -4.0223422e-06 6.4732167e-06 -6.8524896e-06 -306.48298 0 242300 -306.48298 -306.48298 -4.5148645e-08 9.7366632e-09 2.0589593e-08 -1.6577219e-07 -306.48298 0 242400 -306.48298 -306.48298 -5.3728216e-08 -2.8483535e-08 -1.0294219e-07 -2.9758926e-08 -306.48298 0 242500 -306.48298 -306.48298 -2.5719003e-09 -4.9697375e-09 -3.8305358e-09 1.0845723e-09 -306.48298 0 242517 -306.48298 -306.48298 -6.8847923e-09 -6.8680203e-09 -8.8474955e-09 -4.938861e-09 -306.48298 0 Loop time of 1.42221 on 1 procs for 1204 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 = -306.482735706 -306.482980654 -306.482980654 Force two-norm initial, final = 0.176889 1.58161e-11 Force max component initial, final = 0.120524 1.04557e-11 Final line search alpha, max atom move = 1 1.04557e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 87.70 Neigh | 0.016814 | 0.016814 | 0.016814 | 0.0 | 1.18 Comm | 0.036209 | 0.036209 | 0.036209 | 0.0 | 2.55 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.10 Other | | 0.1203 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 242517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242517 -306.48482 -306.48482 82.187419 103.26321 99.914353 43.384692 -306.48482 0 242600 -306.48492 -306.48492 -1.743516 4.8274433 -3.458528 -6.5994634 -306.48492 0 242700 -306.48492 -306.48492 0.57579255 0.075487995 0.49726632 1.1546233 -306.48492 0 242800 -306.48492 -306.48492 0.33066203 0.67803602 0.17926545 0.13468463 -306.48492 0 242900 -306.48492 -306.48492 -0.11181284 0.072914563 -0.36185811 -0.046494967 -306.48492 0 243000 -306.48492 -306.48492 -0.35252046 -0.45922803 -0.29878701 -0.29954634 -306.48492 0 243100 -306.48492 -306.48492 -0.081036281 -0.13812819 -0.081001041 -0.023979613 -306.48492 0 243200 -306.48492 -306.48492 -0.070100203 -0.077888787 -0.0075713902 -0.12484043 -306.48492 0 243300 -306.48492 -306.48492 -0.012174589 0.0086299587 -0.020390021 -0.024763705 -306.48492 0 243400 -306.48492 -306.48492 -0.00034901565 -0.00041669975 -0.00038670317 -0.00024364402 -306.48492 0 243500 -306.48492 -306.48492 1.5018117e-05 -5.9169504e-05 1.8816628e-05 8.5407226e-05 -306.48492 0 243586 -306.48492 -306.48492 7.8732882e-08 -1.0161374e-05 3.6184177e-06 6.7791554e-06 -306.48492 0 Loop time of 1.35606 on 1 procs for 1069 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.48482226 -306.484924679 -306.484924679 Force two-norm initial, final = 0.179855 1.51206e-08 Force max component initial, final = 0.12205 1.20109e-08 Final line search alpha, max atom move = 1 1.20109e-08 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 87.97 Neigh | 0.0093958 | 0.0093958 | 0.0093958 | 0.0 | 0.69 Comm | 0.044187 | 0.044187 | 0.044187 | 0.0 | 3.26 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.09 Other | | 0.1081 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 243586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243586 -306.47337 -306.47337 143.10956 124.62233 105.50824 199.19811 -306.47337 0 243600 -306.47413 -306.47413 -37.116864 -16.781612 -43.45763 -51.111352 -306.47413 0 243700 -306.47434 -306.47434 0.020473995 -0.32550953 0.36054386 0.026387649 -306.47434 0 243800 -306.47435 -306.47435 0.233082 0.26713124 0.12322721 0.30888755 -306.47435 0 243900 -306.47435 -306.47435 0.34757911 0.36188647 0.14360996 0.5372409 -306.47435 0 244000 -306.47435 -306.47435 -0.12935817 -0.25071088 -0.23390284 0.096539208 -306.47435 0 244100 -306.47435 -306.47435 0.25765323 0.29440205 0.18762405 0.29093358 -306.47435 0 244200 -306.47435 -306.47435 -0.0092739529 -0.009862624 -0.0066241348 -0.0113351 -306.47435 0 244300 -306.47435 -306.47435 0.00014675385 -0.0048851682 0.0036135728 0.001711857 -306.47435 0 244400 -306.47435 -306.47435 -5.5157368e-07 6.5992084e-05 -2.5142446e-05 -4.250436e-05 -306.47435 0 244500 -306.47435 -306.47435 4.7156349e-08 5.612492e-08 1.3338435e-08 7.2005693e-08 -306.47435 0 244567 -306.47435 -306.47435 -1.5657369e-08 -1.0785396e-08 -1.3943325e-08 -2.2243387e-08 -306.47435 0 Loop time of 1.22551 on 1 procs for 981 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 = -306.473371672 -306.474351899 -306.474351899 Force two-norm initial, final = 0.317764 3.80884e-11 Force max component initial, final = 0.235469 2.62936e-11 Final line search alpha, max atom move = 1 2.62936e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 83.84 Neigh | 0.020738 | 0.020738 | 0.020738 | 0.0 | 1.69 Comm | 0.046856 | 0.046856 | 0.046856 | 0.0 | 3.82 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.09 Other | | 0.1292 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 244567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244567 -306.45122 -306.45122 186.43131 124.07892 106.69592 328.51909 -306.45122 0 244600 -306.45342 -306.45342 -29.180123 -93.358153 65.114542 -59.296758 -306.45342 0 244700 -306.45376 -306.45376 -9.036492 -7.0416034 -8.0169264 -12.050946 -306.45376 0 244800 -306.45377 -306.45377 -2.9264778 -5.0421724 -2.9184339 -0.818827 -306.45377 0 244900 -306.45377 -306.45377 -1.5090868 -0.67200655 -1.9115824 -1.9436713 -306.45377 0 245000 -306.45377 -306.45377 -0.048651558 0.020673721 -0.049645656 -0.11698274 -306.45377 0 245100 -306.45377 -306.45377 -0.00048109913 -0.0011529612 9.6510193e-05 -0.00038684639 -306.45377 0 245200 -306.45377 -306.45377 -7.748614e-05 0.00022134908 -0.00039351074 -6.029676e-05 -306.45377 0 245300 -306.45377 -306.45377 -8.2592718e-05 -0.00010948159 -0.00011629346 -2.2003108e-05 -306.45377 0 245400 -306.45377 -306.45377 2.4020346e-07 -4.5590734e-08 3.6975368e-07 3.9644743e-07 -306.45377 0 245473 -306.45377 -306.45377 -8.128974e-09 6.5513462e-09 -1.4646536e-08 -1.6291733e-08 -306.45377 0 Loop time of 1.13226 on 1 procs for 906 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 = -306.451219126 -306.453769801 -306.453769801 Force two-norm initial, final = 0.458835 2.9519e-11 Force max component initial, final = 0.388447 1.92621e-11 Final line search alpha, max atom move = 1 1.92621e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91702 | 0.91702 | 0.91702 | 0.0 | 80.99 Neigh | 0.077433 | 0.077433 | 0.077433 | 0.0 | 6.84 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 2.47 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.08 Other | | 0.1088 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245473 -306.42388 -306.42388 204.77574 108.72359 101.2191 404.38454 -306.42388 0 245500 -306.42729 -306.42729 -8.7759369 -1.047654 -18.188744 -7.0914128 -306.42729 0 245600 -306.42781 -306.42781 -11.32578 -22.09759 -1.5989054 -10.280844 -306.42781 0 245700 -306.42785 -306.42785 1.5565091 1.8910947 0.62712679 2.1513058 -306.42785 0 245800 -306.42785 -306.42785 0.47796984 0.67276923 0.11740845 0.64373186 -306.42785 0 245900 -306.42785 -306.42785 0.10574512 0.25389118 0.12541365 -0.062069455 -306.42785 0 246000 -306.42785 -306.42785 -0.010219855 -0.02138906 0.0023308885 -0.011601394 -306.42785 0 246100 -306.42785 -306.42785 0.024609721 0.031190532 0.021439177 0.021199454 -306.42785 0 246200 -306.42785 -306.42785 -0.0016177156 -0.0016522397 -0.0020542759 -0.0011466312 -306.42785 0 246300 -306.42785 -306.42785 -7.6947737e-08 -8.4485037e-08 -5.9288991e-08 -8.7069182e-08 -306.42785 0 246400 -306.42785 -306.42785 -1.2786791e-08 -2.4165681e-08 -2.0835127e-08 6.6404335e-09 -306.42785 0 246402 -306.42785 -306.42785 1.788338e-08 1.9269029e-08 1.2062546e-08 2.2318565e-08 -306.42785 0 Loop time of 0.958538 on 1 procs for 929 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 = -306.423876001 -306.427850625 -306.427850625 Force two-norm initial, final = 0.544399 3.81405e-11 Force max component initial, final = 0.478341 2.63973e-11 Final line search alpha, max atom move = 1 2.63973e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79157 | 0.79157 | 0.79157 | 0.0 | 82.58 Neigh | 0.037228 | 0.037228 | 0.037228 | 0.0 | 3.88 Comm | 0.027221 | 0.027221 | 0.027221 | 0.0 | 2.84 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.10 Other | | 0.1014 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 79 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 : 246402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246402 -306.39641 -306.39641 199.46034 85.924224 89.101434 423.35537 -306.39641 0 246500 -306.40105 -306.40105 1.0587303 9.1261957 0.13846576 -6.0884705 -306.40105 0 246600 -306.40105 -306.40105 0.25824621 0.30807696 0.27495512 0.19170655 -306.40105 0 246700 -306.40105 -306.40105 -0.099013189 0.034947686 -0.099462773 -0.23252448 -306.40105 0 246800 -306.40105 -306.40105 0.0038925107 0.0038183819 0.0036970571 0.004162093 -306.40105 0 246900 -306.40105 -306.40105 -3.6527734e-08 -3.6036365e-07 6.7585669e-07 -4.2507624e-07 -306.40105 0 246989 -306.40105 -306.40105 -5.3424407e-09 -1.1040687e-07 4.1682066e-08 5.2697478e-08 -306.40105 0 Loop time of 0.618413 on 1 procs for 587 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 = -306.396414938 -306.401054231 -306.401054231 Force two-norm initial, final = 0.564415 1.58213e-10 Force max component initial, final = 0.501004 1.3073e-10 Final line search alpha, max atom move = 1 1.3073e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48321 | 0.48321 | 0.48321 | 0.0 | 78.14 Neigh | 0.053169 | 0.053169 | 0.053169 | 0.0 | 8.60 Comm | 0.01836 | 0.01836 | 0.01836 | 0.0 | 2.97 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.06296 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 94 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 : 246989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246989 -306.37177 -306.37177 179.94547 62.692296 73.473659 403.67044 -306.37177 0 247000 -306.37547 -306.37547 61.087152 86.942454 62.063784 34.255219 -306.37547 0 247100 -306.37625 -306.37625 -2.1143887 -4.3398844 -0.074109458 -1.9291723 -306.37625 0 247200 -306.37632 -306.37632 1.0959047 0.97854742 2.057457 0.25170985 -306.37632 0 247300 -306.37632 -306.37632 0.67911648 2.0114378 -0.98390461 1.0098163 -306.37632 0 247400 -306.37632 -306.37632 0.0886414 -0.17836642 0.079018448 0.36527217 -306.37632 0 247500 -306.37632 -306.37632 0.0042165603 0.00012144568 0.0086052322 0.003923003 -306.37632 0 247600 -306.37632 -306.37632 0.0035438166 0.0037472359 -0.0010038019 0.0078880158 -306.37632 0 247700 -306.37632 -306.37632 -4.9076737e-05 0.0021620598 -0.0024426275 0.00013333747 -306.37632 0 247800 -306.37632 -306.37632 -4.5070725e-05 -4.2873023e-05 -3.6576334e-05 -5.5762818e-05 -306.37632 0 247900 -306.37632 -306.37632 -7.1270073e-10 1.4583662e-10 3.4253927e-09 -5.7093315e-09 -306.37632 0 247970 -306.37632 -306.37632 3.800874e-09 3.789684e-09 3.0892464e-09 4.5236916e-09 -306.37632 0 Loop time of 1.07566 on 1 procs for 981 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 = -306.371767405 -306.376319423 -306.376319423 Force two-norm initial, final = 0.538752 8.99183e-12 Force max component initial, final = 0.477915 5.35526e-12 Final line search alpha, max atom move = 1 5.35526e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88016 | 0.88016 | 0.88016 | 0.0 | 81.83 Neigh | 0.034821 | 0.034821 | 0.034821 | 0.0 | 3.24 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 2.81 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.09 Other | | 0.1292 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 247970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247970 -306.35106 -306.35106 157.14562 45.819546 55.41324 370.20407 -306.35106 0 248000 -306.35482 -306.35482 3.8585027 57.877402 -20.91764 -25.384255 -306.35482 0 248100 -306.3551 -306.3551 -0.39011996 0.64471775 -3.8101626 1.995085 -306.3551 0 248200 -306.35511 -306.35511 -0.091045776 -0.01026011 -0.17232141 -0.090555808 -306.35511 0 248300 -306.35511 -306.35511 0.065751258 0.089044268 -0.012736939 0.12094644 -306.35511 0 248400 -306.35511 -306.35511 0.006122347 -0.0026724658 0.010922649 0.010116858 -306.35511 0 248500 -306.35511 -306.35511 -2.1332108e-06 7.7393356e-06 -1.1412041e-05 -2.726927e-06 -306.35511 0 248600 -306.35511 -306.35511 -6.1243594e-07 -2.8511156e-07 9.8415382e-07 -2.5363501e-06 -306.35511 0 248622 -306.35511 -306.35511 1.9825532e-08 8.7730065e-08 1.2407146e-08 -4.0660615e-08 -306.35511 0 Loop time of 0.674371 on 1 procs for 652 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 = -306.351064359 -306.355109045 -306.355109045 Force two-norm initial, final = 0.495607 1.37927e-10 Force max component initial, final = 0.438463 1.0395e-10 Final line search alpha, max atom move = 1 1.0395e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57419 | 0.57419 | 0.57419 | 0.0 | 85.14 Neigh | 0.022809 | 0.022809 | 0.022809 | 0.0 | 3.38 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 2.79 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.10 Other | | 0.05773 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 248622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248622 -306.33447 -306.33447 145.72943 56.200027 36.032767 344.95549 -306.33447 0 248700 -306.33785 -306.33785 5.4830642 8.1978076 2.8112479 5.4401372 -306.33785 0 248800 -306.33792 -306.33792 -0.16450809 0.050036476 -0.36192908 -0.18163166 -306.33792 0 248900 -306.33792 -306.33792 0.035592349 -0.29120994 0.77274052 -0.37475352 -306.33792 0 249000 -306.33792 -306.33792 -0.011314994 -0.0010383142 -0.0014261179 -0.031480549 -306.33792 0 249100 -306.33792 -306.33792 3.8488984e-05 3.3962999e-05 3.7047868e-05 4.4456084e-05 -306.33792 0 249200 -306.33792 -306.33792 1.3236836e-07 1.1836157e-07 1.3500276e-07 1.4374075e-07 -306.33792 0 249230 -306.33792 -306.33792 -1.4667258e-09 1.2832957e-08 -1.5147973e-07 1.3424659e-07 -306.33792 0 Loop time of 0.681373 on 1 procs for 608 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 = -306.334469911 -306.337920418 -306.337920418 Force two-norm initial, final = 0.462674 2.40908e-10 Force max component initial, final = 0.408697 1.79527e-10 Final line search alpha, max atom move = 1 1.79527e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56814 | 0.56814 | 0.56814 | 0.0 | 83.38 Neigh | 0.032573 | 0.032573 | 0.032573 | 0.0 | 4.78 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 2.91 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.10 Other | | 0.06007 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 249230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249230 -306.32166 -306.32166 148.27983 93.072882 16.657738 335.10888 -306.32166 0 249300 -306.32452 -306.32452 -10.939367 14.979266 -41.732055 -6.0653139 -306.32452 0 249400 -306.32457 -306.32457 -0.19109731 0.71417578 -0.80731079 -0.48015691 -306.32457 0 249500 -306.32457 -306.32457 -0.44271567 -0.30627093 -0.65272831 -0.36914778 -306.32457 0 249600 -306.32457 -306.32457 0.23724963 0.2258675 0.23729088 0.2485905 -306.32457 0 249700 -306.32457 -306.32457 0.0014949712 -0.0011843449 -0.0045473344 0.010216593 -306.32457 0 249800 -306.32457 -306.32457 0.00037172366 0.0003290511 0.00030860209 0.00047751779 -306.32457 0 249900 -306.32457 -306.32457 1.8262853e-06 2.7221539e-05 -3.2018735e-05 1.0276052e-05 -306.32457 0 250000 -306.32457 -306.32457 -2.3037588e-08 2.3529638e-07 -2.0142821e-07 -1.0298093e-07 -306.32457 0 250100 -306.32457 -306.32457 -5.2545768e-09 -4.6183495e-09 -5.9056379e-09 -5.239743e-09 -306.32457 0 250115 -306.32457 -306.32457 3.2021981e-10 7.1916211e-09 1.4567546e-09 -7.6877163e-09 -306.32457 0 Loop time of 1.08332 on 1 procs for 885 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.321662347 -306.324566585 -306.324566585 Force two-norm initial, final = 0.452321 1.30359e-11 Force max component initial, final = 0.397153 9.11082e-12 Final line search alpha, max atom move = 1 9.11082e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91106 | 0.91106 | 0.91106 | 0.0 | 84.10 Neigh | 0.053282 | 0.053282 | 0.053282 | 0.0 | 4.92 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 3.41 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.07 Other | | 0.08108 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250115 -306.31218 -306.31218 150.83526 127.22152 -2.2004477 327.4847 -306.31218 0 250200 -306.31449 -306.31449 -8.3142775 0.70248553 -11.050204 -14.595114 -306.31449 0 250300 -306.31453 -306.31453 -0.087915155 -0.14945284 -0.11988745 0.0055948278 -306.31453 0 250400 -306.31453 -306.31453 0.010938071 -0.0082108007 0.055129434 -0.014104419 -306.31453 0 250500 -306.31453 -306.31453 0.0071434058 0.008982448 0.0089698051 0.0034779643 -306.31453 0 250600 -306.31453 -306.31453 0.0050547571 0.0046069087 0.0063772384 0.0041801242 -306.31453 0 250700 -306.31453 -306.31453 4.854349e-06 4.836178e-07 6.510014e-06 7.569415e-06 -306.31453 0 250800 -306.31453 -306.31453 3.2999988e-08 -5.5311001e-08 2.5300895e-08 1.2901007e-07 -306.31453 0 250900 -306.31453 -306.31453 -5.7218403e-09 -5.1742166e-08 5.1154238e-08 -1.6577593e-08 -306.31453 0 250911 -306.31453 -306.31453 -1.485978e-08 -1.6239426e-08 -1.3440535e-08 -1.4899378e-08 -306.31453 0 Loop time of 0.725058 on 1 procs for 796 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 = -306.312176658 -306.314529917 -306.314529917 Force two-norm initial, final = 0.447769 3.53354e-11 Force max component initial, final = 0.388232 1.92556e-11 Final line search alpha, max atom move = 1 1.92556e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60581 | 0.60581 | 0.60581 | 0.0 | 83.55 Neigh | 0.03627 | 0.03627 | 0.03627 | 0.0 | 5.00 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 2.91 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.10 Other | | 0.06104 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 250911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250911 -306.30539 -306.30539 146.12667 144.82487 -18.606038 312.16116 -306.30539 0 251000 -306.30715 -306.30715 6.090742 1.492889 11.222963 5.5563744 -306.30715 0 251100 -306.30718 -306.30718 -0.021447857 0.013348773 -0.10308475 0.02539241 -306.30718 0 251200 -306.30718 -306.30718 -0.027399907 -0.032737115 -0.032561598 -0.016901007 -306.30718 0 251300 -306.30718 -306.30718 2.7580093e-06 9.3364275e-05 -0.00021994718 0.00013485694 -306.30718 0 251400 -306.30718 -306.30718 2.7439108e-06 2.8870716e-06 2.7443297e-06 2.600331e-06 -306.30718 0 251457 -306.30718 -306.30718 -1.164651e-06 -1.431025e-06 -8.2016159e-07 -1.2427666e-06 -306.30718 0 Loop time of 0.513213 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305385678 -306.307180945 -306.307180945 Force two-norm initial, final = 0.432007 2.45198e-09 Force max component initial, final = 0.370173 1.69721e-09 Final line search alpha, max atom move = 1 1.69721e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43308 | 0.43308 | 0.43308 | 0.0 | 84.39 Neigh | 0.020061 | 0.020061 | 0.020061 | 0.0 | 3.91 Comm | 0.014663 | 0.014663 | 0.014663 | 0.0 | 2.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.04481 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 251457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251457 -306.30073 -306.30073 132.82567 143.75188 -29.26969 283.99481 -306.30073 0 251500 -306.3019 -306.3019 0.88081493 6.3486668 4.8516568 -8.5578788 -306.3019 0 251600 -306.30199 -306.30199 3.3201991 -0.59029276 5.9177389 4.6331511 -306.30199 0 251700 -306.30199 -306.30199 0.9424508 1.3722675 0.22729416 1.2277908 -306.30199 0 251800 -306.30199 -306.30199 0.35339628 0.022893577 0.78839524 0.24890002 -306.30199 0 251900 -306.30199 -306.30199 -0.00025292959 -0.00070728347 0.00014332548 -0.00019483077 -306.30199 0 252000 -306.30199 -306.30199 -2.6309004e-06 -7.1909745e-05 7.7656115e-05 -1.3639072e-05 -306.30199 0 252100 -306.30199 -306.30199 6.7601576e-06 6.9401869e-06 6.5910648e-06 6.7492209e-06 -306.30199 0 252200 -306.30199 -306.30199 1.2219151e-07 1.5366533e-07 1.266719e-07 8.6237309e-08 -306.30199 0 252282 -306.30199 -306.30199 1.5709245e-08 1.1719389e-08 1.7516661e-08 1.7891683e-08 -306.30199 0 Loop time of 0.726805 on 1 procs for 825 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300729966 -306.301987353 -306.301987353 Force two-norm initial, final = 0.395793 3.38765e-11 Force max component initial, final = 0.336864 2.12221e-11 Final line search alpha, max atom move = 1 2.12221e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62059 | 0.62059 | 0.62059 | 0.0 | 85.39 Neigh | 0.021354 | 0.021354 | 0.021354 | 0.0 | 2.94 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 2.96 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.06248 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 252282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252282 -306.29779 -306.29779 108.66294 123.79493 -33.46757 235.66144 -306.29779 0 252300 -306.29842 -306.29842 9.2130458 4.205332 13.66236 9.7714454 -306.29842 0 252400 -306.29855 -306.29855 -0.65118211 -2.6739009 4.9502379 -4.2298833 -306.29855 0 252500 -306.29855 -306.29855 -0.13347693 -0.17792428 -0.09038375 -0.13212275 -306.29855 0 252600 -306.29855 -306.29855 -0.37590106 -0.63414718 -0.23984968 -0.25370632 -306.29855 0 252700 -306.29855 -306.29855 -0.0010752111 -0.029746975 0.00056690164 0.025954441 -306.29855 0 252800 -306.29855 -306.29855 -7.853409e-05 -0.00029197738 -0.00025219497 0.00030857008 -306.29855 0 252900 -306.29855 -306.29855 1.6512037e-06 1.8112097e-06 -1.3502883e-05 1.6645284e-05 -306.29855 0 253000 -306.29855 -306.29855 4.8252907e-08 -1.351926e-07 -4.3508489e-08 3.2345981e-07 -306.29855 0 253069 -306.29855 -306.29855 2.9443964e-07 2.0577241e-07 4.1600983e-07 2.6153666e-07 -306.29855 0 Loop time of 0.695723 on 1 procs for 787 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297793427 -306.298552833 -306.298552833 Force two-norm initial, final = 0.32959 6.33969e-10 Force max component initial, final = 0.279599 4.93736e-10 Final line search alpha, max atom move = 1 4.93736e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5945 | 0.5945 | 0.5945 | 0.0 | 85.45 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 2.74 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 2.97 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.06065 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 253069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253069 -306.29625 -306.29625 81.281312 98.098823 -32.097551 177.84266 -306.29625 0 253100 -306.29658 -306.29658 -17.713515 0.62234644 -21.853022 -31.90987 -306.29658 0 253200 -306.29662 -306.29662 -6.0839808 -8.8381913 -6.0710709 -3.3426801 -306.29662 0 253300 -306.29662 -306.29662 -0.15248743 -0.14627625 -0.065311159 -0.24587489 -306.29662 0 253400 -306.29662 -306.29662 -0.032177806 0.021460898 -0.063320199 -0.054674116 -306.29662 0 253500 -306.29662 -306.29662 -0.0015865447 -0.0060076569 0.0017910412 -0.00054301843 -306.29662 0 253600 -306.29662 -306.29662 0.00015153726 9.0633504e-05 0.00023242413 0.00013155416 -306.29662 0 253629 -306.29662 -306.29662 -1.8333382e-05 2.7351487e-05 -7.4437986e-05 -7.9136474e-06 -306.29662 0 Loop time of 0.475625 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296247198 -306.296624175 -306.296624175 Force two-norm initial, final = 0.2507 1.39838e-07 Force max component initial, final = 0.211041 8.83562e-08 Final line search alpha, max atom move = 1 8.83562e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40749 | 0.40749 | 0.40749 | 0.0 | 85.67 Neigh | 0.013057 | 0.013057 | 0.013057 | 0.0 | 2.75 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 2.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.04043 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 253629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253629 -306.29565 -306.29565 52.933232 71.218651 -28.58003 116.16107 -306.29565 0 253700 -306.29577 -306.29577 -0.17338828 0.70965506 -1.0307639 -0.19905602 -306.29577 0 253800 -306.29578 -306.29578 -0.074162827 0.51762092 -0.40600613 -0.33410327 -306.29578 0 253900 -306.29578 -306.29578 0.70542486 0.30674985 1.0861532 0.72337153 -306.29578 0 254000 -306.29578 -306.29578 -0.015649024 0.37436502 -0.10242376 -0.31888833 -306.29578 0 254100 -306.29578 -306.29578 0.00026555154 -4.5655339e-05 0.00076425345 7.8056504e-05 -306.29578 0 254152 -306.29578 -306.29578 0.00028189927 9.0711306e-05 -0.00027506032 0.0010300468 -306.29578 0 Loop time of 0.781754 on 1 procs for 523 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 = -306.295646544 -306.295777468 -306.295777468 Force two-norm initial, final = 0.168056 1.27772e-06 Force max component initial, final = 0.137864 1.22248e-06 Final line search alpha, max atom move = 1 1.22248e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6542 | 0.6542 | 0.6542 | 0.0 | 83.68 Neigh | 0.01494 | 0.01494 | 0.01494 | 0.0 | 1.91 Comm | 0.012402 | 0.012402 | 0.012402 | 0.0 | 1.59 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.06 Other | | 0.09965 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 254152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254152 -306.2955 -306.2955 22.404662 41.242567 -23.012736 48.984156 -306.2955 0 254200 -306.29552 -306.29552 6.704597 8.0964252 7.3637066 4.653659 -306.29552 0 254300 -306.29552 -306.29552 0.51612459 0.50475096 0.43162544 0.61199737 -306.29552 0 254400 -306.29552 -306.29552 0.063217516 -0.0031867448 0.02150171 0.17133758 -306.29552 0 254500 -306.29552 -306.29552 0.12540298 0.12522863 0.36893801 -0.1179577 -306.29552 0 254600 -306.29552 -306.29552 0.052657556 0.052344037 0.056536254 0.049092377 -306.29552 0 254700 -306.29552 -306.29552 -0.00051946095 -0.00048598492 -0.00053483246 -0.00053756548 -306.29552 0 254800 -306.29552 -306.29552 2.9753933e-08 2.451538e-07 -3.6626967e-07 2.1037767e-07 -306.29552 0 254900 -306.29552 -306.29552 -6.5163873e-08 -9.2309549e-08 -2.857e-08 -7.4612069e-08 -306.29552 0 254979 -306.29552 -306.29552 5.1293536e-09 1.1037954e-08 2.9688611e-09 1.3812459e-09 -306.29552 0 Loop time of 1.12021 on 1 procs for 827 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 = -306.2954993 -306.295517367 -306.295517367 Force two-norm initial, final = 0.0812541 1.49408e-11 Force max component initial, final = 0.0581414 1.31012e-11 Final line search alpha, max atom move = 1 1.31012e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91072 | 0.91072 | 0.91072 | 0.0 | 81.30 Neigh | 0.0095563 | 0.0095563 | 0.0095563 | 0.0 | 0.85 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 1.88 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.07 Other | | 0.1779 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 254979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254979 -306.29579 -306.29579 -11.865826 7.0785504 -17.011315 -25.664714 -306.29579 0 255000 -306.29584 -306.29584 -7.5066815 -9.692805 -2.0995571 -10.727682 -306.29584 0 255100 -306.29584 -306.29584 -0.66289941 0.11833338 -1.8195634 -0.28746817 -306.29584 0 255200 -306.29584 -306.29584 -0.42121505 -0.035766223 -0.72360379 -0.50427515 -306.29584 0 255300 -306.29584 -306.29584 -0.048677491 -0.033824732 -0.05568149 -0.056526253 -306.29584 0 255400 -306.29584 -306.29584 -0.0049606818 0.001471874 -0.003117917 -0.013236002 -306.29584 0 255500 -306.29584 -306.29584 -0.025795094 -0.057778546 -0.015691424 -0.0039153114 -306.29584 0 255552 -306.29584 -306.29584 -0.019015262 -0.017348101 -0.021575111 -0.018122576 -306.29584 0 Loop time of 0.572643 on 1 procs for 573 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 = -306.295793677 -306.295843647 -306.295843647 Force two-norm initial, final = 0.0454221 3.95371e-05 Force max component initial, final = 0.0304636 2.56091e-05 Final line search alpha, max atom move = 1 2.56091e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50581 | 0.50581 | 0.50581 | 0.0 | 88.33 Neigh | 0.0037608 | 0.0037608 | 0.0037608 | 0.0 | 0.66 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 2.65 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.04717 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 255552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255552 -306.297 -306.297 -52.005552 -33.723822 -12.677738 -109.6151 -306.297 0 255600 -306.29725 -306.29725 -2.4039975 2.708163 -4.5982304 -5.3219251 -306.29725 0 255700 -306.29726 -306.29726 -1.6179344 -1.752411 -4.0532416 0.95184944 -306.29726 0 255800 -306.29726 -306.29726 -0.96513523 -2.0736156 -1.4753047 0.65351462 -306.29726 0 255900 -306.29726 -306.29726 -1.1018148 -0.31240374 -2.1263009 -0.86673982 -306.29726 0 256000 -306.29726 -306.29726 -0.1208647 -0.23445637 -0.12698372 -0.0011540016 -306.29726 0 256100 -306.29726 -306.29726 -0.26136492 -0.34109531 -0.31397891 -0.12902054 -306.29726 0 256200 -306.29726 -306.29726 -0.18914656 -0.16927436 -0.12137427 -0.27679105 -306.29726 0 256300 -306.29726 -306.29726 -0.00019082393 0.0015953953 0.0015750298 -0.0037428969 -306.29726 0 256400 -306.29726 -306.29726 -3.5852748e-05 -0.00014747871 0.00021551373 -0.00017559326 -306.29726 0 256500 -306.29726 -306.29726 -1.917449e-06 -2.2223323e-06 -2.2095529e-06 -1.3204617e-06 -306.29726 0 256600 -306.29726 -306.29726 1.3756885e-09 1.6313967e-08 -5.6771986e-09 -6.5097025e-09 -306.29726 0 256641 -306.29726 -306.29726 2.4657063e-08 4.2816065e-08 -1.7315557e-08 4.8470682e-08 -306.29726 0 Loop time of 1.25262 on 1 procs for 1089 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 = -306.296997775 -306.297258927 -306.297258927 Force two-norm initial, final = 0.146553 8.11789e-11 Force max component initial, final = 0.130107 5.7532e-11 Final line search alpha, max atom move = 1 5.7532e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 86.59 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 1.05 Comm | 0.040016 | 0.040016 | 0.040016 | 0.0 | 3.19 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.08 Other | | 0.1136 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 256641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256641 -306.29958 -306.29958 -97.792447 -80.988857 -10.294971 -202.09351 -306.29958 0 256700 -306.30025 -306.30025 -2.2547499 -5.3507365 0.058168733 -1.4716821 -306.30025 0 256800 -306.30028 -306.30028 0.22448109 0.1143509 0.45826107 0.10083131 -306.30028 0 256900 -306.30028 -306.30028 0.028970476 -0.022511638 0.065841481 0.043581586 -306.30028 0 257000 -306.30028 -306.30028 0.0081310411 0.0080748905 -0.075337646 0.091655878 -306.30028 0 257100 -306.30028 -306.30028 -0.00020213444 -0.0039155977 0.0025937196 0.00071547477 -306.30028 0 257200 -306.30028 -306.30028 -1.8578199e-05 -1.8459972e-05 -3.676542e-05 -5.0920415e-07 -306.30028 0 257300 -306.30028 -306.30028 5.1346654e-08 3.6399273e-07 -1.4834203e-07 -6.1610737e-08 -306.30028 0 257400 -306.30028 -306.30028 -8.2598618e-09 -9.8149544e-09 -8.4854364e-09 -6.4791947e-09 -306.30028 0 257446 -306.30028 -306.30028 -9.5205839e-09 -1.3125797e-08 -1.1545995e-08 -3.88996e-09 -306.30028 0 Loop time of 0.80849 on 1 procs for 805 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299580209 -306.300281782 -306.300281782 Force two-norm initial, final = 0.270757 2.19787e-11 Force max component initial, final = 0.23985 1.5576e-11 Final line search alpha, max atom move = 1 1.5576e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70494 | 0.70494 | 0.70494 | 0.0 | 87.19 Neigh | 0.017817 | 0.017817 | 0.017817 | 0.0 | 2.20 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 2.95 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.06096 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 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 : 257446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257446 -306.30417 -306.30417 -143.00817 -123.41123 -10.995941 -294.61735 -306.30417 0 257500 -306.30547 -306.30547 15.740784 22.30712 11.023705 13.891526 -306.30547 0 257600 -306.30555 -306.30555 -0.8247077 -4.8784446 -1.1591568 3.5634783 -306.30555 0 257700 -306.30555 -306.30555 -0.25539114 -0.15671165 0.41935183 -1.0288136 -306.30555 0 257800 -306.30555 -306.30555 0.00047678964 0.00098366427 -0.0009259711 0.0013726758 -306.30555 0 257865 -306.30555 -306.30555 0.024961185 0.0083325916 0.03724748 0.029303483 -306.30555 0 Loop time of 0.418157 on 1 procs for 419 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 = -306.304172748 -306.305552066 -306.305552066 Force two-norm initial, final = 0.394302 5.71729e-05 Force max component initial, final = 0.349593 4.41809e-05 Final line search alpha, max atom move = 1 4.41809e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33786 | 0.33786 | 0.33786 | 0.0 | 80.80 Neigh | 0.035958 | 0.035958 | 0.035958 | 0.0 | 8.60 Comm | 0.011628 | 0.011628 | 0.011628 | 0.0 | 2.78 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.09 Other | | 0.03227 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257865 -306.31204 -306.31204 -181.3554 -149.94695 -15.542467 -378.5768 -306.31204 0 257900 -306.31402 -306.31402 -54.063924 -29.598678 -68.230083 -64.363012 -306.31402 0 258000 -306.31429 -306.31429 -1.1177873 0.74480673 0.24839398 -4.3465627 -306.31429 0 258100 -306.31429 -306.31429 -0.11701281 0.50864183 -0.20428548 -0.65539479 -306.31429 0 258200 -306.3143 -306.3143 -0.061265408 -0.5113229 0.26032783 0.067198851 -306.3143 0 258300 -306.3143 -306.3143 -0.0040753209 -0.00055309702 -0.0041462341 -0.0075266316 -306.3143 0 258400 -306.3143 -306.3143 -1.1199456e-05 -1.8470568e-05 -2.3485151e-05 8.3573504e-06 -306.3143 0 258500 -306.3143 -306.3143 9.7726208e-07 1.4583056e-06 -2.2908647e-07 1.7025671e-06 -306.3143 0 258600 -306.3143 -306.3143 -1.6859878e-07 -1.6304669e-07 -1.61428e-07 -1.8132164e-07 -306.3143 0 258700 -306.3143 -306.3143 -8.8171117e-09 -9.4997079e-09 -8.3994199e-09 -8.5522072e-09 -306.3143 0 258737 -306.3143 -306.3143 7.5365143e-09 7.592312e-09 7.9660294e-09 7.0512016e-09 -306.3143 0 Loop time of 0.789418 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 = -306.312041993 -306.314295078 -306.314295078 Force two-norm initial, final = 0.501981 1.611e-11 Force max component initial, final = 0.449095 9.44521e-12 Final line search alpha, max atom move = 1 9.44521e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66521 | 0.66521 | 0.66521 | 0.0 | 84.27 Neigh | 0.03011 | 0.03011 | 0.03011 | 0.0 | 3.81 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 3.04 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.11 Other | | 0.06901 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 258737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258737 -306.3251 -306.3251 -212.80334 -156.40515 -25.867213 -456.13765 -306.3251 0 258800 -306.32833 -306.32833 1.0001464 4.5375491 2.2506265 -3.7877364 -306.32833 0 258900 -306.3284 -306.3284 -7.2342883 -5.7838932 -12.609706 -3.3092654 -306.3284 0 259000 -306.3284 -306.3284 -0.89480656 -1.5459838 -1.1336435 -0.0047923528 -306.3284 0 259100 -306.3284 -306.3284 0.018601467 0.0021038354 0.21105151 -0.15735095 -306.3284 0 259200 -306.3284 -306.3284 0.11563016 0.14100005 0.14505269 0.060837739 -306.3284 0 259300 -306.3284 -306.3284 0.12730822 0.087870781 0.080904292 0.21314959 -306.3284 0 259400 -306.3284 -306.3284 0.35532803 0.39719772 0.46434671 0.20443967 -306.3284 0 259500 -306.3284 -306.3284 0.00037678991 -0.006402958 0.0029222273 0.0046111004 -306.3284 0 259600 -306.3284 -306.3284 0.0039291011 -0.00068864618 0.0045132819 0.0079626675 -306.3284 0 259700 -306.3284 -306.3284 4.0682462e-05 5.7811254e-05 4.5948415e-05 1.8287717e-05 -306.3284 0 259793 -306.3284 -306.3284 1.6733303e-08 2.7935776e-07 -1.086615e-07 -1.2049635e-07 -306.3284 0 Loop time of 0.972133 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.325097484 -306.328402236 -306.328402236 Force two-norm initial, final = 0.595159 6.11339e-09 Force max component initial, final = 0.540912 1.31838e-09 Final line search alpha, max atom move = 1 1.31838e-09 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8111 | 0.8111 | 0.8111 | 0.0 | 83.44 Neigh | 0.045334 | 0.045334 | 0.045334 | 0.0 | 4.66 Comm | 0.029183 | 0.029183 | 0.029183 | 0.0 | 3.00 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.11 Other | | 0.08526 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 259793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259793 -306.34581 -306.34581 -238.71607 -143.03239 -42.253033 -530.86278 -306.34581 0 259800 -306.34856 -306.34856 15.515924 27.521322 23.826696 -4.8002476 -306.34856 0 259900 -306.35028 -306.35028 -2.500158 -3.9858397 -0.86196861 -2.6526656 -306.35028 0 260000 -306.35032 -306.35032 0.46804285 0.34966655 1.5456245 -0.49116249 -306.35032 0 260100 -306.35032 -306.35032 -0.3878784 -0.38799886 -0.37703581 -0.39860053 -306.35032 0 260200 -306.35032 -306.35032 0.30431015 0.25287648 0.33811063 0.32194334 -306.35032 0 260202 -306.35032 -306.35032 -0.0026100295 -0.0050350275 -0.024279877 0.021484816 -306.35032 0 Loop time of 0.607558 on 1 procs for 409 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 = -306.345807741 -306.350319709 -306.350319709 Force two-norm initial, final = 0.680095 5.26447e-05 Force max component initial, final = 0.629261 2.8762e-05 Final line search alpha, max atom move = 1 2.8762e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46879 | 0.46879 | 0.46879 | 0.0 | 77.16 Neigh | 0.035902 | 0.035902 | 0.035902 | 0.0 | 5.91 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 4.14 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.07 Other | | 0.07721 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 260202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260202 -306.37672 -306.37672 -261.91592 -120.65522 -63.135115 -601.95741 -306.37672 0 260300 -306.38238 -306.38238 -62.762495 -41.103788 -85.427278 -61.75642 -306.38238 0 260400 -306.38248 -306.38248 -1.213966 0.7247894 -2.1542382 -2.2124493 -306.38248 0 260500 -306.38249 -306.38249 0.24117476 0.25016227 0.17882343 0.29453858 -306.38249 0 260600 -306.38249 -306.38249 0.66133473 0.64540026 0.49359855 0.84500538 -306.38249 0 260700 -306.38249 -306.38249 0.0053619587 0.0066521117 -0.0022166279 0.011650392 -306.38249 0 260800 -306.38249 -306.38249 -0.00040640789 -0.00050098892 -0.00035483875 -0.000363396 -306.38249 0 260900 -306.38249 -306.38249 3.4298472e-07 1.1796971e-06 8.6594152e-08 -2.3733711e-07 -306.38249 0 260940 -306.38249 -306.38249 -4.8685939e-07 -5.5199404e-07 -4.2248049e-07 -4.8610364e-07 -306.38249 0 Loop time of 0.939489 on 1 procs for 738 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 = -306.376720621 -306.382493458 -306.382493458 Force two-norm initial, final = 0.761254 1.08127e-09 Force max component initial, final = 0.713193 6.53643e-10 Final line search alpha, max atom move = 1 6.53643e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70145 | 0.70145 | 0.70145 | 0.0 | 74.66 Neigh | 0.12268 | 0.12268 | 0.12268 | 0.0 | 13.06 Comm | 0.038832 | 0.038832 | 0.038832 | 0.0 | 4.13 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.09 Other | | 0.07556 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 260940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260940 -306.41932 -306.41932 -282.99998 -109.37021 -82.876331 -656.75341 -306.41932 0 261000 -306.42571 -306.42571 -9.3476577 3.049067 -24.181653 -6.9103872 -306.42571 0 261100 -306.42602 -306.42602 0.42302237 2.4897519 -1.2126866 -0.0079981516 -306.42602 0 261200 -306.42607 -306.42607 0.27426384 0.30100947 0.26014986 0.26163218 -306.42607 0 261300 -306.42607 -306.42607 0.11686735 0.47532883 -0.058234659 -0.066492127 -306.42607 0 261400 -306.42607 -306.42607 0.0058202554 -0.0097363989 -0.02817444 0.055371605 -306.42607 0 261500 -306.42607 -306.42607 0.039961737 0.072259027 0.045312833 0.0023133507 -306.42607 0 261573 -306.42607 -306.42607 0.0057321708 0.0035461194 0.0017943978 0.011855995 -306.42607 0 Loop time of 0.774322 on 1 procs for 633 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 = -306.419319638 -306.426073096 -306.426073096 Force two-norm initial, final = 0.827418 2.2834e-05 Force max component initial, final = 0.777713 1.40427e-05 Final line search alpha, max atom move = 1 1.40427e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61477 | 0.61477 | 0.61477 | 0.0 | 79.39 Neigh | 0.035152 | 0.035152 | 0.035152 | 0.0 | 4.54 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 2.78 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.102 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 261573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261573 -306.47242 -306.47242 -291.84039 -104.32311 -96.999521 -674.19854 -306.47242 0 261600 -306.47877 -306.47877 18.933603 19.531391 20.196879 17.072539 -306.47877 0 261700 -306.47937 -306.47937 -6.7933708 -4.1793786 -9.4020477 -6.7986862 -306.47937 0 261800 -306.4794 -306.4794 -0.12656758 -0.2263628 -0.14242362 -0.010916322 -306.4794 0 261900 -306.4794 -306.4794 -0.39744881 -0.046464114 -0.79568288 -0.35019943 -306.4794 0 262000 -306.4794 -306.4794 -0.10106988 -0.58615372 -0.074355146 0.35729923 -306.4794 0 262075 -306.4794 -306.4794 0.024300725 -0.015886375 0.023977178 0.064811373 -306.4794 0 Loop time of 0.63006 on 1 procs for 502 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 = -306.47241967 -306.479396893 -306.479396893 Force two-norm initial, final = 0.850093 9.57056e-05 Force max component initial, final = 0.797948 7.67263e-05 Final line search alpha, max atom move = 1 7.67263e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52493 | 0.52493 | 0.52493 | 0.0 | 83.31 Neigh | 0.03647 | 0.03647 | 0.03647 | 0.0 | 5.79 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 2.75 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.09 Other | | 0.05067 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 262075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262075 -306.53146 -306.53146 -284.29926 -98.329963 -108.26168 -646.30614 -306.53146 0 262100 -306.53696 -306.53696 -82.784405 13.64775 -132.02048 -129.98049 -306.53696 0 262200 -306.53767 -306.53767 4.4857533 -3.3842819 13.278237 3.5633048 -306.53767 0 262300 -306.5377 -306.5377 0.043516902 0.69236861 0.54882782 -1.1106457 -306.5377 0 262400 -306.5377 -306.5377 0.029589449 -0.040123397 -0.040913106 0.16980485 -306.5377 0 262500 -306.5377 -306.5377 0.012457914 0.022591884 0.021857036 -0.0070751778 -306.5377 0 262600 -306.5377 -306.5377 -5.4711203e-05 -1.5456845e-05 -4.9106694e-05 -9.957007e-05 -306.5377 0 262681 -306.5377 -306.5377 -2.6367975e-06 -9.3847415e-07 -3.6585936e-06 -3.3133248e-06 -306.5377 0 Loop time of 0.729054 on 1 procs for 606 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 = -306.531461751 -306.537698867 -306.537698867 Force two-norm initial, final = 0.817587 8.97207e-09 Force max component initial, final = 0.76455 4.32561e-09 Final line search alpha, max atom move = 1 4.32561e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59345 | 0.59345 | 0.59345 | 0.0 | 81.40 Neigh | 0.037725 | 0.037725 | 0.037725 | 0.0 | 5.17 Comm | 0.02085 | 0.02085 | 0.02085 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.0762 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 262681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262681 -306.58909 -306.58909 -261.20878 -95.997086 -118.11508 -569.51417 -306.58909 0 262700 -306.59325 -306.59325 -60.403437 -46.690571 -49.998425 -84.521315 -306.59325 0 262800 -306.59373 -306.59373 -0.0024390018 -3.2001622 -4.6799961 7.8728413 -306.59373 0 262900 -306.59374 -306.59374 0.23431739 -0.18674218 0.74332052 0.14637383 -306.59374 0 263000 -306.59374 -306.59374 -0.0067318202 -0.0037742909 0.019187543 -0.035608713 -306.59374 0 263100 -306.59374 -306.59374 0.0040107325 0.0016397193 0.0022013526 0.0081911256 -306.59374 0 263200 -306.59374 -306.59374 0.014260154 0.02243185 0.024290383 -0.0039417693 -306.59374 0 263300 -306.59374 -306.59374 -7.6697026e-05 0.00012918091 0.00050172645 -0.00086099844 -306.59374 0 263370 -306.59374 -306.59374 0.00064754348 0.0012764119 0.0007728525 -0.00010663396 -306.59374 0 Loop time of 0.733384 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.589091577 -306.593738538 -306.593738538 Force two-norm initial, final = 0.726625 1.94532e-06 Force max component initial, final = 0.673407 1.50846e-06 Final line search alpha, max atom move = 1 1.50846e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60352 | 0.60352 | 0.60352 | 0.0 | 82.29 Neigh | 0.036913 | 0.036913 | 0.036913 | 0.0 | 5.03 Comm | 0.023048 | 0.023048 | 0.023048 | 0.0 | 3.14 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.11 Other | | 0.06897 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 263370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263370 -306.63668 -306.63668 -221.41598 -97.609786 -123.02988 -443.60827 -306.63668 0 263400 -306.63905 -306.63905 43.62641 30.817595 31.197845 68.86379 -306.63905 0 263500 -306.63931 -306.63931 -0.11449398 1.1482893 -2.0371674 0.54539616 -306.63931 0 263600 -306.63934 -306.63934 0.03555581 0.055331421 0.076807556 -0.025471549 -306.63934 0 263700 -306.63934 -306.63934 -0.0010513137 8.0351492e-05 -0.0019751053 -0.0012591874 -306.63934 0 263702 -306.63934 -306.63934 -0.00075336857 -0.0057785874 0.0030279223 0.0004905594 -306.63934 0 Loop time of 0.414826 on 1 procs for 332 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 = -306.636678047 -306.639344916 -306.639344916 Force two-norm initial, final = 0.578287 8.33321e-06 Force max component initial, final = 0.524336 6.82739e-06 Final line search alpha, max atom move = 1 6.82739e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31586 | 0.31586 | 0.31586 | 0.0 | 76.14 Neigh | 0.051761 | 0.051761 | 0.051761 | 0.0 | 12.48 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 3.24 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.10 Other | | 0.03329 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263702 -306.66678 -306.66678 -166.38955 -99.079703 -121.07691 -279.01205 -306.66678 0 263800 -306.66775 -306.66775 2.1884212 1.8223788 1.6248891 3.1179958 -306.66775 0 263900 -306.66776 -306.66776 -0.87896909 -1.5683601 -0.53807842 -0.53046878 -306.66776 0 264000 -306.66776 -306.66776 -0.39216243 -0.28287399 -0.36892836 -0.52468495 -306.66776 0 264100 -306.66776 -306.66776 -0.27713075 -0.18705619 -0.20549113 -0.43884493 -306.66776 0 264200 -306.66776 -306.66776 -0.14243686 -0.088116573 -0.13711083 -0.20208318 -306.66776 0 264300 -306.66776 -306.66776 0.10326846 0.11162141 0.10368978 0.094494193 -306.66776 0 264400 -306.66776 -306.66776 0.020282087 0.06990869 0.077020929 -0.086083359 -306.66776 0 264500 -306.66776 -306.66776 0.058518019 0.048480636 0.067939566 0.059133856 -306.66776 0 264508 -306.66776 -306.66776 0.0065420916 0.0058349772 0.0068706855 0.0069206122 -306.66776 0 Loop time of 0.844344 on 1 procs for 806 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 = -306.666779113 -306.66775624 -306.66775624 Force two-norm initial, final = 0.389995 1.49165e-05 Force max component initial, final = 0.32969 8.17782e-06 Final line search alpha, max atom move = 1 8.17782e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69384 | 0.69384 | 0.69384 | 0.0 | 82.17 Neigh | 0.042586 | 0.042586 | 0.042586 | 0.0 | 5.04 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 2.97 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.11 Other | | 0.08175 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264508 -306.67565 -306.67565 -100.1099 -92.128713 -112.14098 -96.060004 -306.67565 0 264600 -306.67576 -306.67576 -2.462004 -1.1774658 -2.992192 -3.2163541 -306.67576 0 264700 -306.67576 -306.67576 -2.4129726 -3.0319863 -3.2357094 -0.97122208 -306.67576 0 264800 -306.67576 -306.67576 -0.15399565 0.098902912 -0.29426476 -0.2666251 -306.67576 0 264900 -306.67576 -306.67576 -0.011621498 -0.0033900755 -0.012652968 -0.018821452 -306.67576 0 265000 -306.67576 -306.67576 -0.00017559592 -0.00084015415 0.00030252213 1.0844263e-05 -306.67576 0 265100 -306.67576 -306.67576 -4.4388831e-06 2.4320622e-05 3.2991408e-06 -4.0936412e-05 -306.67576 0 265117 -306.67576 -306.67576 0.00047631672 0.00053300484 0.00030258638 0.00059335895 -306.67576 0 Loop time of 0.719005 on 1 procs for 609 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 = -306.675645467 -306.675761442 -306.675761442 Force two-norm initial, final = 0.207914 1.00883e-06 Force max component initial, final = 0.132481 7.00918e-07 Final line search alpha, max atom move = 1 7.00918e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63718 | 0.63718 | 0.63718 | 0.0 | 88.62 Neigh | 0.008544 | 0.008544 | 0.008544 | 0.0 | 1.19 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 2.34 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.05569 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 265117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265117 -306.66434 -306.66434 -21.448904 -55.222299 -95.808731 86.684318 -306.66434 0 265200 -306.66453 -306.66453 -1.1694916 0.88366746 -1.2531491 -3.1389931 -306.66453 0 265300 -306.66453 -306.66453 -1.3920207 -2.6782266 -1.9086139 0.41077853 -306.66453 0 265400 -306.66453 -306.66453 -0.47241926 -1.2949336 -0.23629297 0.1139688 -306.66453 0 265500 -306.66453 -306.66453 0.089058916 0.17173843 0.042098382 0.053339937 -306.66453 0 265600 -306.66453 -306.66453 -0.00203123 0.034552756 -0.025320349 -0.015326097 -306.66453 0 265700 -306.66453 -306.66453 -1.3952211e-05 0.00021783121 -0.00036573298 0.00010604514 -306.66453 0 265800 -306.66453 -306.66453 -1.5601274e-05 -2.0930349e-05 -8.8670606e-06 -1.7006414e-05 -306.66453 0 265833 -306.66453 -306.66453 -1.0170387e-05 -1.0132426e-05 -1.0284308e-05 -1.0094428e-05 -306.66453 0 Loop time of 0.648724 on 1 procs for 716 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 = -306.664336014 -306.664533732 -306.664533732 Force two-norm initial, final = 0.172711 2.10352e-08 Force max component initial, final = 0.113173 1.21494e-08 Final line search alpha, max atom move = 1 1.21494e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55146 | 0.55146 | 0.55146 | 0.0 | 85.01 Neigh | 0.027955 | 0.027955 | 0.027955 | 0.0 | 4.31 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 2.63 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.10 Other | | 0.05147 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 265833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265833 -306.6274 -306.6274 192.36235 57.897189 148.00504 371.18483 -306.6274 0 265900 -306.62907 -306.62907 -25.061603 -0.4853706 -41.249427 -33.450013 -306.62907 0 266000 -306.62912 -306.62912 -0.30792165 -0.20031386 -0.36200611 -0.36144497 -306.62912 0 266100 -306.62912 -306.62912 0.088495863 0.09277962 0.044333729 0.12837424 -306.62912 0 266200 -306.62912 -306.62912 0.065675814 -0.3057461 -0.09719057 0.59996411 -306.62912 0 266300 -306.62912 -306.62912 0.00070776447 0.0005486816 -0.00094359043 0.0025182022 -306.62912 0 266400 -306.62912 -306.62912 3.4461742e-05 3.7025477e-05 2.3770998e-05 4.2588749e-05 -306.62912 0 266500 -306.62912 -306.62912 8.8651888e-09 8.672951e-08 -9.5626268e-09 -5.0571317e-08 -306.62912 0 266600 -306.62912 -306.62912 2.4107372e-08 3.357805e-07 -1.5493394e-07 -1.0852444e-07 -306.62912 0 266631 -306.62912 -306.62912 -1.1435657e-09 -3.6973489e-09 -2.9161315e-09 3.1827832e-09 -306.62912 0 Loop time of 0.701315 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 = -306.627402598 -306.629123318 -306.629123318 Force two-norm initial, final = 0.495684 1.97333e-11 Force max component initial, final = 0.438446 4.36889e-12 Final line search alpha, max atom move = 1 4.36889e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59317 | 0.59317 | 0.59317 | 0.0 | 84.58 Neigh | 0.023179 | 0.023179 | 0.023179 | 0.0 | 3.31 Comm | 0.021473 | 0.021473 | 0.021473 | 0.0 | 3.06 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.11 Other | | 0.06255 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 266631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266631 -306.60023 -306.60023 77.116325 38.349852 -89.592266 282.59139 -306.60023 0 266700 -306.60141 -306.60141 -13.366343 -19.275205 -6.9643703 -13.859453 -306.60141 0 266800 -306.60145 -306.60145 0.60263016 1.5306865 1.4316378 -1.1544338 -306.60145 0 266900 -306.60145 -306.60145 0.18050123 0.24293597 0.17679276 0.12177496 -306.60145 0 267000 -306.60145 -306.60145 -0.21897637 -0.069442334 -0.33812545 -0.24936133 -306.60145 0 267100 -306.60145 -306.60145 -0.0023970348 -0.001720451 -0.0027137163 -0.0027569371 -306.60145 0 267172 -306.60145 -306.60145 -0.0025109997 -0.0017830906 -0.0030588998 -0.0026910088 -306.60145 0 Loop time of 0.463827 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.600233536 -306.601454631 -306.601454631 Force two-norm initial, final = 0.371832 5.28635e-06 Force max component initial, final = 0.333879 3.61525e-06 Final line search alpha, max atom move = 1 3.61525e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39117 | 0.39117 | 0.39117 | 0.0 | 84.33 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 3.88 Comm | 0.013909 | 0.013909 | 0.013909 | 0.0 | 3.00 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.11 Other | | 0.04014 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 267172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267172 -306.56458 -306.56458 156.53032 147.52691 -66.299726 388.36378 -306.56458 0 267200 -306.56644 -306.56644 7.6777908 1.1736142 15.378759 6.4809993 -306.56644 0 267300 -306.56665 -306.56665 -0.27554724 -0.28263877 -0.13594185 -0.4080611 -306.56665 0 267400 -306.56665 -306.56665 -0.70378675 0.30650947 -1.1307124 -1.2871573 -306.56665 0 267500 -306.56665 -306.56665 -0.18005937 -0.14662912 -0.19383565 -0.19971334 -306.56665 0 267600 -306.56665 -306.56665 0.0041240629 0.0046169282 -0.00051288418 0.0082681446 -306.56665 0 267700 -306.56665 -306.56665 0.00041693709 0.00070121859 0.00021282144 0.00033677125 -306.56665 0 267800 -306.56665 -306.56665 1.6436964e-05 2.1878878e-05 3.1152919e-06 2.4316723e-05 -306.56665 0 267900 -306.56665 -306.56665 1.9982456e-06 4.1497182e-06 1.2134409e-05 -1.028939e-05 -306.56665 0 268000 -306.56665 -306.56665 7.6235961e-09 -2.4858841e-08 5.3980166e-08 -6.2505369e-09 -306.56665 0 268100 -306.56665 -306.56665 2.3568315e-09 1.0069888e-08 -3.4269856e-09 4.2759233e-10 -306.56665 0 268200 -306.56665 -306.56665 -3.76082e-09 -6.0388544e-09 -3.1546097e-09 -2.088996e-09 -306.56665 0 268300 -306.56665 -306.56665 -6.8533625e-10 -1.9756734e-09 1.9334977e-10 -2.7368516e-10 -306.56665 0 268399 -306.56665 -306.56665 8.3073021e-10 3.8515836e-10 4.3916443e-10 1.6678678e-09 -306.56665 0 Loop time of 1.15506 on 1 procs for 1227 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 = -306.564582594 -306.566651045 -306.566651045 Force two-norm initial, final = 0.519027 2.77924e-12 Force max component initial, final = 0.458895 1.97044e-12 Final line search alpha, max atom move = 1 1.97044e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 87.40 Neigh | 0.019023 | 0.019023 | 0.019023 | 0.0 | 1.65 Comm | 0.030796 | 0.030796 | 0.030796 | 0.0 | 2.67 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.10 Other | | 0.09437 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268399 -306.52709 -306.52709 214.96546 248.88817 -42.668785 438.67698 -306.52709 0 268400 -306.52721 -306.52721 -150.71958 -131.08016 -295.00961 -26.068962 -306.52721 0 268500 -306.5296 -306.5296 2.6148664 1.3162944 4.4411298 2.0871751 -306.5296 0 268600 -306.52962 -306.52962 -0.034683817 0.99021183 -1.1911066 0.096843298 -306.52962 0 268700 -306.52962 -306.52962 -0.35140803 -0.48183077 -0.7768844 0.20449108 -306.52962 0 268800 -306.52962 -306.52962 0.15502433 0.025121011 0.28275709 0.1571949 -306.52962 0 268900 -306.52962 -306.52962 0.00092998415 0.00035404201 0.0032703521 -0.00083444165 -306.52962 0 269000 -306.52962 -306.52962 7.8933713e-06 1.0158605e-05 1.7198369e-06 1.1801672e-05 -306.52962 0 269100 -306.52962 -306.52962 6.2437844e-08 7.7574359e-08 2.0028365e-07 -9.054448e-08 -306.52962 0 269200 -306.52962 -306.52962 -1.8521525e-09 -1.0147512e-09 2.8990862e-09 -7.4407926e-09 -306.52962 0 269284 -306.52962 -306.52962 -1.776348e-09 -2.9716479e-09 -6.808853e-10 -1.6765107e-09 -306.52962 0 Loop time of 0.75907 on 1 procs for 885 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.527094786 -306.529623762 -306.529623762 Force two-norm initial, final = 0.61993 5.74687e-12 Force max component initial, final = 0.518453 3.51231e-12 Final line search alpha, max atom move = 1 3.51231e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65137 | 0.65137 | 0.65137 | 0.0 | 85.81 Neigh | 0.017395 | 0.017395 | 0.017395 | 0.0 | 2.29 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 3.03 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.11 Other | | 0.06636 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 269284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269284 -306.49121 -306.49121 245.70959 312.02445 -25.047472 450.15178 -306.49121 0 269300 -306.49338 -306.49338 148.98449 110.63449 154.80287 181.51612 -306.49338 0 269400 -306.49374 -306.49374 1.7221487 0.15015804 4.2832902 0.73299787 -306.49374 0 269500 -306.49374 -306.49374 2.2228256 3.3037804 4.1973328 -0.8326365 -306.49374 0 269600 -306.49375 -306.49375 1.9465359 1.6665084 0.0021865643 4.1709128 -306.49375 0 269700 -306.49375 -306.49375 0.14086796 0.012583483 0.32115153 0.088868857 -306.49375 0 269800 -306.49375 -306.49375 0.020335267 0.026189559 0.02115551 0.013660734 -306.49375 0 269900 -306.49375 -306.49375 -0.00076133744 -0.00017630124 -0.0026438017 0.00053609061 -306.49375 0 269992 -306.49375 -306.49375 1.3867676e-08 -2.1707916e-07 4.4435583e-08 2.1424661e-07 -306.49375 0 Loop time of 0.718141 on 1 procs for 708 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 = -306.491213837 -306.493750303 -306.493750303 Force two-norm initial, final = 0.667186 2.435e-08 Force max component initial, final = 0.532167 6.3151e-09 Final line search alpha, max atom move = 1 6.3151e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58567 | 0.58567 | 0.58567 | 0.0 | 81.55 Neigh | 0.036098 | 0.036098 | 0.036098 | 0.0 | 5.03 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 2.65 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.07659 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 269992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269992 -306.45899 -306.45899 254.04646 329.02253 -9.3548664 442.47172 -306.45899 0 270000 -306.46042 -306.46042 40.822293 52.857689 16.085019 53.524171 -306.46042 0 270100 -306.4612 -306.4612 -3.7480285 -5.3132295 -4.5032253 -1.4276307 -306.4612 0 270200 -306.46122 -306.46122 0.0050277575 0.094434405 -0.022745438 -0.056605694 -306.46122 0 270300 -306.46122 -306.46122 0.013450446 0.0059516098 0.057638492 -0.023238765 -306.46122 0 270387 -306.46122 -306.46122 2.3312189e-05 -0.0017739666 0.001676049 0.00016785417 -306.46122 0 Loop time of 0.537547 on 1 procs for 395 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 = -306.458988607 -306.461224794 -306.461224794 Force two-norm initial, final = 0.667074 4.1898e-06 Force max component initial, final = 0.523264 2.098e-06 Final line search alpha, max atom move = 1 2.098e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41181 | 0.41181 | 0.41181 | 0.0 | 76.61 Neigh | 0.038375 | 0.038375 | 0.038375 | 0.0 | 7.14 Comm | 0.01198 | 0.01198 | 0.01198 | 0.0 | 2.23 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.07 Other | | 0.07495 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270387 -306.43184 -306.43184 244.32089 303.19552 5.3236537 424.44351 -306.43184 0 270400 -306.43312 -306.43312 20.397343 22.331263 12.171074 26.689691 -306.43312 0 270500 -306.43361 -306.43361 -2.9403533 -2.3996793 -5.9094836 -0.51189695 -306.43361 0 270600 -306.43362 -306.43362 -0.97312244 0.087966505 -1.125648 -1.8816858 -306.43362 0 270700 -306.43362 -306.43362 -1.7630236 -1.4336826 0.16362047 -4.0190086 -306.43362 0 270800 -306.43362 -306.43362 -0.23599907 -0.63290959 -0.8844141 0.8093265 -306.43362 0 270900 -306.43362 -306.43362 0.23719486 0.23379164 0.25247798 0.22531497 -306.43362 0 271000 -306.43362 -306.43362 -0.038600887 -0.061502529 0.016802542 -0.071102675 -306.43362 0 271100 -306.43362 -306.43362 -0.007482442 -0.010315334 -0.0059838269 -0.0061481648 -306.43362 0 271200 -306.43362 -306.43362 -0.0036169964 -0.0038921205 -0.0033917904 -0.0035670782 -306.43362 0 271300 -306.43362 -306.43362 1.9171312e-06 -2.2444373e-05 -3.3122574e-06 3.1508024e-05 -306.43362 0 271301 -306.43362 -306.43362 2.9939827e-06 2.6749725e-05 7.9397175e-06 -2.5707495e-05 -306.43362 0 Loop time of 1.1995 on 1 procs for 914 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 = -306.431842561 -306.433624827 -306.433624827 Force two-norm initial, final = 0.627492 6.34588e-08 Force max component initial, final = 0.502125 3.16485e-08 Final line search alpha, max atom move = 1 3.16485e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97848 | 0.97848 | 0.97848 | 0.0 | 81.57 Neigh | 0.061961 | 0.061961 | 0.061961 | 0.0 | 5.17 Comm | 0.027708 | 0.027708 | 0.027708 | 0.0 | 2.31 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.08 Other | | 0.1302 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 271301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271301 -306.41074 -306.41074 213.48627 234.79152 16.525389 389.14191 -306.41074 0 271400 -306.41196 -306.41196 -0.77997512 2.3661249 -4.5442378 -0.16181243 -306.41196 0 271500 -306.41198 -306.41198 -2.7650792 -2.8449083 -2.5984487 -2.8518806 -306.41198 0 271600 -306.41198 -306.41198 0.11750384 0.18483901 0.060703053 0.10696948 -306.41198 0 271700 -306.41198 -306.41198 0.004285073 0.0061289368 -0.00027268771 0.0069989698 -306.41198 0 271800 -306.41198 -306.41198 0.00051833271 0.00067388348 0.00031613337 0.00056498127 -306.41198 0 271825 -306.41198 -306.41198 -0.00057908599 -0.0027397597 0.0015484852 -0.0005459835 -306.41198 0 Loop time of 0.545663 on 1 procs for 524 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 = -306.410739492 -306.411981354 -306.411981354 Force two-norm initial, final = 0.544404 3.78582e-06 Force max component initial, final = 0.46053 3.24286e-06 Final line search alpha, max atom move = 1 3.24286e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45539 | 0.45539 | 0.45539 | 0.0 | 83.46 Neigh | 0.029983 | 0.029983 | 0.029983 | 0.0 | 5.49 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 2.77 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.09 Other | | 0.04457 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 271825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271825 -306.3958 -306.3958 154.64032 120.92642 23.308312 319.68622 -306.3958 0 271900 -306.39644 -306.39644 -2.0937819 -1.9459454 -1.4011606 -2.9342397 -306.39644 0 272000 -306.39647 -306.39647 -0.080525289 0.023917828 -0.1104103 -0.1550834 -306.39647 0 272100 -306.39647 -306.39647 0.0014712616 0.0040798752 -0.0080537651 0.0083876746 -306.39647 0 272200 -306.39647 -306.39647 8.2056097e-06 4.8725271e-05 -2.0427715e-05 -3.6807269e-06 -306.39647 0 272270 -306.39647 -306.39647 2.7665503e-07 -5.523443e-06 4.6195517e-06 1.7338564e-06 -306.39647 0 Loop time of 0.603377 on 1 procs for 445 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 = -306.395803488 -306.396471721 -306.396471721 Force two-norm initial, final = 0.408416 9.29632e-09 Force max component initial, final = 0.378458 6.54021e-09 Final line search alpha, max atom move = 1 6.54021e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51691 | 0.51691 | 0.51691 | 0.0 | 85.67 Neigh | 0.022864 | 0.022864 | 0.022864 | 0.0 | 3.79 Comm | 0.012931 | 0.012931 | 0.012931 | 0.0 | 2.14 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.07 Other | | 0.05016 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 272270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272270 -306.38623 -306.38623 74.93209 -22.327031 26.835456 220.28785 -306.38623 0 272300 -306.38641 -306.38641 41.146405 23.713489 41.214654 58.511073 -306.38641 0 272400 -306.38648 -306.38648 -4.2492098 -7.8767476 -2.4184191 -2.4524626 -306.38648 0 272500 -306.38649 -306.38649 -0.32093143 -0.55382604 0.079130812 -0.48809906 -306.38649 0 272600 -306.38649 -306.38649 -0.7125854 -0.75494651 -0.30191491 -1.0808948 -306.38649 0 272700 -306.38649 -306.38649 -0.14440799 -0.25829685 -0.01256846 -0.16235866 -306.38649 0 272800 -306.38649 -306.38649 -0.078173111 -0.037018731 -0.15552197 -0.041978631 -306.38649 0 272900 -306.38649 -306.38649 -0.12829352 -0.12819276 -0.16748955 -0.08919825 -306.38649 0 273000 -306.38649 -306.38649 -0.059871944 -0.064207371 -0.05040197 -0.065006491 -306.38649 0 273100 -306.38649 -306.38649 1.2947726e-05 -0.00051516321 9.0078745e-05 0.00046392765 -306.38649 0 273200 -306.38649 -306.38649 -1.0183835e-06 -1.3175687e-06 1.0352768e-06 -2.7728584e-06 -306.38649 0 273300 -306.38649 -306.38649 -2.3220501e-09 -2.7509025e-07 6.2059546e-07 -3.5247136e-07 -306.38649 0 273400 -306.38649 -306.38649 -6.3042584e-09 -1.4102955e-08 2.0751952e-09 -6.8850158e-09 -306.38649 0 273500 -306.38649 -306.38649 -2.8077437e-09 -3.7475794e-09 -1.2729598e-09 -3.402692e-09 -306.38649 0 273537 -306.38649 -306.38649 -4.7433348e-09 -1.1010206e-08 -3.8778928e-09 6.5809433e-10 -306.38649 0 Loop time of 1.6688 on 1 procs for 1267 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 = -306.3862291 -306.386488647 -306.386488647 Force two-norm initial, final = 0.2655 1.39021e-11 Force max component initial, final = 0.260851 1.30407e-11 Final line search alpha, max atom move = 1 1.30407e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3991 | 1.3991 | 1.3991 | 0.0 | 83.84 Neigh | 0.023247 | 0.023247 | 0.023247 | 0.0 | 1.39 Comm | 0.058842 | 0.058842 | 0.058842 | 0.0 | 3.53 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.08 Other | | 0.186 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 273537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273537 -306.38118 -306.38118 -5.9655486 -161.29445 31.826797 111.57101 -306.38118 0 273600 -306.38136 -306.38136 1.7487318 1.4640571 1.9274192 1.8547192 -306.38136 0 273700 -306.38136 -306.38136 0.14768312 -0.1907245 0.29387484 0.339899 -306.38136 0 273800 -306.38136 -306.38136 -0.0053824236 0.29694134 -0.38185845 0.068769839 -306.38136 0 273900 -306.38136 -306.38136 0.00011394819 -0.0003807334 -0.00051411635 0.0012366943 -306.38136 0 274000 -306.38136 -306.38136 2.6345186e-09 -2.0272414e-09 -3.8923616e-08 4.8854414e-08 -306.38136 0 274100 -306.38136 -306.38136 2.2134816e-08 1.7018662e-08 1.4359854e-08 3.5025932e-08 -306.38136 0 274123 -306.38136 -306.38136 -2.7458849e-09 -3.3556269e-09 -2.9828133e-09 -1.8992145e-09 -306.38136 0 Loop time of 0.6494 on 1 procs for 586 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 = -306.381175015 -306.381364103 -306.381364103 Force two-norm initial, final = 0.239613 7.73428e-12 Force max component initial, final = 0.191018 3.97502e-12 Final line search alpha, max atom move = 1 3.97502e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54983 | 0.54983 | 0.54983 | 0.0 | 84.67 Neigh | 0.020052 | 0.020052 | 0.020052 | 0.0 | 3.09 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 2.89 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.05997 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 274123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274123 -306.3805 -306.3805 -74.612336 -267.72866 39.660429 4.2312211 -306.3805 0 274200 -306.38095 -306.38095 -0.69498227 -0.46840896 -0.18618139 -1.4303565 -306.38095 0 274300 -306.38095 -306.38095 -1.0263768 -1.0285026 -1.6713962 -0.3792317 -306.38095 0 274400 -306.38095 -306.38095 -0.33779455 -0.047369965 -0.35087299 -0.6151407 -306.38095 0 274500 -306.38095 -306.38095 0.023715415 -0.022913371 0.04645067 0.047608946 -306.38095 0 274600 -306.38095 -306.38095 0.020431011 -0.055708105 0.11308344 0.0039176941 -306.38095 0 274700 -306.38095 -306.38095 -0.0031353578 -0.1078695 0.046567328 0.051896097 -306.38095 0 274800 -306.38095 -306.38095 -0.015815034 -0.011528764 -0.040942995 0.0050266564 -306.38095 0 274900 -306.38095 -306.38095 0.0024478353 0.0030777913 0.0014962167 0.002769498 -306.38095 0 275000 -306.38095 -306.38095 2.0327246e-06 7.4953278e-06 -1.3112724e-05 1.171557e-05 -306.38095 0 275100 -306.38095 -306.38095 -1.8279005e-07 5.6382378e-07 -3.3971367e-06 2.2849428e-06 -306.38095 0 275107 -306.38095 -306.38095 3.3217229e-06 1.8889517e-06 3.6448775e-06 4.4313396e-06 -306.38095 0 Loop time of 1.04746 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.380495582 -306.380949685 -306.380949685 Force two-norm initial, final = 0.328825 7.91324e-09 Force max component initial, final = 0.317063 5.2468e-09 Final line search alpha, max atom move = 1 5.2468e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90873 | 0.90873 | 0.90873 | 0.0 | 86.76 Neigh | 0.0085669 | 0.0085669 | 0.0085669 | 0.0 | 0.82 Comm | 0.029491 | 0.029491 | 0.029491 | 0.0 | 2.82 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.11 Other | | 0.09934 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 275107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275107 -306.38469 -306.38469 -122.82519 -322.30686 49.450543 -95.619249 -306.38469 0 275200 -306.38563 -306.38563 -2.3361579 -1.5690118 -4.2367009 -1.2027609 -306.38563 0 275300 -306.38564 -306.38564 0.23176898 0.65698239 -0.56252174 0.60084629 -306.38564 0 275400 -306.38564 -306.38564 -0.05371266 0.11134748 0.13261132 -0.40509678 -306.38564 0 275500 -306.38564 -306.38564 0.027347542 0.027585004 0.02816472 0.0262929 -306.38564 0 275600 -306.38564 -306.38564 -1.4816448e-05 -1.5147345e-05 -1.4865343e-05 -1.4436657e-05 -306.38564 0 275700 -306.38564 -306.38564 1.1261921e-07 1.1164295e-08 1.4754278e-07 1.7915055e-07 -306.38564 0 275800 -306.38564 -306.38564 -1.4293314e-08 4.2621615e-09 -4.1049725e-08 -6.0923767e-09 -306.38564 0 275830 -306.38564 -306.38564 -1.1372349e-08 -2.0067678e-08 -1.4353315e-08 3.0394565e-10 -306.38564 0 Loop time of 0.895394 on 1 procs for 723 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 = -306.384687532 -306.385638021 -306.385638021 Force two-norm initial, final = 0.413916 2.93134e-11 Force max component initial, final = 0.381645 2.37663e-11 Final line search alpha, max atom move = 1 2.37663e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78601 | 0.78601 | 0.78601 | 0.0 | 87.78 Neigh | 0.011696 | 0.011696 | 0.011696 | 0.0 | 1.31 Comm | 0.022777 | 0.022777 | 0.022777 | 0.0 | 2.54 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.10 Other | | 0.0739 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 275830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275830 -306.39454 -306.39454 -145.64813 -316.2407 59.721094 -180.4248 -306.39454 0 275900 -306.396 -306.396 -0.56290365 -1.5082142 -1.4925669 1.3120702 -306.396 0 276000 -306.39604 -306.39604 -0.26841335 2.0712005 0.98654486 -3.8629854 -306.39604 0 276100 -306.39605 -306.39605 0.17588649 0.11507965 0.57285452 -0.1602747 -306.39605 0 276200 -306.39605 -306.39605 0.0091122643 -0.072593061 -0.015109667 0.11503952 -306.39605 0 276300 -306.39605 -306.39605 0.015351969 -0.035449071 -0.205594 0.28709898 -306.39605 0 276400 -306.39605 -306.39605 -0.1038558 -0.092633408 -0.065847982 -0.153086 -306.39605 0 276500 -306.39605 -306.39605 0.084672442 0.082476552 0.084147875 0.087392899 -306.39605 0 276600 -306.39605 -306.39605 0.00024301436 3.996357e-05 0.0002873661 0.00040171341 -306.39605 0 276683 -306.39605 -306.39605 -0.0011391057 -0.0017149452 -0.00040000054 -0.0013023712 -306.39605 0 Loop time of 1.07267 on 1 procs for 853 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 = -306.394538578 -306.396047195 -306.396047195 Force two-norm initial, final = 0.45126 2.6246e-06 Force max component initial, final = 0.374371 2.03031e-06 Final line search alpha, max atom move = 1 2.03031e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90334 | 0.90334 | 0.90334 | 0.0 | 84.21 Neigh | 0.026667 | 0.026667 | 0.026667 | 0.0 | 2.49 Comm | 0.028129 | 0.028129 | 0.028129 | 0.0 | 2.62 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.10 Other | | 0.1133 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 276683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276683 -306.41044 -306.41044 -141.7174 -255.02005 69.979997 -240.11215 -306.41044 0 276700 -306.41195 -306.41195 -10.830342 -8.4574253 -13.810983 -10.222616 -306.41195 0 276800 -306.41232 -306.41232 4.3404477 1.1195457 6.2321144 5.6696831 -306.41232 0 276900 -306.41234 -306.41234 0.32026876 -0.18208784 0.71264991 0.43024422 -306.41234 0 277000 -306.41234 -306.41234 0.70424056 1.3233886 0.41847814 0.3708549 -306.41234 0 277100 -306.41234 -306.41234 -0.11570653 -0.11734454 -0.094117522 -0.13565753 -306.41234 0 277200 -306.41234 -306.41234 -0.0024121456 -0.0019900364 -0.0028261968 -0.0024202034 -306.41234 0 277300 -306.41234 -306.41234 -1.3676248e-05 -1.4671514e-05 1.2785626e-06 -2.7635793e-05 -306.41234 0 277400 -306.41234 -306.41234 -2.4026106e-07 1.4558219e-07 9.8017591e-07 -1.8465413e-06 -306.41234 0 277500 -306.41234 -306.41234 -5.0813433e-08 -4.2790264e-08 -7.1558102e-08 -3.8091932e-08 -306.41234 0 277600 -306.41234 -306.41234 -4.7921058e-09 -6.8856777e-09 -3.2381795e-09 -4.2524601e-09 -306.41234 0 277623 -306.41234 -306.41234 -1.8010267e-09 -8.7288906e-10 -3.0704922e-09 -1.4596988e-09 -306.41234 0 Loop time of 1.06587 on 1 procs for 940 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 = -306.41044345 -306.412336503 -306.412336503 Force two-norm initial, final = 0.439386 4.29697e-12 Force max component initial, final = 0.301802 3.63132e-12 Final line search alpha, max atom move = 1 3.63132e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91144 | 0.91144 | 0.91144 | 0.0 | 85.51 Neigh | 0.015041 | 0.015041 | 0.015041 | 0.0 | 1.41 Comm | 0.028646 | 0.028646 | 0.028646 | 0.0 | 2.69 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.10 Other | | 0.1095 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 277623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277623 -306.43117 -306.43117 -111.03654 -156.85143 84.551015 -260.80919 -306.43117 0 277700 -306.43294 -306.43294 -3.35313 -18.158407 -8.3935968 16.492613 -306.43294 0 277800 -306.43301 -306.43301 0.61189534 0.46667262 1.9101919 -0.54117848 -306.43301 0 277900 -306.43301 -306.43301 1.6607846 3.0469125 1.012645 0.9227963 -306.43301 0 278000 -306.43301 -306.43301 0.67024304 0.91730428 0.44834223 0.6450826 -306.43301 0 278100 -306.43301 -306.43301 0.11525756 0.12876468 0.02157018 0.19543781 -306.43301 0 278200 -306.43301 -306.43301 0.081067166 0.014787321 0.048723101 0.17969108 -306.43301 0 278300 -306.43301 -306.43301 0.22248521 0.23824052 0.28817509 0.14104002 -306.43301 0 278371 -306.43301 -306.43301 0.0070169332 0.0046904415 0.0072187739 0.0091415843 -306.43301 0 Loop time of 0.75403 on 1 procs for 748 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 = -306.431173873 -306.433011465 -306.433011465 Force two-norm initial, final = 0.390495 1.64239e-05 Force max component initial, final = 0.308545 1.08167e-05 Final line search alpha, max atom move = 1 1.08167e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63138 | 0.63138 | 0.63138 | 0.0 | 83.73 Neigh | 0.036831 | 0.036831 | 0.036831 | 0.0 | 4.88 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.10 Other | | 0.06282 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 278371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278371 -306.45301 -306.45301 -59.249744 -45.646893 98.304075 -230.40641 -306.45301 0 278400 -306.45404 -306.45404 9.9816146 12.759937 -0.73695272 17.921859 -306.45404 0 278500 -306.45425 -306.45425 -2.0977432 -2.9150651 -1.1945883 -2.1835762 -306.45425 0 278600 -306.45426 -306.45426 -0.65471712 -1.5893329 -0.20236256 -0.17245593 -306.45426 0 278700 -306.45427 -306.45427 -1.1189518 -0.44795173 -1.3453179 -1.5635857 -306.45427 0 278800 -306.45427 -306.45427 -0.26307387 -0.67686936 -0.12112869 0.0087764564 -306.45427 0 278900 -306.45427 -306.45427 -0.073247546 -0.089978218 -0.15476431 0.024999889 -306.45427 0 279000 -306.45427 -306.45427 -0.062752451 -0.057471874 -0.039218607 -0.091566873 -306.45427 0 279100 -306.45427 -306.45427 -0.00075445158 -0.0028880512 0.0033822327 -0.0027575362 -306.45427 0 279200 -306.45427 -306.45427 -2.0854222e-08 -1.3916853e-07 5.5544696e-08 2.1061165e-08 -306.45427 0 279300 -306.45427 -306.45427 -4.1386235e-09 5.9487501e-09 -1.2601536e-08 -5.7630847e-09 -306.45427 0 279367 -306.45427 -306.45427 7.9670774e-10 1.6569023e-09 4.0178376e-10 3.3143719e-10 -306.45427 0 Loop time of 1.11203 on 1 procs for 996 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 = -306.453010894 -306.454266965 -306.454266965 Force two-norm initial, final = 0.314581 3.35597e-12 Force max component initial, final = 0.272492 1.95911e-12 Final line search alpha, max atom move = 1 1.95911e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96379 | 0.96379 | 0.96379 | 0.0 | 86.67 Neigh | 0.027117 | 0.027117 | 0.027117 | 0.0 | 2.44 Comm | 0.026822 | 0.026822 | 0.026822 | 0.0 | 2.41 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.09 Other | | 0.09316 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279367 -306.47049 -306.47049 1.1515602 44.698056 105.87154 -147.11492 -306.47049 0 279400 -306.47089 -306.47089 -4.448912 -4.9161235 -4.9115643 -3.5190483 -306.47089 0 279500 -306.47095 -306.47095 0.42798503 0.20503811 0.57155623 0.50736077 -306.47095 0 279600 -306.47095 -306.47095 -0.57511311 -0.75386802 -0.39455435 -0.57691696 -306.47095 0 279700 -306.47095 -306.47095 -0.27011265 -0.32341009 -0.25415401 -0.23277386 -306.47095 0 279800 -306.47095 -306.47095 0.026052775 0.014091257 -0.019131458 0.083198526 -306.47095 0 279900 -306.47095 -306.47095 0.0022876475 -0.0058636843 0.0051708304 0.0075557965 -306.47095 0 280000 -306.47095 -306.47095 0.00059434693 -0.0031355561 0.011812891 -0.0068942939 -306.47095 0 280100 -306.47095 -306.47095 -1.4620884e-06 -1.394047e-06 -2.1230754e-07 -2.7799107e-06 -306.47095 0 280200 -306.47095 -306.47095 1.0208073e-08 2.5025195e-08 2.9759792e-08 -2.4160769e-08 -306.47095 0 280208 -306.47095 -306.47095 1.4724645e-08 1.1552488e-07 -2.2335685e-07 1.5200591e-07 -306.47095 0 Loop time of 0.847899 on 1 procs for 841 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 = -306.470492926 -306.470952821 -306.470952821 Force two-norm initial, final = 0.22694 3.59878e-10 Force max component initial, final = 0.173948 2.64027e-10 Final line search alpha, max atom move = 1 2.64027e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72932 | 0.72932 | 0.72932 | 0.0 | 86.02 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 1.34 Comm | 0.029352 | 0.029352 | 0.029352 | 0.0 | 3.46 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.11 Other | | 0.07677 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280208 -306.47816 -306.47816 58.49325 91.167179 106.93313 -22.620563 -306.47816 0 280300 -306.4782 -306.4782 1.8225389 3.3187925 -0.40103767 2.5498619 -306.4782 0 280400 -306.4782 -306.4782 -0.24673582 -0.14262844 -0.35921259 -0.23836643 -306.4782 0 280500 -306.4782 -306.4782 -0.41506513 -0.3528729 -0.3551563 -0.53716619 -306.4782 0 280600 -306.4782 -306.4782 -0.00089930264 -0.0049081974 0.01077872 -0.0085684308 -306.4782 0 280700 -306.4782 -306.4782 0.019377164 0.017675401 0.025693871 0.01476222 -306.4782 0 280800 -306.4782 -306.4782 0.0034279779 0.0021511472 0.0037909436 0.0043418429 -306.4782 0 280900 -306.4782 -306.4782 0.00012331192 0.00010883433 0.00017488528 8.621615e-05 -306.4782 0 280968 -306.4782 -306.4782 -2.4671134e-08 5.4678609e-07 -7.9644424e-07 1.7564475e-07 -306.4782 0 Loop time of 0.728985 on 1 procs for 760 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 = -306.478161013 -306.478204321 -306.478204321 Force two-norm initial, final = 0.169034 1.41537e-09 Force max component initial, final = 0.126427 9.41597e-10 Final line search alpha, max atom move = 1 9.41597e-10 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63151 | 0.63151 | 0.63151 | 0.0 | 86.63 Neigh | 0.0088403 | 0.0088403 | 0.0088403 | 0.0 | 1.21 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 2.84 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.10 Other | | 0.06702 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 280968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280968 -306.47317 -306.47317 111.53241 110.05147 103.61593 120.92983 -306.47317 0 281000 -306.47358 -306.47358 -2.7512833 -0.27425837 -5.2031553 -2.7764363 -306.47358 0 281100 -306.47363 -306.47363 -3.2208554 -5.1553591 -0.60390095 -3.903306 -306.47363 0 281200 -306.47363 -306.47363 0.04776537 0.18198213 -0.19142556 0.15273954 -306.47363 0 281300 -306.47363 -306.47363 0.003383298 0.011431907 0.0070798443 -0.0083618568 -306.47363 0 281395 -306.47363 -306.47363 0.00087047477 0.00055981347 0.0012150494 0.0008365614 -306.47363 0 Loop time of 0.424291 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.473169831 -306.473633462 -306.473633462 Force two-norm initial, final = 0.238038 1.90814e-06 Force max component initial, final = 0.142984 1.43687e-06 Final line search alpha, max atom move = 1 1.43687e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36394 | 0.36394 | 0.36394 | 0.0 | 85.78 Neigh | 0.0083184 | 0.0083184 | 0.0083184 | 0.0 | 1.96 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 2.91 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.10 Other | | 0.03917 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 281395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281395 -306.45675 -306.45675 151.64467 108.1493 96.330339 250.45437 -306.45675 0 281400 -306.45777 -306.45777 44.913963 18.349658 11.11584 105.27639 -306.45777 0 281500 -306.45838 -306.45838 -0.48937905 -0.4143302 0.036509286 -1.0903163 -306.45838 0 281600 -306.45839 -306.45839 -0.051671445 -0.07979153 -0.0074122509 -0.067810554 -306.45839 0 281700 -306.45839 -306.45839 -0.098854372 -0.0072037346 -0.24374897 -0.045610417 -306.45839 0 281800 -306.45839 -306.45839 0.00087505896 0.036203244 -0.038642304 0.0050642365 -306.45839 0 281900 -306.45839 -306.45839 -7.7837915e-06 7.8430028e-05 -0.00010892858 7.1471737e-06 -306.45839 0 282000 -306.45839 -306.45839 4.6535647e-07 3.2242252e-07 3.7204022e-07 7.0160666e-07 -306.45839 0 282100 -306.45839 -306.45839 -9.6958953e-10 8.4343004e-09 -1.5860674e-08 4.517605e-09 -306.45839 0 282129 -306.45839 -306.45839 3.4813552e-09 5.1822555e-09 -1.7695235e-10 5.4387625e-09 -306.45839 0 Loop time of 0.776446 on 1 procs for 734 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 = -306.456749172 -306.458392558 -306.458392558 Force two-norm initial, final = 0.363479 9.59625e-12 Force max component initial, final = 0.296192 6.43177e-12 Final line search alpha, max atom move = 1 6.43177e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64133 | 0.64133 | 0.64133 | 0.0 | 82.60 Neigh | 0.044543 | 0.044543 | 0.044543 | 0.0 | 5.74 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.06706 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 95 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282129 -306.4332 -306.4332 171.4459 91.993326 83.886785 338.4576 -306.4332 0 282200 -306.43598 -306.43598 -3.4972318 -3.2053327 -3.8537504 -3.4326124 -306.43598 0 282300 -306.43616 -306.43616 7.3244816 9.1056442 7.4205769 5.4472236 -306.43616 0 282400 -306.43616 -306.43616 0.24296401 -0.0072273755 0.15880001 0.57731941 -306.43616 0 282500 -306.43616 -306.43616 0.0064026172 0.016068989 -0.011907277 0.01504614 -306.43616 0 282600 -306.43616 -306.43616 -0.0017416901 -0.011350668 0.013535446 -0.007409848 -306.43616 0 282700 -306.43616 -306.43616 -1.4397324e-05 0.00061879205 -0.00027374579 -0.00038823823 -306.43616 0 282800 -306.43616 -306.43616 -2.8943045e-08 -5.0270766e-07 2.7793601e-07 1.3794251e-07 -306.43616 0 282900 -306.43616 -306.43616 1.1641686e-09 -4.8657155e-09 9.7298302e-09 -1.371609e-09 -306.43616 0 283000 -306.43616 -306.43616 2.7724506e-08 3.6563366e-08 2.572281e-08 2.0887341e-08 -306.43616 0 283024 -306.43616 -306.43616 5.5389508e-09 -3.6896188e-09 3.6465697e-09 1.6659902e-08 -306.43616 0 Loop time of 0.91548 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 = -306.433197901 -306.436160297 -306.436160297 Force two-norm initial, final = 0.458612 2.41023e-11 Force max component initial, final = 0.400391 1.97067e-11 Final line search alpha, max atom move = 1 1.97067e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77998 | 0.77998 | 0.77998 | 0.0 | 85.20 Neigh | 0.026515 | 0.026515 | 0.026515 | 0.0 | 2.90 Comm | 0.026721 | 0.026721 | 0.026721 | 0.0 | 2.92 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.10 Other | | 0.08115 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 62 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283024 -306.40735 -306.40735 169.89661 68.30795 65.45699 375.9249 -306.40735 0 283100 -306.41102 -306.41102 3.7727095 0.97865092 9.2698389 1.0696386 -306.41102 0 283200 -306.41115 -306.41115 3.8098057 3.8759977 3.3622823 4.1911372 -306.41115 0 283300 -306.41115 -306.41115 -0.031518301 -0.17720804 -0.48102035 0.56367349 -306.41115 0 283400 -306.41115 -306.41115 -0.00033870471 -9.8589555e-05 -0.00054937943 -0.00036814515 -306.41115 0 283500 -306.41115 -306.41115 -1.0233177e-08 5.4966199e-08 -2.5224229e-07 1.6657655e-07 -306.41115 0 283600 -306.41115 -306.41115 -1.9459237e-09 -2.7616491e-09 -3.7880918e-09 7.1196989e-10 -306.41115 0 283650 -306.41115 -306.41115 3.1530203e-09 3.146061e-09 3.2272655e-09 3.0857343e-09 -306.41115 0 Loop time of 0.664664 on 1 procs for 626 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.407348428 -306.411146839 -306.411146839 Force two-norm initial, final = 0.499081 8.79739e-12 Force max component initial, final = 0.444878 3.82061e-12 Final line search alpha, max atom move = 1 3.82061e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54427 | 0.54427 | 0.54427 | 0.0 | 81.89 Neigh | 0.042559 | 0.042559 | 0.042559 | 0.0 | 6.40 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 3.03 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.10 Other | | 0.05692 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283650 -306.38266 -306.38266 153.99128 44.206384 43.598713 374.16874 -306.38266 0 283700 -306.38649 -306.38649 12.184653 27.789029 1.2940473 7.4708834 -306.38649 0 283800 -306.38663 -306.38663 -1.735928 0.34771419 -5.1291586 -0.42633966 -306.38663 0 283900 -306.38664 -306.38664 0.39947662 0.21634552 0.34193456 0.64014977 -306.38664 0 284000 -306.38664 -306.38664 -0.0053680942 0.074921468 -0.12085768 0.029831931 -306.38664 0 284100 -306.38664 -306.38664 0.00024032875 0.0006834875 -0.00050192606 0.0005394248 -306.38664 0 284200 -306.38664 -306.38664 9.6734377e-05 8.8117431e-05 9.8242462e-05 0.00010384324 -306.38664 0 284300 -306.38664 -306.38664 3.3412057e-07 2.2829146e-06 -7.5957771e-07 -5.2097515e-07 -306.38664 0 284400 -306.38664 -306.38664 1.1151006e-07 7.2659454e-08 1.1402675e-07 1.4784397e-07 -306.38664 0 284435 -306.38664 -306.38664 1.8094316e-11 7.9753364e-10 1.639369e-09 -2.3826197e-09 -306.38664 0 Loop time of 1.46864 on 1 procs for 785 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.382656982 -306.38663589 -306.38663589 Force two-norm initial, final = 0.494794 1.42479e-11 Force max component initial, final = 0.442964 3.21013e-12 Final line search alpha, max atom move = 1 3.21013e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 82.79 Neigh | 0.068269 | 0.068269 | 0.068269 | 0.0 | 4.65 Comm | 0.058431 | 0.058431 | 0.058431 | 0.0 | 3.98 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.125 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 284435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284435 -306.36093 -306.36093 135.63819 29.138158 22.897303 354.87912 -306.36093 0 284500 -306.36453 -306.36453 -0.56810187 -1.0234167 -1.6933698 1.0124809 -306.36453 0 284600 -306.36464 -306.36464 -0.13565358 -0.71015004 -0.45055678 0.75374608 -306.36464 0 284700 -306.36464 -306.36464 -0.40769442 -1.0349488 -0.25190522 0.063770782 -306.36464 0 284800 -306.36464 -306.36464 0.009428761 -0.050771806 0.052437824 0.026620265 -306.36464 0 284900 -306.36464 -306.36464 -0.015894541 -0.016055456 -0.013585403 -0.018042763 -306.36464 0 284903 -306.36464 -306.36464 0.0080992731 0.011327899 0.0062161095 0.0067538109 -306.36464 0 Loop time of 0.426013 on 1 procs for 468 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.360929414 -306.364637694 -306.364637694 Force two-norm initial, final = 0.470196 2.84636e-05 Force max component initial, final = 0.420271 1.34204e-05 Final line search alpha, max atom move = 1 1.34204e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33991 | 0.33991 | 0.33991 | 0.0 | 79.79 Neigh | 0.038163 | 0.038163 | 0.038163 | 0.0 | 8.96 Comm | 0.013356 | 0.013356 | 0.013356 | 0.0 | 3.14 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.09 Other | | 0.03409 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 95 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284903 -306.34283 -306.34283 129.47389 44.643556 4.6628907 339.11522 -306.34283 0 285000 -306.3461 -306.3461 -17.983815 -7.4756907 -28.714025 -17.761729 -306.3461 0 285100 -306.34611 -306.34611 0.0096681418 0.088151337 -0.069924095 0.010777184 -306.34611 0 285200 -306.34611 -306.34611 -0.001132351 0.02823742 -0.0094035121 -0.022230961 -306.34611 0 285242 -306.34611 -306.34611 -0.0078618724 -0.010078319 -0.00045579546 -0.013051502 -306.34611 0 Loop time of 0.318224 on 1 procs for 339 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 = -306.342831199 -306.346110213 -306.346110213 Force two-norm initial, final = 0.450538 1.9713e-05 Force max component initial, final = 0.401723 1.54598e-05 Final line search alpha, max atom move = 1 1.54598e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2574 | 0.2574 | 0.2574 | 0.0 | 80.89 Neigh | 0.024628 | 0.024628 | 0.024628 | 0.0 | 7.74 Comm | 0.0098119 | 0.0098119 | 0.0098119 | 0.0 | 3.08 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.10 Other | | 0.02601 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285242 -306.32835 -306.32835 136.76359 86.85934 -10.926315 334.35775 -306.32835 0 285300 -306.33111 -306.33111 8.0412005 30.418999 -15.390634 9.095237 -306.33111 0 285400 -306.33118 -306.33118 0.25248173 0.33992768 -0.11767665 0.53519417 -306.33118 0 285500 -306.33118 -306.33118 -0.12242594 -0.087109056 -0.16305182 -0.11711694 -306.33118 0 285600 -306.33118 -306.33118 -0.0074586419 0.0013324131 0.03231977 -0.056028108 -306.33118 0 285700 -306.33118 -306.33118 -0.0072451669 -0.0064016786 -0.0084994967 -0.0068343254 -306.33118 0 285800 -306.33118 -306.33118 -0.00060658495 -0.0010395087 0.00079519131 -0.0015754375 -306.33118 0 285818 -306.33118 -306.33118 -0.00011982984 -0.00016212299 -4.9637448e-05 -0.00014772908 -306.33118 0 Loop time of 0.51477 on 1 procs for 576 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.328350572 -306.331179437 -306.331179437 Force two-norm initial, final = 0.448451 3.93511e-07 Force max component initial, final = 0.396199 1.92155e-07 Final line search alpha, max atom move = 1 1.92155e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42676 | 0.42676 | 0.42676 | 0.0 | 82.90 Neigh | 0.029017 | 0.029017 | 0.029017 | 0.0 | 5.64 Comm | 0.015777 | 0.015777 | 0.015777 | 0.0 | 3.06 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.04258 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 285818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285818 -306.3172 -306.3172 143.48049 125.8403 -24.311429 328.9126 -306.3172 0 285900 -306.3195 -306.3195 -1.0352684 4.8767254 -2.504459 -5.4780718 -306.3195 0 286000 -306.31953 -306.31953 0.69409048 1.0921605 0.30635582 0.68375508 -306.31953 0 286100 -306.31953 -306.31953 0.56589282 0.53848133 1.019721 0.13947615 -306.31953 0 286200 -306.31953 -306.31953 0.0070433678 -0.0029669809 -0.0051653981 0.029262482 -306.31953 0 286300 -306.31953 -306.31953 0.0071192752 -0.00031258412 0.0036333134 0.018037096 -306.31953 0 286400 -306.31953 -306.31953 0.019470068 0.0182715 0.037422009 0.0027166936 -306.31953 0 286500 -306.31953 -306.31953 0.000648993 -0.002311065 0.0071219805 -0.0028639365 -306.31953 0 286600 -306.31953 -306.31953 4.9365088e-05 8.1418903e-05 0.00013171271 -6.5036346e-05 -306.31953 0 286700 -306.31953 -306.31953 -2.4306449e-08 -2.4995706e-08 -2.3459549e-08 -2.4464091e-08 -306.31953 0 286800 -306.31953 -306.31953 -4.270504e-08 -3.0051493e-08 -3.5847106e-08 -6.221652e-08 -306.31953 0 286834 -306.31953 -306.31953 -1.4197743e-08 3.1776811e-09 -9.048781e-09 -3.6722131e-08 -306.31953 0 Loop time of 1.08247 on 1 procs for 1016 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 = -306.317197723 -306.319529679 -306.319529679 Force two-norm initial, final = 0.449226 4.69614e-11 Force max component initial, final = 0.389855 4.35246e-11 Final line search alpha, max atom move = 1 4.35246e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91104 | 0.91104 | 0.91104 | 0.0 | 84.16 Neigh | 0.031716 | 0.031716 | 0.031716 | 0.0 | 2.93 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 2.45 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.112 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 286834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286834 -306.3089 -306.3089 144.6964 149.8577 -33.951732 318.18322 -306.3089 0 286900 -306.31069 -306.31069 2.6872856 5.2152223 -6.3666359 9.2132703 -306.31069 0 287000 -306.31073 -306.31073 0.21599438 -0.13981966 0.15590263 0.63190016 -306.31073 0 287100 -306.31073 -306.31073 -0.0062444477 -0.00042679953 -0.02237042 0.0040638767 -306.31073 0 287200 -306.31073 -306.31073 0.012593763 0.011036643 0.025166481 0.0015781657 -306.31073 0 287300 -306.31073 -306.31073 -0.0040176385 -0.011375409 -0.017613453 0.016935947 -306.31073 0 287400 -306.31073 -306.31073 0.029051268 0.048369825 0.048976535 -0.010192557 -306.31073 0 287472 -306.31073 -306.31073 -0.00010011524 -0.0014700722 -0.0020235441 0.0031932705 -306.31073 0 Loop time of 0.57891 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308903457 -306.310727392 -306.310727392 Force two-norm initial, final = 0.44189 7.88014e-06 Force max component initial, final = 0.377243 3.78589e-06 Final line search alpha, max atom move = 1 3.78589e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49427 | 0.49427 | 0.49427 | 0.0 | 85.38 Neigh | 0.017278 | 0.017278 | 0.017278 | 0.0 | 2.98 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 2.85 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.10 Other | | 0.0502 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 287472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287472 -306.30318 -306.30318 139.24116 156.69899 -37.377158 298.40165 -306.30318 0 287500 -306.30435 -306.30435 5.6538412 6.0203609 3.8361011 7.1050615 -306.30435 0 287600 -306.30451 -306.30451 0.79654051 7.9966359 -0.44050788 -5.1665065 -306.30451 0 287700 -306.30451 -306.30451 0.1281819 0.3472375 -0.031799784 0.069107989 -306.30451 0 287800 -306.30451 -306.30451 0.3118004 0.95829804 0.33785821 -0.36075505 -306.30451 0 287900 -306.30451 -306.30451 -0.0042500426 -0.0017932127 -0.001449858 -0.0095070572 -306.30451 0 288000 -306.30451 -306.30451 0.00026869559 -0.00010567059 0.0011315317 -0.0002197743 -306.30451 0 288100 -306.30451 -306.30451 3.2920355e-07 1.4560825e-06 -5.3747224e-08 -4.1472461e-07 -306.30451 0 288200 -306.30451 -306.30451 3.8397323e-08 4.7245804e-08 5.7571047e-08 1.037512e-08 -306.30451 0 288264 -306.30451 -306.30451 1.5326234e-09 3.7968863e-09 -5.865244e-09 6.6662279e-09 -306.30451 0 Loop time of 1.05372 on 1 procs for 792 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 = -306.30318252 -306.304513436 -306.304513436 Force two-norm initial, final = 0.418341 1.96608e-11 Force max component initial, final = 0.353884 7.90554e-12 Final line search alpha, max atom move = 1 7.90554e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91565 | 0.91565 | 0.91565 | 0.0 | 86.90 Neigh | 0.026313 | 0.026313 | 0.026313 | 0.0 | 2.50 Comm | 0.023566 | 0.023566 | 0.023566 | 0.0 | 2.24 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.08 Other | | 0.08717 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 288264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288264 -306.29984 -306.29984 120.62548 141.8927 -35.401815 255.38556 -306.29984 0 288300 -306.30062 -306.30062 -0.68377389 -1.4115405 0.85031953 -1.4901007 -306.30062 0 288400 -306.30068 -306.30068 1.9524995 1.8895852 2.4704254 1.497488 -306.30068 0 288500 -306.30068 -306.30068 0.25742794 0.27921256 0.23348638 0.25958489 -306.30068 0 288600 -306.30068 -306.30068 0.026747979 0.03754515 0.036768421 0.005930367 -306.30068 0 288625 -306.30068 -306.30068 0.045604238 0.038574719 0.02990209 0.068335903 -306.30068 0 Loop time of 0.352835 on 1 procs for 361 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299839792 -306.300678423 -306.300678423 Force two-norm initial, final = 0.359919 0.000100084 Force max component initial, final = 0.302946 8.10607e-05 Final line search alpha, max atom move = 1 8.10607e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29305 | 0.29305 | 0.29305 | 0.0 | 83.06 Neigh | 0.017155 | 0.017155 | 0.017155 | 0.0 | 4.86 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 3.12 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.10 Other | | 0.03116 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 288625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288625 -306.29833 -306.29833 94.503573 116.34499 -30.243187 197.40892 -306.29833 0 288700 -306.29875 -306.29875 4.3683569 -0.93685149 7.6630995 6.3788226 -306.29875 0 288800 -306.29877 -306.29877 -1.1903842 -1.3611727 -0.84400772 -1.3659721 -306.29877 0 288900 -306.29877 -306.29877 -0.12129755 0.096259087 -0.38272288 -0.077428852 -306.29877 0 289000 -306.29877 -306.29877 -0.16765473 -0.17246609 -0.18238941 -0.14810868 -306.29877 0 289100 -306.29877 -306.29877 -0.0013815711 0.00026949918 -0.0022011092 -0.0022131032 -306.29877 0 289200 -306.29877 -306.29877 -3.6543433e-05 -3.5175935e-05 -3.9363071e-05 -3.5091293e-05 -306.29877 0 289300 -306.29877 -306.29877 -1.318906e-07 -1.1621911e-07 -1.5674094e-07 -1.2271175e-07 -306.29877 0 289376 -306.29877 -306.29877 -8.6957583e-09 -4.2434081e-09 -1.2050122e-08 -9.7937446e-09 -306.29877 0 Loop time of 0.987058 on 1 procs for 751 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298334625 -306.298766519 -306.298766519 Force two-norm initial, final = 0.280597 2.45335e-11 Force max component initial, final = 0.234221 1.43014e-11 Final line search alpha, max atom move = 1 1.43014e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83977 | 0.83977 | 0.83977 | 0.0 | 85.08 Neigh | 0.025095 | 0.025095 | 0.025095 | 0.0 | 2.54 Comm | 0.038957 | 0.038957 | 0.038957 | 0.0 | 3.95 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.09 Other | | 0.08224 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 289376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289376 -306.29777 -306.29777 62.956351 81.021259 -25.112493 132.96029 -306.29777 0 289400 -306.29789 -306.29789 17.322026 36.204736 25.465797 -9.7044566 -306.29789 0 289500 -306.29792 -306.29792 -1.0212815 -1.7260701 -1.3696601 0.031885844 -306.29792 0 289600 -306.29792 -306.29792 -0.0025078992 -0.020866904 0.06936769 -0.056024483 -306.29792 0 289700 -306.29792 -306.29792 -0.0039065859 0.015324504 -0.08138194 0.054337679 -306.29792 0 289800 -306.29792 -306.29792 -0.0039475971 -0.0034091677 -0.0049460226 -0.0034876009 -306.29792 0 289900 -306.29792 -306.29792 -0.0001154875 0.00046817156 0.00013447591 -0.00094910998 -306.29792 0 290000 -306.29792 -306.29792 -1.9921133e-06 -2.4070395e-07 2.5491453e-06 -8.2847811e-06 -306.29792 0 290100 -306.29792 -306.29792 -1.9370726e-06 -2.6837754e-06 -1.8821941e-06 -1.2452485e-06 -306.29792 0 290183 -306.29792 -306.29792 4.3921922e-08 5.5331654e-08 3.5149501e-08 4.1284609e-08 -306.29792 0 Loop time of 0.778726 on 1 procs for 807 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 = -306.297767361 -306.297924726 -306.297924726 Force two-norm initial, final = 0.189853 9.69956e-11 Force max component initial, final = 0.15778 6.56619e-11 Final line search alpha, max atom move = 1 6.56619e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66528 | 0.66528 | 0.66528 | 0.0 | 85.43 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 3.10 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 2.80 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.06658 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 290183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290183 -306.29746 -306.29746 28.321338 40.131662 -17.894082 62.726434 -306.29746 0 290200 -306.29748 -306.29748 17.410739 16.25055 12.947328 23.034339 -306.29748 0 290300 -306.29748 -306.29748 0.0060864819 0.11649996 -0.025691607 -0.072548907 -306.29748 0 290400 -306.29748 -306.29748 0.0040520194 -0.0073582116 0.00031141044 0.019202859 -306.29748 0 290500 -306.29748 -306.29748 -4.7855935e-05 3.3300991e-05 0.00010176404 -0.00027863284 -306.29748 0 290600 -306.29748 -306.29748 -2.3951136e-08 4.8077362e-08 -5.094073e-07 3.8947653e-07 -306.29748 0 290629 -306.29748 -306.29748 -5.4737009e-07 -6.1557532e-07 -4.9681759e-07 -5.2971737e-07 -306.29748 0 Loop time of 0.413463 on 1 procs for 446 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297457252 -306.297482675 -306.297482675 Force two-norm initial, final = 0.0914377 1.24063e-09 Force max component initial, final = 0.0744433 7.30563e-10 Final line search alpha, max atom move = 1 7.30563e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35712 | 0.35712 | 0.35712 | 0.0 | 86.37 Neigh | 0.006037 | 0.006037 | 0.006037 | 0.0 | 1.46 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 2.87 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.03787 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 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 : 290629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290629 -306.2974 -306.2974 -9.8391099 -4.1894108 -10.40088 -14.927039 -306.2974 0 290700 -306.29745 -306.29745 0.13726548 0.19754087 0.059287005 0.15496856 -306.29745 0 290800 -306.29745 -306.29745 -0.11169165 0.27008395 -0.52917153 -0.075987365 -306.29745 0 290900 -306.29745 -306.29745 -0.010356623 0.0060293352 0.006832037 -0.043931241 -306.29745 0 291000 -306.29745 -306.29745 -0.0013917356 -0.001566541 -0.0012762308 -0.0013324351 -306.29745 0 291100 -306.29745 -306.29745 4.7782143e-06 4.9180749e-06 4.9245481e-06 4.4920199e-06 -306.29745 0 291159 -306.29745 -306.29745 -1.9233352e-07 -4.1814831e-07 1.4887835e-07 -3.0773059e-07 -306.29745 0 Loop time of 0.70827 on 1 procs for 530 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 = -306.297402055 -306.297451955 -306.297451955 Force two-norm initial, final = 0.0344945 6.49945e-10 Force max component initial, final = 0.0177161 4.96266e-10 Final line search alpha, max atom move = 1 4.96266e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62867 | 0.62867 | 0.62867 | 0.0 | 88.76 Neigh | 0.0047631 | 0.0047631 | 0.0047631 | 0.0 | 0.67 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 2.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.08 Other | | 0.05927 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 291159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291159 -306.29827 -306.29827 -52.36837 -51.036711 -4.6745137 -101.39389 -306.29827 0 291200 -306.29852 -306.29852 0.41003382 -1.1991289 0.95094331 1.4782871 -306.29852 0 291300 -306.29853 -306.29853 0.92561987 0.43812613 0.80209613 1.5366373 -306.29853 0 291400 -306.29853 -306.29853 0.46964637 0.55854712 0.65101593 0.19937605 -306.29853 0 291500 -306.29853 -306.29853 0.27770983 0.39859062 0.092005852 0.34253302 -306.29853 0 291600 -306.29853 -306.29853 -0.014619563 -0.006073329 -0.011601054 -0.026184305 -306.29853 0 291700 -306.29853 -306.29853 -0.0090116956 -0.0085006255 -0.022285472 0.0037510112 -306.29853 0 291800 -306.29853 -306.29853 4.1313264e-06 0.00043327234 -0.00010600935 -0.00031486901 -306.29853 0 291900 -306.29853 -306.29853 -3.1407865e-08 -9.8024691e-08 -3.2083854e-07 3.2463964e-07 -306.29853 0 292000 -306.29853 -306.29853 -1.419747e-09 3.2613727e-09 -4.2637931e-09 -3.2568206e-09 -306.29853 0 292051 -306.29853 -306.29853 1.2033952e-08 1.6343812e-08 8.5350942e-09 1.1222951e-08 -306.29853 0 Loop time of 0.846922 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298266953 -306.298532023 -306.298532023 Force two-norm initial, final = 0.144936 2.74802e-11 Force max component initial, final = 0.120336 1.93959e-11 Final line search alpha, max atom move = 1 1.93959e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7346 | 0.7346 | 0.7346 | 0.0 | 86.74 Neigh | 0.0074813 | 0.0074813 | 0.0074813 | 0.0 | 0.88 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 2.94 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.07886 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 292051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292051 -306.3009 -306.3009 -96.571763 -97.529021 0.8446248 -193.03089 -306.3009 0 292100 -306.30157 -306.30157 5.2244435 0.4576452 0.82423406 14.391451 -306.30157 0 292200 -306.30161 -306.30161 1.1241607 1.1177788 1.0521741 1.2025293 -306.30161 0 292300 -306.30161 -306.30161 0.10848114 0.12640157 0.1139944 0.085047451 -306.30161 0 292400 -306.30161 -306.30161 -0.0005909948 0.05101988 0.028456601 -0.081249465 -306.30161 0 292500 -306.30161 -306.30161 0.0027191825 0.0024516825 0.0027617764 0.0029440887 -306.30161 0 292600 -306.30161 -306.30161 3.493863e-07 -1.1197193e-06 -4.5333472e-08 2.2132116e-06 -306.30161 0 292700 -306.30161 -306.30161 7.3635162e-08 9.3377887e-08 8.0656897e-08 4.6870702e-08 -306.30161 0 292800 -306.30161 -306.30161 -1.4147142e-09 -4.7959718e-10 -3.1875089e-09 -5.7703661e-10 -306.30161 0 292853 -306.30161 -306.30161 -4.7299819e-09 -1.58708e-09 -1.3863866e-08 1.2609999e-09 -306.30161 0 Loop time of 1.37117 on 1 procs for 802 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 = -306.300904725 -306.301608625 -306.301608625 Force two-norm initial, final = 0.269013 1.67487e-11 Force max component initial, final = 0.229067 1.64475e-11 Final line search alpha, max atom move = 1 1.64475e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 87.10 Neigh | 0.015322 | 0.015322 | 0.015322 | 0.0 | 1.12 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 2.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.1227 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 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 : 292853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292853 -306.30606 -306.30606 -136.39727 -134.76897 5.5857385 -280.00857 -306.30606 0 292900 -306.30734 -306.30734 -59.140789 -46.652294 -72.411498 -58.358575 -306.30734 0 293000 -306.3074 -306.3074 0.06149705 0.023943055 0.20980455 -0.049256454 -306.3074 0 293100 -306.30741 -306.30741 -0.11837686 -0.18223088 -0.12644128 -0.046458413 -306.30741 0 293200 -306.30741 -306.30741 0.0090011123 0.0085187872 0.0084302879 0.010054262 -306.30741 0 293300 -306.30741 -306.30741 -1.8919724e-06 -2.4055026e-06 -2.7728557e-06 -4.9755893e-07 -306.30741 0 293400 -306.30741 -306.30741 8.8433372e-09 1.5478379e-09 1.1673347e-08 1.3308827e-08 -306.30741 0 293500 -306.30741 -306.30741 -6.5059869e-09 -3.2540623e-09 -2.5720111e-09 -1.3691887e-08 -306.30741 0 293558 -306.30741 -306.30741 -1.2680444e-09 -4.1798026e-10 -2.8072528e-09 -5.7890022e-10 -306.30741 0 Loop time of 0.672521 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306057188 -306.307405116 -306.307405116 Force two-norm initial, final = 0.384122 3.61159e-12 Force max component initial, final = 0.332219 3.32936e-12 Final line search alpha, max atom move = 1 3.32936e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57124 | 0.57124 | 0.57124 | 0.0 | 84.94 Neigh | 0.018789 | 0.018789 | 0.018789 | 0.0 | 2.79 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 2.99 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Other | | 0.0614 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 293558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293558 -306.31479 -306.31479 -168.11223 -152.96848 6.871626 -358.23984 -306.31479 0 293600 -306.31683 -306.31683 19.607661 33.060903 3.3006961 22.461383 -306.31683 0 293700 -306.31694 -306.31694 -2.7192766 -6.1056407 4.9658577 -7.0180469 -306.31694 0 293800 -306.31694 -306.31694 -0.87539605 -1.8652389 -0.41236896 -0.34858027 -306.31694 0 293900 -306.31694 -306.31694 -0.14131034 -0.30414851 -0.047411379 -0.072371121 -306.31694 0 294000 -306.31694 -306.31694 0.030984166 0.002019619 -0.041642476 0.13257535 -306.31694 0 294100 -306.31694 -306.31694 0.049444758 0.097169639 -0.063092984 0.11425762 -306.31694 0 294200 -306.31694 -306.31694 0.090291613 0.10033478 0.084119116 0.086420941 -306.31694 0 294300 -306.31694 -306.31694 -0.026628793 -0.027685223 -0.023309667 -0.028891489 -306.31694 0 294400 -306.31694 -306.31694 -0.00023472278 -0.00024375586 -0.00021054313 -0.00024986934 -306.31694 0 294500 -306.31694 -306.31694 -8.1345584e-06 -7.2745296e-06 -3.8574741e-06 -1.3271671e-05 -306.31694 0 294600 -306.31694 -306.31694 4.2728582e-08 5.3445682e-08 -6.8970446e-08 1.4371051e-07 -306.31694 0 294700 -306.31694 -306.31694 1.1475598e-08 8.7154124e-09 2.587577e-08 -1.6438947e-10 -306.31694 0 294800 -306.31694 -306.31694 -1.9656977e-09 -1.0358827e-09 -3.9899011e-09 -8.7130925e-10 -306.31694 0 294831 -306.31694 -306.31694 4.8656741e-09 3.8403208e-09 4.9440694e-09 5.812632e-09 -306.31694 0 Loop time of 1.32133 on 1 procs for 1273 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 = -306.314789183 -306.316944958 -306.316944958 Force two-norm initial, final = 0.480974 1.06544e-11 Force max component initial, final = 0.424923 6.89494e-12 Final line search alpha, max atom move = 1 6.89494e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 85.81 Neigh | 0.025285 | 0.025285 | 0.025285 | 0.0 | 1.91 Comm | 0.035713 | 0.035713 | 0.035713 | 0.0 | 2.70 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.09 Other | | 0.1249 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 294831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294831 -306.32873 -306.32873 -194.12836 -150.86662 1.1751031 -432.69358 -306.32873 0 294900 -306.33175 -306.33175 19.881247 31.261846 6.3816145 22.000281 -306.33175 0 295000 -306.33184 -306.33184 3.4272655 3.5579057 7.2939025 -0.5700115 -306.33184 0 295100 -306.33184 -306.33184 2.9708064 2.1030929 0.70885909 6.1004671 -306.33184 0 295200 -306.33185 -306.33185 3.7715007 -1.2365036 8.5071955 4.0438103 -306.33185 0 295300 -306.33185 -306.33185 0.033829726 0.067473563 0.085515748 -0.051500134 -306.33185 0 295400 -306.33185 -306.33185 0.044772878 -0.040694658 0.065960447 0.10905284 -306.33185 0 295500 -306.33185 -306.33185 0.032462652 0.064901449 0.038165074 -0.0056785673 -306.33185 0 295600 -306.33185 -306.33185 0.00019040689 0.00071781404 -8.0763746e-05 -6.5829638e-05 -306.33185 0 295700 -306.33185 -306.33185 1.3523939e-05 2.214796e-05 1.7526561e-05 8.9729685e-07 -306.33185 0 295800 -306.33185 -306.33185 1.7690702e-08 3.2343498e-07 6.2264251e-08 -3.3262713e-07 -306.33185 0 295900 -306.33185 -306.33185 1.6682641e-08 1.8070253e-08 2.3007809e-08 8.9698624e-09 -306.33185 0 295946 -306.33185 -306.33185 7.6418923e-09 -1.3229834e-08 7.8653081e-08 -4.249757e-08 -306.33185 0 Loop time of 1.13111 on 1 procs for 1115 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 = -306.328730529 -306.33185245 -306.33185245 Force two-norm initial, final = 0.565902 1.11995e-10 Force max component initial, final = 0.513064 9.32086e-11 Final line search alpha, max atom move = 1 9.32086e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97512 | 0.97512 | 0.97512 | 0.0 | 86.21 Neigh | 0.028464 | 0.028464 | 0.028464 | 0.0 | 2.52 Comm | 0.030835 | 0.030835 | 0.030835 | 0.0 | 2.73 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.10 Other | | 0.09538 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 295946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295946 -306.35005 -306.35005 -215.82063 -129.97244 -12.424078 -505.06539 -306.35005 0 296000 -306.35412 -306.35412 -24.785217 -37.71338 0.69145286 -37.333725 -306.35412 0 296100 -306.35426 -306.35426 -2.206085 -1.249152 -1.7550518 -3.6140511 -306.35426 0 296200 -306.35427 -306.35427 0.50037185 0.87813044 0.14657745 0.47640766 -306.35427 0 296300 -306.35427 -306.35427 -0.09330906 0.16093975 0.044808802 -0.48567573 -306.35427 0 296400 -306.35427 -306.35427 -0.033371095 -0.38629391 0.027829792 0.25835083 -306.35427 0 296500 -306.35427 -306.35427 0.0027063939 0.0013433507 0.006669481 0.00010634994 -306.35427 0 296600 -306.35427 -306.35427 -1.4474262e-05 -2.2019381e-05 -1.3045966e-05 -8.357439e-06 -306.35427 0 296700 -306.35427 -306.35427 -9.6047915e-06 -1.009107e-05 -1.0028283e-05 -8.6950216e-06 -306.35427 0 296800 -306.35427 -306.35427 -4.0279754e-09 -2.7741983e-08 6.7157514e-09 8.9423058e-09 -306.35427 0 296806 -306.35427 -306.35427 -1.4685229e-08 4.1486871e-09 -3.1749182e-09 -4.5029454e-08 -306.35427 0 Loop time of 0.823084 on 1 procs for 860 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 = -306.35005367 -306.354270925 -306.354270925 Force two-norm initial, final = 0.644375 5.45424e-11 Force max component initial, final = 0.598643 5.33802e-11 Final line search alpha, max atom move = 1 5.33802e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69829 | 0.69829 | 0.69829 | 0.0 | 84.84 Neigh | 0.024931 | 0.024931 | 0.024931 | 0.0 | 3.03 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.95 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.10 Other | | 0.07455 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 296806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296806 -306.38095 -306.38095 -236.34625 -102.87832 -32.859008 -573.30143 -306.38095 0 296900 -306.38614 -306.38614 4.5911818 -7.503114 6.3101676 14.966492 -306.38614 0 297000 -306.38629 -306.38629 -4.4887494 -1.3505702 -9.9807568 -2.1349211 -306.38629 0 297100 -306.38629 -306.38629 0.48434951 0.82007045 0.78495576 -0.15197768 -306.38629 0 297200 -306.38629 -306.38629 -0.015359493 -0.26371968 -0.065085887 0.28272709 -306.38629 0 297300 -306.38629 -306.38629 -0.057337835 -0.17178496 0.0020158277 -0.0022443725 -306.38629 0 297400 -306.38629 -306.38629 -0.31753857 -0.35783189 -0.25838532 -0.33639849 -306.38629 0 297500 -306.38629 -306.38629 -0.13990533 -0.1549345 -0.11485012 -0.14993136 -306.38629 0 297600 -306.38629 -306.38629 -0.0075524427 -0.0063505655 -0.0089016545 -0.007405108 -306.38629 0 297700 -306.38629 -306.38629 -2.4049479e-05 -1.6362722e-05 -3.3838264e-05 -2.1947453e-05 -306.38629 0 297800 -306.38629 -306.38629 -1.3715449e-06 -2.0231578e-05 2.2028244e-05 -5.9113008e-06 -306.38629 0 297900 -306.38629 -306.38629 -3.413378e-07 -1.1045095e-06 -1.1421193e-06 1.2226154e-06 -306.38629 0 298000 -306.38629 -306.38629 1.3759289e-09 1.9034962e-11 2.4472393e-09 1.6615124e-09 -306.38629 0 298100 -306.38629 -306.38629 -1.0553722e-08 -1.4603605e-08 6.0726241e-10 -1.7664824e-08 -306.38629 0 298105 -306.38629 -306.38629 1.1303914e-08 1.6373277e-08 -2.0932454e-09 1.9631711e-08 -306.38629 0 Loop time of 1.37264 on 1 procs for 1299 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 = -306.380950182 -306.386288339 -306.386288339 Force two-norm initial, final = 0.72012 3.08323e-11 Force max component initial, final = 0.679221 2.32635e-11 Final line search alpha, max atom move = 1 2.32635e-11 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 85.36 Neigh | 0.044151 | 0.044151 | 0.044151 | 0.0 | 3.22 Comm | 0.039369 | 0.039369 | 0.039369 | 0.0 | 2.87 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.10 Other | | 0.1158 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 298105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298105 -306.42252 -306.42252 -258.03024 -91.023432 -56.319809 -626.74747 -306.42252 0 298200 -306.4286 -306.4286 -34.750067 16.817214 -86.169173 -34.898241 -306.4286 0 298300 -306.4287 -306.4287 1.5301583 1.565854 1.5434128 1.481208 -306.4287 0 298400 -306.4287 -306.4287 -0.97265091 -0.90214977 -0.96743538 -1.0483676 -306.4287 0 298500 -306.4287 -306.4287 0.0003716776 0.0012929781 0.0044992152 -0.0046771605 -306.4287 0 298600 -306.4287 -306.4287 9.5867309e-05 0.00032256302 -7.2242968e-05 3.728187e-05 -306.4287 0 298700 -306.4287 -306.4287 1.8343647e-06 -1.2295453e-05 -3.3384875e-07 1.8132396e-05 -306.4287 0 298800 -306.4287 -306.4287 9.4021072e-09 -2.0568721e-07 -1.1931266e-08 2.458248e-07 -306.4287 0 298900 -306.4287 -306.4287 -3.3687414e-09 -1.1343091e-08 -5.1929491e-09 6.4298154e-09 -306.4287 0 298922 -306.4287 -306.4287 -1.2113421e-09 2.5179154e-09 -2.2204381e-09 -3.9315036e-09 -306.4287 0 Loop time of 0.765591 on 1 procs for 817 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 = -306.422516596 -306.42870113 -306.42870113 Force two-norm initial, final = 0.783873 8.2214e-12 Force max component initial, final = 0.742184 4.65677e-12 Final line search alpha, max atom move = 1 4.65677e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6259 | 0.6259 | 0.6259 | 0.0 | 81.75 Neigh | 0.039671 | 0.039671 | 0.039671 | 0.0 | 5.18 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 2.81 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.07761 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298922 -306.47326 -306.47326 -268.12528 -87.154263 -77.066742 -640.15484 -306.47326 0 299000 -306.47929 -306.47929 -11.625719 8.6003037 -17.974718 -25.502742 -306.47929 0 299100 -306.47949 -306.47949 -1.1167053 -2.3854873 -0.35929066 -0.60533812 -306.47949 0 299200 -306.47949 -306.47949 -0.73174002 -0.23162375 -0.42884098 -1.5347553 -306.47949 0 299300 -306.4795 -306.4795 0.09423431 -0.10925438 -0.15818066 0.55013797 -306.4795 0 299400 -306.4795 -306.4795 0.016979446 -0.01232564 0.078199899 -0.01493592 -306.4795 0 299500 -306.4795 -306.4795 0.0091796151 0.092825981 -0.051984298 -0.013302838 -306.4795 0 299600 -306.4795 -306.4795 0.02140792 0.022435321 0.026227466 0.015560972 -306.4795 0 299700 -306.4795 -306.4795 0.015089081 0.015778027 0.026327651 0.0031615654 -306.4795 0 299800 -306.4795 -306.4795 3.1906906e-05 0.00083826328 -0.00034431165 -0.00039823091 -306.4795 0 299900 -306.4795 -306.4795 -4.4688043e-06 -2.2759772e-06 4.9923265e-06 -1.6122762e-05 -306.4795 0 299906 -306.4795 -306.4795 -3.3868702e-08 7.2257576e-06 -3.5633187e-06 -3.764045e-06 -306.4795 0 Loop time of 0.925303 on 1 procs for 984 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 = -306.473264078 -306.479495863 -306.479495863 Force two-norm initial, final = 0.801702 1.08049e-08 Force max component initial, final = 0.757682 8.54714e-09 Final line search alpha, max atom move = 1 8.54714e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7578 | 0.7578 | 0.7578 | 0.0 | 81.90 Neigh | 0.0447 | 0.0447 | 0.0447 | 0.0 | 4.83 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 2.92 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.10 Other | | 0.09461 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 299906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299906 -306.52822 -306.52822 -259.94563 -83.549186 -94.731187 -601.55651 -306.52822 0 300000 -306.53347 -306.53347 -1.2281667 -0.70276984 -0.54101897 -2.4407111 -306.53347 0 300100 -306.5335 -306.5335 1.6421576 1.5595427 2.1055297 1.2614004 -306.5335 0 300200 -306.53351 -306.53351 0.80146435 0.9568841 0.31750055 1.1300084 -306.53351 0 300300 -306.53351 -306.53351 -1.9467844 -1.5137858 -4.2688602 -0.057707179 -306.53351 0 300400 -306.53351 -306.53351 -0.29118945 -0.4907567 -0.24830444 -0.1345072 -306.53351 0 300500 -306.53351 -306.53351 -0.21016821 -0.46646276 -0.041557158 -0.12248472 -306.53351 0 300600 -306.53351 -306.53351 -0.11894086 -0.083903086 -0.056765636 -0.21615387 -306.53351 0 300700 -306.53351 -306.53351 0.00011229162 -0.0029648819 -0.0012027329 0.0045044896 -306.53351 0 300727 -306.53351 -306.53351 0.00012687143 0.00069098827 0.00059823933 -0.0009086133 -306.53351 0 Loop time of 0.719341 on 1 procs for 821 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.528215404 -306.533510465 -306.533510465 Force two-norm initial, final = 0.757097 4.5044e-06 Force max component initial, final = 0.711659 1.07518e-06 Final line search alpha, max atom move = 1 1.07518e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60457 | 0.60457 | 0.60457 | 0.0 | 84.04 Neigh | 0.028869 | 0.028869 | 0.028869 | 0.0 | 4.01 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 3.08 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.11 Other | | 0.06287 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 300727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300727 -306.57976 -306.57976 -234.3753 -83.50317 -108.45283 -511.16991 -306.57976 0 300800 -306.58331 -306.58331 -3.6439119 17.325467 -12.211905 -16.045298 -306.58331 0 300900 -306.5834 -306.5834 -0.067917802 -0.0050456357 -0.029089439 -0.16961833 -306.5834 0 301000 -306.5834 -306.5834 -0.62695409 -0.90073508 -0.11140843 -0.86871877 -306.5834 0 301100 -306.5834 -306.5834 1.4988421 1.4338535 1.3816157 1.681057 -306.5834 0 301200 -306.5834 -306.5834 0.0009920756 0.038656944 -0.0091974229 -0.026483294 -306.5834 0 301300 -306.5834 -306.5834 0.00073532798 -0.0030163064 0.0010502831 0.0041720072 -306.5834 0 301400 -306.5834 -306.5834 7.4388082e-05 7.2012945e-05 1.3158671e-05 0.00013799263 -306.5834 0 301500 -306.5834 -306.5834 4.5930784e-09 5.2354948e-07 3.8915526e-07 -8.9892551e-07 -306.5834 0 301600 -306.5834 -306.5834 -8.7633267e-09 -1.229797e-08 -7.0636384e-09 -6.928372e-09 -306.5834 0 301666 -306.5834 -306.5834 -5.9843846e-09 1.5699046e-08 -3.1715155e-08 -1.9370446e-09 -306.5834 0 Loop time of 0.854334 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.579764529 -306.583400934 -306.583400934 Force two-norm initial, final = 0.650822 4.31695e-11 Force max component initial, final = 0.604477 3.74896e-11 Final line search alpha, max atom move = 1 3.74896e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70617 | 0.70617 | 0.70617 | 0.0 | 82.66 Neigh | 0.044896 | 0.044896 | 0.044896 | 0.0 | 5.26 Comm | 0.026974 | 0.026974 | 0.026974 | 0.0 | 3.16 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.11 Other | | 0.0752 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301666 -306.61972 -306.61972 -193.20426 -87.518086 -117.12816 -374.96655 -306.61972 0 301700 -306.62135 -306.62135 9.5736131 15.535133 -1.1708503 14.356557 -306.62135 0 301800 -306.62154 -306.62154 7.5127732 0.59994754 19.4893 2.4490722 -306.62154 0 301900 -306.62154 -306.62154 0.97292975 1.2949698 0.68353685 0.94028257 -306.62154 0 302000 -306.62154 -306.62154 0.27406871 0.42267385 0.18705975 0.21247252 -306.62154 0 302100 -306.62154 -306.62154 0.15765767 0.14480332 0.25246546 0.075704221 -306.62154 0 302200 -306.62154 -306.62154 0.00092291594 0.00095867041 -0.0074148403 0.0092249177 -306.62154 0 302300 -306.62154 -306.62154 0.0047169724 0.0016027391 0.0090998177 0.0034483605 -306.62154 0 302400 -306.62154 -306.62154 -0.00024243845 -0.00024771544 -0.00024149771 -0.00023810221 -306.62154 0 302500 -306.62154 -306.62154 5.4789524e-09 -1.0233099e-08 5.5405715e-08 -2.8735759e-08 -306.62154 0 302542 -306.62154 -306.62154 9.6312608e-10 1.0304348e-09 1.0488343e-09 8.1010922e-10 -306.62154 0 Loop time of 1.22588 on 1 procs for 876 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 = -306.619716526 -306.621540857 -306.621540857 Force two-norm initial, final = 0.492824 3.29114e-12 Force max component initial, final = 0.44326 1.23953e-12 Final line search alpha, max atom move = 1 1.23953e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98656 | 0.98656 | 0.98656 | 0.0 | 80.48 Neigh | 0.036542 | 0.036542 | 0.036542 | 0.0 | 2.98 Comm | 0.057523 | 0.057523 | 0.057523 | 0.0 | 4.69 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.08 Other | | 0.144 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302542 -306.64181 -306.64181 -139.84337 -91.375984 -120.32656 -207.82757 -306.64181 0 302600 -306.64229 -306.64229 1.6739035 1.5000093 1.7934276 1.7282736 -306.64229 0 302700 -306.64231 -306.64231 1.2572001 0.55752265 2.7325366 0.4815412 -306.64231 0 302800 -306.64231 -306.64231 1.1253184 1.112174 2.2356033 0.028178024 -306.64231 0 302900 -306.64231 -306.64231 -1.9565408 -2.1079258 -1.9489197 -1.8127771 -306.64231 0 303000 -306.64231 -306.64231 -0.1446689 -0.51222439 -0.054975513 0.1331932 -306.64231 0 303100 -306.64231 -306.64231 -0.0024797092 -0.026218776 0.0065653239 0.012214324 -306.64231 0 303166 -306.64231 -306.64231 -9.9768441e-05 -0.00040107374 -0.00017065772 0.00027242614 -306.64231 0 Loop time of 0.734417 on 1 procs for 624 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 = -306.641807546 -306.642309364 -306.642309364 Force two-norm initial, final = 0.310839 7.39293e-07 Force max component initial, final = 0.245616 4.73904e-07 Final line search alpha, max atom move = 1 4.73904e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59196 | 0.59196 | 0.59196 | 0.0 | 80.60 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 3.31 Comm | 0.019922 | 0.019922 | 0.019922 | 0.0 | 2.71 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.09728 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 303166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303166 -306.64377 -306.64377 -78.404967 -86.345486 -117.52697 -31.342448 -306.64377 0 303200 -306.64381 -306.64381 3.9193841 1.1822521 7.5003559 3.0755443 -306.64381 0 303300 -306.64381 -306.64381 0.085249114 0.077106902 0.10308913 0.075551308 -306.64381 0 303400 -306.64381 -306.64381 0.084866836 0.056612454 0.093109329 0.10487872 -306.64381 0 303500 -306.64381 -306.64381 0.048194921 0.11305664 -0.0039277827 0.035455907 -306.64381 0 303591 -306.64381 -306.64381 -0.0042843784 -0.060073194 0.007678734 0.039541325 -306.64381 0 Loop time of 0.46947 on 1 procs for 425 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 = -306.643766761 -306.643809829 -306.643809829 Force two-norm initial, final = 0.177287 9.79032e-05 Force max component initial, final = 0.138871 7.09795e-05 Final line search alpha, max atom move = 1 7.09795e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40487 | 0.40487 | 0.40487 | 0.0 | 86.24 Neigh | 0.0079713 | 0.0079713 | 0.0079713 | 0.0 | 1.70 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 2.79 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.11 Other | | 0.04291 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 303591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303591 -306.62776 -306.62776 -6.1047999 -49.250117 -107.29695 138.23266 -306.62776 0 303600 -306.6281 -306.6281 -10.030434 -12.5744 -10.335991 -7.1809115 -306.6281 0 303700 -306.62816 -306.62816 -2.6962284 -2.0728878 -2.8056401 -3.2101573 -306.62816 0 303800 -306.62816 -306.62816 -0.22061647 -0.83724377 0.73083645 -0.55544208 -306.62816 0 303900 -306.62816 -306.62816 -0.22496775 -0.068465456 -0.59856113 -0.0078766573 -306.62816 0 304000 -306.62816 -306.62816 -0.00338718 -0.029181945 -0.023445183 0.042465588 -306.62816 0 304100 -306.62816 -306.62816 -0.040312075 -0.050482341 -0.039516399 -0.030937483 -306.62816 0 304200 -306.62816 -306.62816 0.015716444 0.01672866 0.014189758 0.016230914 -306.62816 0 304300 -306.62816 -306.62816 7.9720866e-05 7.1805586e-05 7.228048e-05 9.5076532e-05 -306.62816 0 304352 -306.62816 -306.62816 0.00017151516 0.00015769106 0.00018200695 0.00017484747 -306.62816 0 Loop time of 0.999491 on 1 procs for 761 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 = -306.627758572 -306.628162571 -306.628162571 Force two-norm initial, final = 0.225426 3.53784e-07 Force max component initial, final = 0.163322 2.15074e-07 Final line search alpha, max atom move = 1 2.15074e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82963 | 0.82963 | 0.82963 | 0.0 | 83.00 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 1.85 Comm | 0.038356 | 0.038356 | 0.038356 | 0.0 | 3.84 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.10 Other | | 0.1119 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 304352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304352 -306.58986 -306.58986 201.56991 62.20509 150.48871 392.01594 -306.58986 0 304400 -306.59168 -306.59168 -16.012602 -21.379317 -10.117144 -16.541344 -306.59168 0 304500 -306.59176 -306.59176 1.3656174 -6.5799593 10.302395 0.3744165 -306.59176 0 304600 -306.59179 -306.59179 0.17244464 0.2906024 1.2474898 -1.0207583 -306.59179 0 304700 -306.59179 -306.59179 0.17434706 -0.24256446 0.045284609 0.72032103 -306.59179 0 304800 -306.59179 -306.59179 0.0090144304 -0.13841055 0.079541119 0.085912717 -306.59179 0 304900 -306.59179 -306.59179 0.00068675866 -0.0089847058 -0.0027904825 0.013835464 -306.59179 0 304997 -306.59179 -306.59179 -0.0045686299 -0.01283366 -0.0054650951 0.0045928661 -306.59179 0 Loop time of 0.692684 on 1 procs for 645 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 = -306.589861842 -306.591787699 -306.591787699 Force two-norm initial, final = 0.521226 1.76891e-05 Force max component initial, final = 0.463164 1.51686e-05 Final line search alpha, max atom move = 1 1.51686e-05 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58702 | 0.58702 | 0.58702 | 0.0 | 84.75 Neigh | 0.019444 | 0.019444 | 0.019444 | 0.0 | 2.81 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 2.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.11 Other | | 0.06472 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 304997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304997 -306.56122 -306.56122 85.028734 42.621336 -101.40364 313.86851 -306.56122 0 305000 -306.5614 -306.5614 166.83964 138.59719 107.54709 254.37463 -306.5614 0 305100 -306.56275 -306.56275 -2.9127686 -6.7122026 -4.9030071 2.8769039 -306.56275 0 305200 -306.56276 -306.56276 0.26571011 0.04077557 0.24329443 0.51306033 -306.56276 0 305300 -306.56276 -306.56276 0.35124318 0.50373402 0.16734298 0.38265254 -306.56276 0 305400 -306.56276 -306.56276 0.024127359 -0.0027755944 0.023250552 0.051907121 -306.56276 0 305479 -306.56276 -306.56276 -0.021535409 -0.013114207 -0.013988266 -0.037503756 -306.56276 0 Loop time of 0.518939 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.561223882 -306.562758891 -306.562758891 Force two-norm initial, final = 0.414229 5.50297e-05 Force max component initial, final = 0.37093 4.43115e-05 Final line search alpha, max atom move = 1 4.43115e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42512 | 0.42512 | 0.42512 | 0.0 | 81.92 Neigh | 0.029334 | 0.029334 | 0.029334 | 0.0 | 5.65 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 3.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.10 Other | | 0.04781 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 305479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305479 -306.52636 -306.52636 154.72364 143.55537 -81.678806 402.29437 -306.52636 0 305500 -306.52835 -306.52835 -53.030513 -127.03283 25.86442 -57.923134 -306.52835 0 305600 -306.52862 -306.52862 2.2373398 2.6350526 1.8215294 2.2554373 -306.52862 0 305700 -306.52863 -306.52863 0.19329154 -0.098804052 0.32847049 0.35020818 -306.52863 0 305800 -306.52863 -306.52863 0.25282473 0.1649411 0.39749989 0.19603321 -306.52863 0 305900 -306.52863 -306.52863 0.30717836 0.45136427 0.27093473 0.19923609 -306.52863 0 306000 -306.52863 -306.52863 0.029232272 -0.019537982 0.10475354 0.0024812567 -306.52863 0 306067 -306.52863 -306.52863 -0.024855313 0.032775303 -0.095612316 -0.011728927 -306.52863 0 Loop time of 0.789702 on 1 procs for 588 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 = -306.526364156 -306.52863086 -306.52863086 Force two-norm initial, final = 0.537324 0.000125972 Force max component initial, final = 0.475488 0.000113065 Final line search alpha, max atom move = 1 0.000113065 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66702 | 0.66702 | 0.66702 | 0.0 | 84.46 Neigh | 0.026175 | 0.026175 | 0.026175 | 0.0 | 3.31 Comm | 0.035409 | 0.035409 | 0.035409 | 0.0 | 4.48 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.06029 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 306067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306067 -306.49116 -306.49116 205.80757 236.06677 -58.776427 440.13236 -306.49116 0 306100 -306.49356 -306.49356 10.845633 24.969532 -8.4331586 16.000526 -306.49356 0 306200 -306.49373 -306.49373 -0.83657256 -1.0861415 -0.55404018 -0.86953605 -306.49373 0 306300 -306.49374 -306.49374 1.6734668 1.7846473 1.3661757 1.8695774 -306.49374 0 306400 -306.49374 -306.49374 0.034695645 0.057156226 0.010838221 0.036092488 -306.49374 0 306500 -306.49374 -306.49374 0.0019757561 0.0021092664 0.0022142486 0.0016037532 -306.49374 0 306600 -306.49374 -306.49374 0.0010119244 0.0011842049 0.00078721536 0.0010643531 -306.49374 0 306700 -306.49374 -306.49374 2.9063693e-06 2.4872711e-06 3.2293424e-06 3.0024944e-06 -306.49374 0 306800 -306.49374 -306.49374 -6.7589713e-07 -3.2357229e-07 -7.9747937e-07 -9.0663972e-07 -306.49374 0 306900 -306.49374 -306.49374 4.1880207e-09 -1.3191419e-08 2.4618529e-08 1.1369515e-09 -306.49374 0 306917 -306.49374 -306.49374 7.1603197e-10 1.7931371e-09 1.7805212e-09 -1.4255623e-09 -306.49374 0 Loop time of 0.890632 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.491159455 -306.493736195 -306.493736195 Force two-norm initial, final = 0.616791 5.03815e-12 Force max component initial, final = 0.52032 2.11999e-12 Final line search alpha, max atom move = 1 2.11999e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75724 | 0.75724 | 0.75724 | 0.0 | 85.02 Neigh | 0.019585 | 0.019585 | 0.019585 | 0.0 | 2.20 Comm | 0.026757 | 0.026757 | 0.026757 | 0.0 | 3.00 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.11 Other | | 0.08587 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306917 -306.45846 -306.45846 234.62185 298.48731 -39.322099 444.70034 -306.45846 0 307000 -306.4609 -306.4609 -2.7821485 -1.431242 -5.3998838 -1.5153198 -306.4609 0 307100 -306.46095 -306.46095 -0.12178112 -0.23145927 -0.082545633 -0.051338463 -306.46095 0 307200 -306.46095 -306.46095 0.05797016 0.075717381 0.090193156 0.0079999428 -306.46095 0 307300 -306.46095 -306.46095 -0.2279852 -0.39784922 -0.26673505 -0.019371328 -306.46095 0 307386 -306.46095 -306.46095 -0.0035429879 -0.0047969047 -0.0055703941 -0.0002616647 -306.46095 0 Loop time of 0.837478 on 1 procs for 469 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 = -306.458461044 -306.460948067 -306.460948067 Force two-norm initial, final = 0.654004 1.22656e-05 Force max component initial, final = 0.525869 6.59134e-06 Final line search alpha, max atom move = 1 6.59134e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73674 | 0.73674 | 0.73674 | 0.0 | 87.97 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 3.76 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 1.80 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.05358 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 307386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307386 -306.42985 -306.42985 242.21501 316.24959 -23.304041 433.69949 -306.42985 0 307400 -306.43147 -306.43147 3.0187719 13.513995 -12.80802 8.3503406 -306.43147 0 307500 -306.43197 -306.43197 1.9242468 1.3059643 3.0766283 1.3901478 -306.43197 0 307600 -306.43199 -306.43199 0.79720367 -0.056096793 1.6833548 0.76435295 -306.43199 0 307700 -306.43199 -306.43199 0.8909269 -0.28075142 1.6140809 1.3394512 -306.43199 0 307800 -306.43199 -306.43199 0.045084248 0.054140525 -0.0076087478 0.088720966 -306.43199 0 307900 -306.43199 -306.43199 0.079510348 0.16586659 0.12006517 -0.047400723 -306.43199 0 308000 -306.43199 -306.43199 0.0066484726 -0.0014311265 -0.00068487385 0.022061418 -306.43199 0 308100 -306.43199 -306.43199 0.027890787 0.02880024 0.025978125 0.028893997 -306.43199 0 308200 -306.43199 -306.43199 5.5102015e-06 -3.7658769e-05 -7.2104185e-05 0.00012629356 -306.43199 0 308300 -306.43199 -306.43199 1.6512451e-06 1.7467403e-06 2.2558978e-06 9.5109728e-07 -306.43199 0 308385 -306.43199 -306.43199 5.0618524e-09 2.2523548e-09 7.7082995e-09 5.2249028e-09 -306.43199 0 Loop time of 1.07788 on 1 procs for 999 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 = -306.429845676 -306.431989979 -306.431989979 Force two-norm initial, final = 0.65005 1.41899e-11 Force max component initial, final = 0.513029 9.12417e-12 Final line search alpha, max atom move = 1 9.12417e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90538 | 0.90538 | 0.90538 | 0.0 | 84.00 Neigh | 0.052462 | 0.052462 | 0.052462 | 0.0 | 4.87 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 2.45 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.0925 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308385 -306.40636 -306.40636 233.83993 292.9734 -7.1009073 415.6473 -306.40636 0 308400 -306.4076 -306.4076 -41.317554 -18.024259 41.679588 -147.60799 -306.4076 0 308500 -306.40805 -306.40805 0.047645997 -0.1277486 0.38512645 -0.11443986 -306.40805 0 308600 -306.40805 -306.40805 0.43506424 1.3611222 -0.81157776 0.75564831 -306.40805 0 308700 -306.40805 -306.40805 0.059581576 0.042661202 0.10007025 0.036013274 -306.40805 0 308800 -306.40805 -306.40805 0.0020296411 0.012138172 0.0027068487 -0.0087560977 -306.40805 0 308900 -306.40805 -306.40805 -0.0015843986 -0.0019306551 -0.0017279778 -0.0010945629 -306.40805 0 308922 -306.40805 -306.40805 -1.4117604e-05 -1.9466069e-05 -8.0911592e-05 5.802485e-05 -306.40805 0 Loop time of 0.517051 on 1 procs for 537 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 = -306.406363853 -306.408054758 -306.408054758 Force two-norm initial, final = 0.611707 1.77763e-07 Force max component initial, final = 0.491849 9.58047e-08 Final line search alpha, max atom move = 1 9.58047e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44705 | 0.44705 | 0.44705 | 0.0 | 86.46 Neigh | 0.016015 | 0.016015 | 0.016015 | 0.0 | 3.10 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 2.66 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.09 Other | | 0.03962 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 308922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308922 -306.38866 -306.38866 203.97511 225.73248 7.4465417 378.74632 -306.38866 0 309000 -306.38977 -306.38977 -2.3670799 -4.3007548 -1.2514765 -1.5490085 -306.38977 0 309100 -306.38981 -306.38981 -2.4225188 -2.3294657 -2.8943189 -2.0437719 -306.38981 0 309200 -306.38981 -306.38981 -0.94699867 -0.94208413 -0.79873505 -1.1001768 -306.38981 0 309300 -306.38981 -306.38981 -0.011996727 0.096224336 0.015683078 -0.1478976 -306.38981 0 309400 -306.38981 -306.38981 -0.00011435869 0.00012153154 -0.0026680706 0.002203463 -306.38981 0 309500 -306.38981 -306.38981 -9.5945707e-05 -0.00010370637 -8.3183469e-05 -0.00010094728 -306.38981 0 309599 -306.38981 -306.38981 1.1267734e-07 -9.9245049e-08 1.5435732e-07 2.8291975e-07 -306.38981 0 Loop time of 0.631588 on 1 procs for 677 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 = -306.388655403 -306.389809907 -306.389809907 Force two-norm initial, final = 0.527803 9.24092e-10 Force max component initial, final = 0.448342 3.34896e-10 Final line search alpha, max atom move = 1 3.34896e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54881 | 0.54881 | 0.54881 | 0.0 | 86.89 Neigh | 0.016425 | 0.016425 | 0.016425 | 0.0 | 2.60 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 2.63 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.09 Other | | 0.04909 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 309599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309599 -306.37646 -306.37646 146.90658 112.89533 21.048717 306.77571 -306.37646 0 309600 -306.3765 -306.3765 -73.196908 -93.704382 -150.49197 24.605625 -306.3765 0 309700 -306.37704 -306.37704 -2.0423261 -2.3346386 -0.65291271 -3.139427 -306.37704 0 309800 -306.37705 -306.37705 -1.2099241 -0.10402219 -2.0188674 -1.5068825 -306.37705 0 309900 -306.37705 -306.37705 -1.4699035 -1.837775 -2.2679729 -0.30396239 -306.37705 0 310000 -306.37705 -306.37705 2.0153638 4.7621277 1.1109182 0.1730455 -306.37705 0 310100 -306.37705 -306.37705 0.26434799 0.20725023 0.17510493 0.41068881 -306.37705 0 310200 -306.37705 -306.37705 0.30970936 0.43351899 0.15126144 0.34434763 -306.37705 0 310300 -306.37705 -306.37705 0.26246756 0.079530714 0.51489217 0.19297981 -306.37705 0 310400 -306.37705 -306.37705 -0.074071372 0.32700843 -0.2834818 -0.26574075 -306.37705 0 310500 -306.37706 -306.37706 -0.0017097751 0.061792152 -0.086701898 0.01978042 -306.37706 0 310600 -306.37706 -306.37706 0.00090315677 0.0034187927 -0.012441903 0.01173258 -306.37706 0 310700 -306.37706 -306.37706 -0.0016529968 -0.0051764036 0.019897216 -0.019679803 -306.37706 0 310800 -306.37706 -306.37706 -2.6270638e-06 -6.6550835e-05 8.2235729e-06 5.0446071e-05 -306.37706 0 310900 -306.37706 -306.37706 -6.4264525e-07 -6.0826543e-07 -7.7031452e-07 -5.4935579e-07 -306.37706 0 311000 -306.37706 -306.37706 -9.2416196e-10 5.9518459e-10 -3.3222259e-09 -4.5444538e-11 -306.37706 0 311039 -306.37706 -306.37706 -9.4409655e-10 -1.1758049e-09 8.3741681e-10 -2.4939015e-09 -306.37706 0 Loop time of 1.33429 on 1 procs for 1440 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 = -306.376455686 -306.377055013 -306.377055013 Force two-norm initial, final = 0.390502 3.98265e-12 Force max component initial, final = 0.363263 2.95286e-12 Final line search alpha, max atom move = 1 2.95286e-12 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 86.29 Neigh | 0.034566 | 0.034566 | 0.034566 | 0.0 | 2.59 Comm | 0.0365 | 0.0365 | 0.0365 | 0.0 | 2.74 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.10 Other | | 0.1103 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 311039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311039 -306.36877 -306.36877 73.074477 -24.902535 33.991107 210.13486 -306.36877 0 311100 -306.36898 -306.36898 -3.0223243 0.62477853 -6.0883899 -3.6033616 -306.36898 0 311200 -306.369 -306.369 -0.31305376 0.45824767 -1.2506792 -0.14672972 -306.369 0 311300 -306.369 -306.369 -1.1687184 -1.3157779 -1.3832201 -0.80715721 -306.369 0 311400 -306.369 -306.369 0.092810756 0.099782527 0.082834382 0.095815359 -306.369 0 311500 -306.369 -306.369 7.5513742e-05 -0.00021329946 0.00038348454 5.635614e-05 -306.369 0 311600 -306.369 -306.369 1.2455764e-06 3.1032169e-06 1.0335135e-05 -9.7016224e-06 -306.369 0 311700 -306.369 -306.369 -2.981617e-10 5.0995358e-08 -4.0496342e-08 -1.1393501e-08 -306.369 0 311800 -306.369 -306.369 6.6286213e-09 -1.021562e-08 2.545781e-08 4.6436734e-09 -306.369 0 311869 -306.369 -306.369 -6.4130502e-09 -1.395958e-08 1.8719757e-08 -2.3999327e-08 -306.369 0 Loop time of 0.831104 on 1 procs for 830 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 = -306.368772333 -306.369003201 -306.369003201 Force two-norm initial, final = 0.255197 3.98689e-11 Force max component initial, final = 0.248886 2.84211e-11 Final line search alpha, max atom move = 1 2.84211e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70055 | 0.70055 | 0.70055 | 0.0 | 84.29 Neigh | 0.037095 | 0.037095 | 0.037095 | 0.0 | 4.46 Comm | 0.022617 | 0.022617 | 0.022617 | 0.0 | 2.72 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.10 Other | | 0.0698 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 311869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311869 -306.36486 -306.36486 -1.0337794 -155.34285 44.724637 107.51688 -306.36486 0 311900 -306.36503 -306.36503 -8.4940534 -4.1328713 -12.952064 -8.3972244 -306.36503 0 312000 -306.36504 -306.36504 -0.86637353 -0.88422163 -0.083344711 -1.6315542 -306.36504 0 312100 -306.36504 -306.36504 -0.73295972 -0.74985418 -1.3189537 -0.13007129 -306.36504 0 312200 -306.36504 -306.36504 -0.40556603 0.05333953 -0.63611027 -0.63392734 -306.36504 0 312300 -306.36504 -306.36504 0.075930663 0.01133133 0.092641577 0.12381908 -306.36504 0 312400 -306.36504 -306.36504 -0.06432489 -0.051334056 -0.093810466 -0.047830147 -306.36504 0 312427 -306.36504 -306.36504 -0.00037788675 -0.008342077 0.025011466 -0.01780305 -306.36504 0 Loop time of 0.547796 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.364859612 -306.365041005 -306.365041005 Force two-norm initial, final = 0.234293 3.7941e-05 Force max component initial, final = 0.184011 2.96247e-05 Final line search alpha, max atom move = 1 2.96247e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46874 | 0.46874 | 0.46874 | 0.0 | 85.57 Neigh | 0.013763 | 0.013763 | 0.013763 | 0.0 | 2.51 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 2.83 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.11 Other | | 0.04909 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 312427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312427 -306.36472 -306.36472 -63.960256 -253.17962 55.519362 5.7794931 -306.36472 0 312500 -306.36515 -306.36515 -0.53543271 -0.15723157 -0.77466191 -0.67440465 -306.36515 0 312600 -306.36515 -306.36515 -0.02847764 -0.330144 -0.2639632 0.50867428 -306.36515 0 312700 -306.36515 -306.36515 -0.12026296 0.17604045 -0.43415083 -0.1026785 -306.36515 0 312800 -306.36515 -306.36515 0.091658544 -0.19726283 0.15799905 0.31423941 -306.36515 0 312900 -306.36515 -306.36515 -0.055054105 -0.089361696 -0.073814786 -0.0019858323 -306.36515 0 313000 -306.36515 -306.36515 0.00064762667 0.016168809 -0.027228168 0.013002238 -306.36515 0 313100 -306.36515 -306.36515 -0.005162022 0.01288579 0.013091251 -0.041463107 -306.36515 0 313200 -306.36515 -306.36515 -0.00020200616 0.0017523459 -0.00073059502 -0.0016277693 -306.36515 0 313300 -306.36515 -306.36515 -5.3385795e-09 -4.5661979e-07 1.0564794e-06 -6.1587531e-07 -306.36515 0 313316 -306.36515 -306.36515 -3.1086677e-06 -4.2618999e-06 -3.66185e-06 -1.4022533e-06 -306.36515 0 Loop time of 0.978336 on 1 procs for 889 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 = -306.36471793 -306.365149374 -306.365149374 Force two-norm initial, final = 0.315407 6.95672e-09 Force max component initial, final = 0.299902 5.0496e-09 Final line search alpha, max atom move = 1 5.0496e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85755 | 0.85755 | 0.85755 | 0.0 | 87.65 Neigh | 0.0025504 | 0.0025504 | 0.0025504 | 0.0 | 0.26 Comm | 0.027698 | 0.027698 | 0.027698 | 0.0 | 2.83 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.10 Other | | 0.08942 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 313316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313316 -306.36901 -306.36901 -107.85603 -300.68158 66.894358 -89.780868 -306.36901 0 313400 -306.3699 -306.3699 -0.34177443 -0.53067556 -0.16509127 -0.32955646 -306.3699 0 313500 -306.3699 -306.3699 0.15527131 0.21553341 0.29769954 -0.047419007 -306.3699 0 313600 -306.3699 -306.3699 0.1351932 0.24676637 0.27531547 -0.11650223 -306.3699 0 313700 -306.3699 -306.3699 -0.53100188 -0.6698223 -0.44616661 -0.47701673 -306.3699 0 313800 -306.3699 -306.3699 -0.015780697 -0.2103808 0.36490051 -0.2018618 -306.3699 0 313900 -306.3699 -306.3699 0.0012714104 0.00096920462 0.0012270775 0.0016179491 -306.3699 0 314000 -306.3699 -306.3699 0.00040286913 0.00042359733 0.00026645673 0.00051855334 -306.3699 0 314100 -306.3699 -306.3699 3.7540663e-09 3.8197602e-07 8.1205278e-08 -4.519191e-07 -306.3699 0 314200 -306.3699 -306.3699 -4.4872217e-08 -5.181544e-08 -3.3299801e-08 -4.950141e-08 -306.3699 0 314260 -306.3699 -306.3699 1.4581938e-09 8.3707802e-10 2.1216677e-09 1.4158358e-09 -306.3699 0 Loop time of 0.950954 on 1 procs for 944 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 = -306.369012746 -306.369902906 -306.369902906 Force two-norm initial, final = 0.391743 3.74222e-12 Force max component initial, final = 0.356126 2.51173e-12 Final line search alpha, max atom move = 1 2.51173e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81885 | 0.81885 | 0.81885 | 0.0 | 86.11 Neigh | 0.0086954 | 0.0086954 | 0.0086954 | 0.0 | 0.91 Comm | 0.038511 | 0.038511 | 0.038511 | 0.0 | 4.05 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.10 Other | | 0.0837 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 314260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314260 -306.37875 -306.37875 -129.38483 -292.24349 77.54411 -173.45511 -306.37875 0 314300 -306.38008 -306.38008 -26.536482 -23.550994 -34.028802 -22.02965 -306.38008 0 314400 -306.38016 -306.38016 1.8179213 0.1120268 3.1054091 2.2363281 -306.38016 0 314500 -306.38017 -306.38017 2.1005769 4.2235104 1.1328021 0.94541828 -306.38017 0 314600 -306.38017 -306.38017 1.3514992 0.10590508 1.5023727 2.4462199 -306.38017 0 314700 -306.38017 -306.38017 0.078897402 0.12688821 -0.10053083 0.21033482 -306.38017 0 314800 -306.38017 -306.38017 0.6061418 0.83220454 0.47606615 0.51015472 -306.38017 0 314900 -306.38017 -306.38017 0.19668772 0.17952893 0.12662446 0.28390979 -306.38017 0 315000 -306.38017 -306.38017 0.020620634 0.020629836 0.010080787 0.03115128 -306.38017 0 315100 -306.38017 -306.38017 0.073761918 0.072096197 0.052847469 0.09634209 -306.38017 0 315190 -306.38017 -306.38017 0.0042354559 0.019443345 -0.019790462 0.013053484 -306.38017 0 Loop time of 0.923589 on 1 procs for 930 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 = -306.378746082 -306.380169819 -306.380169819 Force two-norm initial, final = 0.427634 3.83132e-05 Force max component initial, final = 0.346057 2.3421e-05 Final line search alpha, max atom move = 1 2.3421e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78727 | 0.78727 | 0.78727 | 0.0 | 85.24 Neigh | 0.016521 | 0.016521 | 0.016521 | 0.0 | 1.79 Comm | 0.026685 | 0.026685 | 0.026685 | 0.0 | 2.89 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.11 Other | | 0.09195 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 315190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315190 -306.39456 -306.39456 -127.61483 -235.19594 89.082131 -236.73068 -306.39456 0 315200 -306.39586 -306.39586 -9.1843994 -175.35277 195.34929 -47.549726 -306.39586 0 315300 -306.39636 -306.39636 2.7096946 -50.385008 22.033671 36.480421 -306.39636 0 315400 -306.3964 -306.3964 -0.3870223 -0.64302773 -0.35621009 -0.16182907 -306.3964 0 315500 -306.3964 -306.3964 -0.20698918 -0.22869435 -0.064157491 -0.32811569 -306.3964 0 315600 -306.3964 -306.3964 -0.09089262 -0.37111936 0.19745083 -0.099009336 -306.3964 0 315700 -306.3964 -306.3964 0.00030180824 -0.0069008533 0.0021998234 0.0056064546 -306.3964 0 315800 -306.3964 -306.3964 0.00077477438 0.0016352927 0.0016979428 -0.0010089123 -306.3964 0 315818 -306.3964 -306.3964 -3.6445973e-05 -6.78352e-05 -0.00011459474 7.309202e-05 -306.3964 0 Loop time of 0.636751 on 1 procs for 628 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 = -306.394558202 -306.396400588 -306.396400588 Force two-norm initial, final = 0.426071 3.34054e-07 Force max component initial, final = 0.280242 1.3557e-07 Final line search alpha, max atom move = 1 1.3557e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53205 | 0.53205 | 0.53205 | 0.0 | 83.56 Neigh | 0.031948 | 0.031948 | 0.031948 | 0.0 | 5.02 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 2.93 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.05334 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 315818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315818 -306.41553 -306.41553 -103.88891 -147.09936 103.25343 -267.82079 -306.41553 0 315900 -306.4174 -306.4174 3.9782052 -3.9620119 14.605497 1.2911304 -306.4174 0 316000 -306.41744 -306.41744 1.2407094 -0.19124487 5.1356374 -1.2222643 -306.41744 0 316100 -306.41745 -306.41745 -0.081680983 -0.16220915 0.049538129 -0.13237193 -306.41745 0 316200 -306.41745 -306.41745 -0.18936947 -0.13398137 -0.21814225 -0.21598477 -306.41745 0 316300 -306.41745 -306.41745 0.00032381855 0.0020717913 -0.0010945825 -5.7531032e-06 -306.41745 0 316400 -306.41745 -306.41745 6.7114318e-07 -3.2382244e-05 2.4051563e-05 1.034411e-05 -306.41745 0 316500 -306.41745 -306.41745 5.2218594e-07 1.5886973e-07 8.0430244e-07 6.0338565e-07 -306.41745 0 316600 -306.41745 -306.41745 2.9486006e-09 3.0594492e-09 -4.0053106e-12 5.790358e-09 -306.41745 0 316690 -306.41745 -306.41745 2.3876569e-09 4.0472944e-09 -2.4098375e-09 5.5255137e-09 -306.41745 0 Loop time of 1.5885 on 1 procs for 872 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 = -306.415528214 -306.41744603 -306.41744603 Force two-norm initial, final = 0.399133 9.58824e-12 Force max component initial, final = 0.316946 6.54023e-12 Final line search alpha, max atom move = 1 6.54023e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 88.61 Neigh | 0.045098 | 0.045098 | 0.045098 | 0.0 | 2.84 Comm | 0.023193 | 0.023193 | 0.023193 | 0.0 | 1.46 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.05 Other | | 0.1116 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 316690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316690 -306.4387 -306.4387 -62.164996 -44.657629 112.91686 -254.75422 -306.4387 0 316700 -306.43972 -306.43972 -28.867124 -17.670166 1.7514211 -70.682628 -306.43972 0 316800 -306.44018 -306.44018 -1.6812728 -2.032686 -1.2828242 -1.7283083 -306.44018 0 316900 -306.4402 -306.4402 0.28555906 0.28158305 0.39828551 0.17680861 -306.4402 0 317000 -306.4402 -306.4402 0.33183509 0.47861445 0.42571672 0.091174091 -306.4402 0 317100 -306.4402 -306.4402 0.095417129 -0.24589171 0.057123316 0.47501978 -306.4402 0 317113 -306.4402 -306.4402 -0.022037409 -0.080834757 -0.0054851087 0.02020764 -306.4402 0 Loop time of 0.483285 on 1 procs for 423 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 = -306.438699029 -306.440200171 -306.440200171 Force two-norm initial, final = 0.348411 0.000104072 Force max component initial, final = 0.301392 9.5611e-05 Final line search alpha, max atom move = 1 9.5611e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40386 | 0.40386 | 0.40386 | 0.0 | 83.56 Neigh | 0.032326 | 0.032326 | 0.032326 | 0.0 | 6.69 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 2.64 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.10 Other | | 0.03377 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 317113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317113 -306.45941 -306.45941 -14.348289 36.610964 114.09437 -193.7502 -306.45941 0 317200 -306.46013 -306.46013 -2.784027 -13.385018 6.1729277 -1.1399909 -306.46013 0 317300 -306.46016 -306.46016 -0.085561282 -0.023459741 0.36350488 -0.59672899 -306.46016 0 317400 -306.46016 -306.46016 -0.72646994 -0.85620604 -0.67923086 -0.64397291 -306.46016 0 317500 -306.46016 -306.46016 -0.0034572966 0.00455198 0.0027664864 -0.017690356 -306.46016 0 317600 -306.46016 -306.46016 1.2210022e-06 -2.9007387e-06 1.543073e-05 -8.8669845e-06 -306.46016 0 317683 -306.46016 -306.46016 -1.7250836e-07 -1.4017653e-07 -6.808397e-08 -3.0926457e-07 -306.46016 0 Loop time of 0.673577 on 1 procs for 570 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 = -306.459408122 -306.460164001 -306.460164001 Force two-norm initial, final = 0.277847 8.52469e-10 Force max component initial, final = 0.229166 3.65904e-10 Final line search alpha, max atom move = 1 3.65904e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57212 | 0.57212 | 0.57212 | 0.0 | 84.94 Neigh | 0.025826 | 0.025826 | 0.025826 | 0.0 | 3.83 Comm | 0.015841 | 0.015841 | 0.015841 | 0.0 | 2.35 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.08 Other | | 0.05917 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 317683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317683 -306.47232 -306.47232 31.593709 77.47979 107.55528 -90.253941 -306.47232 0 317700 -306.47243 -306.47243 0.95707384 8.2469183 -6.2119437 0.83624685 -306.47243 0 317800 -306.47246 -306.47246 -1.2385542 0.034098265 -3.496413 -0.25334785 -306.47246 0 317900 -306.47246 -306.47246 -0.075888516 -0.25408178 -0.57855947 0.6049757 -306.47246 0 318000 -306.47246 -306.47246 0.0046434939 -0.0099605881 0.040163493 -0.016272423 -306.47246 0 318100 -306.47246 -306.47246 0.00013274535 0.00055014859 -0.00026536299 0.00011345044 -306.47246 0 318200 -306.47246 -306.47246 1.0787985e-07 7.130301e-07 1.0954392e-06 -1.4848297e-06 -306.47246 0 318300 -306.47246 -306.47246 1.2206854e-08 2.6078439e-09 -2.3606833e-08 5.7619552e-08 -306.47246 0 318400 -306.47246 -306.47246 9.4914084e-09 6.5684556e-09 -1.59349e-09 2.349926e-08 -306.47246 0 318432 -306.47246 -306.47246 1.6740604e-08 1.2955461e-08 7.055626e-09 3.0210725e-08 -306.47246 0 Loop time of 1.0124 on 1 procs for 749 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 = -306.472324372 -306.472464372 -306.472464372 Force two-norm initial, final = 0.191306 4.13851e-11 Force max component initial, final = 0.1272 3.57368e-11 Final line search alpha, max atom move = 1 3.57368e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90329 | 0.90329 | 0.90329 | 0.0 | 89.22 Neigh | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.14 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 2.00 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.07 Other | | 0.06624 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318432 -306.47372 -306.47372 76.708218 93.590627 96.220706 40.31332 -306.47372 0 318500 -306.47386 -306.47386 -4.5223869 -4.5791421 -6.6243441 -2.3636746 -306.47386 0 318600 -306.47386 -306.47386 -2.1331121 -3.3385552 -2.329471 -0.73131014 -306.47386 0 318700 -306.47386 -306.47386 -1.3007485 -2.2020741 -1.1918695 -0.50830201 -306.47386 0 318800 -306.47387 -306.47387 0.58669311 0.27320781 -0.62982381 2.1166953 -306.47387 0 318900 -306.47387 -306.47387 0.14415408 -0.20709967 0.33096102 0.3086009 -306.47387 0 319000 -306.47387 -306.47387 0.053096096 0.09914802 -0.077490023 0.13763029 -306.47387 0 319100 -306.47387 -306.47387 0.053015082 0.0051166594 0.013423594 0.14050499 -306.47387 0 319200 -306.47387 -306.47387 -0.00025106355 -0.0045201161 0.0052721663 -0.0015052409 -306.47387 0 319300 -306.47387 -306.47387 -3.7972184e-06 -2.4240163e-06 -1.6531449e-05 7.5638098e-06 -306.47387 0 319400 -306.47387 -306.47387 1.7068147e-09 6.6675844e-09 1.414586e-09 -2.9617263e-09 -306.47387 0 319500 -306.47387 -306.47387 -1.1649297e-09 -7.6267659e-09 6.1825305e-09 -2.0505536e-09 -306.47387 0 319521 -306.47387 -306.47387 -1.8708235e-09 1.1421998e-09 -1.4028294e-09 -5.3518408e-09 -306.47387 0 Loop time of 0.953814 on 1 procs for 1089 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.473721636 -306.473866683 -306.473866683 Force two-norm initial, final = 0.170436 7.96098e-12 Force max component initial, final = 0.113795 6.3301e-12 Final line search alpha, max atom move = 1 6.3301e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82919 | 0.82919 | 0.82919 | 0.0 | 86.93 Neigh | 0.011142 | 0.011142 | 0.011142 | 0.0 | 1.17 Comm | 0.027841 | 0.027841 | 0.027841 | 0.0 | 2.92 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.11 Other | | 0.08442 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 319521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319521 -306.46329 -306.46329 113.67552 90.425146 81.466511 169.1349 -306.46329 0 319600 -306.46418 -306.46418 -38.768851 -14.107615 -48.590701 -53.608237 -306.46418 0 319700 -306.4642 -306.4642 -0.3356284 -0.80111519 -2.0076599 1.8018899 -306.4642 0 319800 -306.4642 -306.4642 -0.025683712 -0.024841125 -0.029816437 -0.022393576 -306.4642 0 319900 -306.4642 -306.4642 7.0683436e-06 -9.9678909e-06 2.3322879e-05 7.8500427e-06 -306.4642 0 320000 -306.4642 -306.4642 -8.05299e-08 -2.9048416e-06 -6.0788206e-07 3.271134e-06 -306.4642 0 320100 -306.4642 -306.4642 1.0091233e-09 3.1054651e-09 1.1793286e-09 -1.2574238e-09 -306.4642 0 320128 -306.4642 -306.4642 2.380118e-09 2.0236777e-09 1.696194e-09 3.4204823e-09 -306.4642 0 Loop time of 0.54704 on 1 procs for 607 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 = -306.463291997 -306.464204421 -306.464204421 Force two-norm initial, final = 0.264167 6.821e-12 Force max component initial, final = 0.200051 4.04577e-12 Final line search alpha, max atom move = 1 4.04577e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.443 | 0.443 | 0.443 | 0.0 | 80.98 Neigh | 0.028737 | 0.028737 | 0.028737 | 0.0 | 5.25 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.09 Other | | 0.05918 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 74 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 : 320128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320128 -306.444 -306.444 135.17478 73.831182 63.025812 268.66734 -306.444 0 320200 -306.446 -306.446 8.0436626 7.3593 30.135583 -13.363895 -306.446 0 320300 -306.44605 -306.44605 0.9635498 1.1823886 0.9231072 0.78515357 -306.44605 0 320400 -306.44605 -306.44605 0.10956452 0.11418462 0.10992364 0.10458529 -306.44605 0 320500 -306.44605 -306.44605 -0.020513823 -0.016576649 -0.020042902 -0.024921917 -306.44605 0 320600 -306.44605 -306.44605 -2.2922753e-05 1.1834741e-05 -4.3888682e-05 -3.6714316e-05 -306.44605 0 320700 -306.44605 -306.44605 -1.0494905e-06 -1.0366576e-05 5.0953504e-06 2.1227541e-06 -306.44605 0 320800 -306.44605 -306.44605 -3.9246321e-08 5.3179244e-07 -9.2393763e-07 2.7440622e-07 -306.44605 0 320845 -306.44605 -306.44605 -2.4250956e-08 -2.3577835e-08 -1.9180542e-08 -2.9994493e-08 -306.44605 0 Loop time of 0.654018 on 1 procs for 717 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 = -306.44400217 -306.446052933 -306.446052933 Force two-norm initial, final = 0.367097 5.75701e-11 Force max component initial, final = 0.31785 3.54828e-11 Final line search alpha, max atom move = 1 3.54828e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53391 | 0.53391 | 0.53391 | 0.0 | 81.63 Neigh | 0.041889 | 0.041889 | 0.041889 | 0.0 | 6.40 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 3.06 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.10 Other | | 0.05743 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 98 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320845 -306.42021 -306.42021 138.75894 50.520797 40.512145 325.24387 -306.42021 0 320900 -306.42307 -306.42307 -34.348946 -19.426988 -58.44077 -25.179081 -306.42307 0 321000 -306.42319 -306.42319 1.5150374 0.45970113 1.0990291 2.986382 -306.42319 0 321100 -306.42319 -306.42319 0.73693454 1.2220481 1.3544341 -0.36567853 -306.42319 0 321200 -306.42319 -306.42319 -0.12516608 -0.4602872 0.1122219 -0.027432946 -306.42319 0 321300 -306.42319 -306.42319 -0.0058445945 -0.00051933403 0.010346278 -0.027360728 -306.42319 0 321400 -306.42319 -306.42319 0.0037253567 0.00056714216 0.0030369555 0.0075719723 -306.42319 0 321481 -306.42319 -306.42319 0.00093950383 0.0014110555 0.00083326573 0.00057419028 -306.42319 0 Loop time of 0.609521 on 1 procs for 636 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 = -306.420208648 -306.423193659 -306.423193659 Force two-norm initial, final = 0.430433 2.06969e-06 Force max component initial, final = 0.384894 1.67053e-06 Final line search alpha, max atom move = 1 1.67053e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50942 | 0.50942 | 0.50942 | 0.0 | 83.58 Neigh | 0.032844 | 0.032844 | 0.032844 | 0.0 | 5.39 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 2.88 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.04901 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321481 -306.39571 -306.39571 128.39165 27.062539 14.996497 343.1159 -306.39571 0 321500 -306.39875 -306.39875 -16.159563 -26.445316 -5.941444 -16.091928 -306.39875 0 321600 -306.39908 -306.39908 21.320805 35.438863 6.7880678 21.735484 -306.39908 0 321700 -306.39911 -306.39911 -0.14638504 0.059732471 -0.25901312 -0.23987446 -306.39911 0 321800 -306.39911 -306.39911 0.0014425612 0.052572936 -0.25150294 0.20325769 -306.39911 0 321900 -306.39911 -306.39911 5.5698925e-05 -0.00012875569 -0.00077533221 0.0010711847 -306.39911 0 322000 -306.39911 -306.39911 4.3735296e-08 -7.2515383e-08 3.4795802e-07 -1.4423675e-07 -306.39911 0 322043 -306.39911 -306.39911 3.574378e-08 7.795265e-08 3.1751921e-08 -2.4732323e-09 -306.39911 0 Loop time of 0.459232 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.395706142 -306.399110544 -306.399110544 Force two-norm initial, final = 0.451531 1.02039e-10 Force max component initial, final = 0.406168 9.2314e-11 Final line search alpha, max atom move = 1 9.2314e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39607 | 0.39607 | 0.39607 | 0.0 | 86.25 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 2.39 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 2.87 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.11 Other | | 0.03839 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 322043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322043 -306.37296 -306.37296 114.51057 13.616464 -9.1762043 339.09145 -306.37296 0 322100 -306.37618 -306.37618 -2.731972 -3.8361568 -3.6921778 -0.66758161 -306.37618 0 322200 -306.37633 -306.37633 -0.4080113 -0.91899985 0.11629856 -0.42133261 -306.37633 0 322300 -306.37633 -306.37633 0.16925066 0.34136353 -0.39467017 0.56105862 -306.37633 0 322400 -306.37633 -306.37633 0.1505254 0.06677324 0.24883039 0.13597257 -306.37633 0 322500 -306.37633 -306.37633 0.00023697022 7.6956979e-05 -0.0016504554 0.0022844091 -306.37633 0 322600 -306.37633 -306.37633 0.0018859945 0.0014083963 0.0014938981 0.002755689 -306.37633 0 322700 -306.37633 -306.37633 7.6805245e-06 -2.4749294e-07 1.9776539e-05 3.5125277e-06 -306.37633 0 322800 -306.37633 -306.37633 -5.365095e-08 2.8987617e-07 -4.2243645e-07 -2.8392563e-08 -306.37633 0 322900 -306.37633 -306.37633 4.9291337e-08 7.7975304e-08 -3.7875443e-09 7.3686251e-08 -306.37633 0 323000 -306.37633 -306.37633 -7.7910745e-11 -3.1451607e-09 -6.6083482e-11 2.9775119e-09 -306.37633 0 323100 -306.37633 -306.37633 1.1471264e-10 1.5330782e-09 -5.502973e-10 -6.3864295e-10 -306.37633 0 323130 -306.37633 -306.37633 1.4629817e-09 2.5594753e-09 1.3600777e-09 4.6939191e-10 -306.37633 0 Loop time of 1.15563 on 1 procs for 1087 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 = -306.372964208 -306.376327446 -306.376327446 Force two-norm initial, final = 0.447698 3.57446e-12 Force max component initial, final = 0.401521 3.03176e-12 Final line search alpha, max atom move = 1 3.03176e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98853 | 0.98853 | 0.98853 | 0.0 | 85.54 Neigh | 0.027401 | 0.027401 | 0.027401 | 0.0 | 2.37 Comm | 0.028473 | 0.028473 | 0.028473 | 0.0 | 2.46 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.09 Other | | 0.11 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 323130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323130 -306.35321 -306.35321 113.53869 34.171087 -27.316473 333.76145 -306.35321 0 323200 -306.35626 -306.35626 13.041617 8.9387066 20.417262 9.7688818 -306.35626 0 323300 -306.35631 -306.35631 0.53937593 -1.1356348 1.6343528 1.1194098 -306.35631 0 323400 -306.35631 -306.35631 0.3024681 0.65283179 0.40403354 -0.14946102 -306.35631 0 323500 -306.35631 -306.35631 -0.0150886 0.014187997 0.0051056764 -0.064559474 -306.35631 0 323600 -306.35631 -306.35631 0.0029264524 0.0060821318 -0.013349559 0.016046784 -306.35631 0 323700 -306.35631 -306.35631 0.0094445572 0.0083636848 0.00099720757 0.018972779 -306.35631 0 323800 -306.35631 -306.35631 0.02789648 0.0029652037 0.036876929 0.043847309 -306.35631 0 323900 -306.35631 -306.35631 0.0011996041 0.00099113541 0.0014628836 0.0011447932 -306.35631 0 324000 -306.35631 -306.35631 8.2413652e-07 2.461139e-06 -9.7574584e-08 1.0884512e-07 -306.35631 0 324100 -306.35631 -306.35631 9.040981e-09 8.3702558e-08 -4.471174e-08 -1.1867875e-08 -306.35631 0 324114 -306.35631 -306.35631 6.5034539e-09 -9.3970079e-09 2.2809422e-08 6.0979473e-09 -306.35631 0 Loop time of 1.37556 on 1 procs for 984 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 = -306.353211247 -306.356314093 -306.356314093 Force two-norm initial, final = 0.442363 3.09905e-11 Force max component initial, final = 0.395314 2.70251e-11 Final line search alpha, max atom move = 1 2.70251e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2049 | 1.2049 | 1.2049 | 0.0 | 87.59 Neigh | 0.03246 | 0.03246 | 0.03246 | 0.0 | 2.36 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 1.91 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.07 Other | | 0.1107 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 324114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324114 -306.33681 -306.33681 125.80927 81.950103 -39.469995 334.94769 -306.33681 0 324200 -306.33955 -306.33955 0.020037983 -2.5399059 0.91347342 1.6865464 -306.33955 0 324300 -306.33957 -306.33957 0.93857194 0.99989892 1.3738492 0.44196769 -306.33957 0 324400 -306.33957 -306.33957 1.7926132 1.9293729 3.0696994 0.37876735 -306.33957 0 324500 -306.33957 -306.33957 0.11452477 1.0743263 -1.8820024 1.1512504 -306.33957 0 324600 -306.33957 -306.33957 -0.359081 -0.4710055 -0.23365033 -0.37258717 -306.33957 0 324700 -306.33957 -306.33957 -0.073524533 -0.075578829 -0.083748098 -0.061246673 -306.33957 0 324736 -306.33957 -306.33957 -0.0013208833 -0.0010432274 -0.0024213184 -0.00049810418 -306.33957 0 Loop time of 0.582639 on 1 procs for 622 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 = -306.336814856 -306.339573405 -306.339573405 Force two-norm initial, final = 0.448949 1.01699e-05 Force max component initial, final = 0.39682 2.8697e-06 Final line search alpha, max atom move = 1 2.8697e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46879 | 0.46879 | 0.46879 | 0.0 | 80.46 Neigh | 0.048187 | 0.048187 | 0.048187 | 0.0 | 8.27 Comm | 0.017827 | 0.017827 | 0.017827 | 0.0 | 3.06 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.10 Other | | 0.04715 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 324736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324736 -306.32373 -306.32373 137.02031 126.09556 -47.30665 332.27202 -306.32373 0 324800 -306.32599 -306.32599 11.97777 6.9862833 15.23939 13.707635 -306.32599 0 324900 -306.32605 -306.32605 0.2238327 0.26293749 0.24134588 0.16721472 -306.32605 0 325000 -306.32605 -306.32605 0.0286412 -0.02447484 -0.015820259 0.1262187 -306.32605 0 325100 -306.32605 -306.32605 -0.0085715552 -0.0076270815 -0.0048270006 -0.013260583 -306.32605 0 325200 -306.32605 -306.32605 0.0030836611 0.00065832277 0.0010176876 0.0075749729 -306.32605 0 325300 -306.32605 -306.32605 -4.569223e-05 4.1412947e-05 -3.4124671e-05 -0.00014436497 -306.32605 0 325400 -306.32605 -306.32605 -1.2856542e-05 -0.000177618 1.5555118e-07 0.00013889282 -306.32605 0 325500 -306.32605 -306.32605 6.4415149e-07 -2.7817689e-07 6.9466256e-07 1.5159688e-06 -306.32605 0 325600 -306.32605 -306.32605 -2.5519924e-08 -2.5168513e-08 -4.3459766e-08 -7.9314931e-09 -306.32605 0 325674 -306.32605 -306.32605 -4.9421997e-09 3.7174333e-09 8.9739186e-09 -2.7517951e-08 -306.32605 0 Loop time of 0.859613 on 1 procs for 938 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 = -306.323728497 -306.326050091 -306.326050091 Force two-norm initial, final = 0.45504 3.75868e-11 Force max component initial, final = 0.393753 3.26078e-11 Final line search alpha, max atom move = 1 3.26078e-11 Iterations, force evaluations = 938 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72219 | 0.72219 | 0.72219 | 0.0 | 84.01 Neigh | 0.037444 | 0.037444 | 0.037444 | 0.0 | 4.36 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 2.93 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.10 Other | | 0.07371 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 325674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325674 -306.31368 -306.31368 144.052 156.38996 -49.937027 325.70306 -306.31368 0 325700 -306.31534 -306.31534 -35.285299 -7.0106692 -61.215023 -37.630203 -306.31534 0 325800 -306.31553 -306.31553 0.19027195 -1.6667246 2.4907269 -0.25318649 -306.31553 0 325900 -306.31554 -306.31554 0.35069697 0.81959299 0.82033754 -0.58783963 -306.31554 0 326000 -306.31554 -306.31554 -0.0016287422 -0.014279768 -0.010064977 0.019458519 -306.31554 0 326014 -306.31554 -306.31554 -0.0057235891 -0.023481139 0.048122509 -0.041812137 -306.31554 0 Loop time of 0.622769 on 1 procs for 340 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 = -306.313682327 -306.315544917 -306.315544917 Force two-norm initial, final = 0.454887 0.000102127 Force max component initial, final = 0.386071 5.70677e-05 Final line search alpha, max atom move = 1 5.70677e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5197 | 0.5197 | 0.5197 | 0.0 | 83.45 Neigh | 0.032659 | 0.032659 | 0.032659 | 0.0 | 5.24 Comm | 0.029671 | 0.029671 | 0.029671 | 0.0 | 4.76 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.06 Other | | 0.04031 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 326014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326014 -306.30667 -306.30667 145.86488 170.42606 -45.982807 313.15137 -306.30667 0 326100 -306.30807 -306.30807 0.95335099 0.079871402 2.0792508 0.70093076 -306.30807 0 326200 -306.30808 -306.30808 -0.53748991 -0.40276853 0.049048846 -1.25875 -306.30808 0 326300 -306.30808 -306.30808 -0.16206082 -0.93599272 0.038127422 0.41168284 -306.30808 0 326400 -306.30808 -306.30808 -0.28763396 -0.62481463 -0.35147044 0.1133832 -306.30808 0 326500 -306.30808 -306.30808 -0.021451385 0.01438674 -0.010212081 -0.068528813 -306.30808 0 326600 -306.30808 -306.30808 -0.028932787 -0.037809249 -0.026995098 -0.021994015 -306.30808 0 326700 -306.30808 -306.30808 -0.010229145 0.0060497466 -0.017903876 -0.018833307 -306.30808 0 326800 -306.30808 -306.30808 0.0025754345 0.0031089668 0.005940643 -0.0013233062 -306.30808 0 326900 -306.30808 -306.30808 -1.0049947e-05 1.448959e-06 -2.7728647e-05 -3.8701532e-06 -306.30808 0 326948 -306.30808 -306.30808 -2.3617737e-06 -2.3326124e-06 -3.5832803e-06 -1.1694283e-06 -306.30808 0 Loop time of 0.985292 on 1 procs for 934 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 = -306.306668874 -306.308080605 -306.308080605 Force two-norm initial, final = 0.442018 5.35506e-09 Force max component initial, final = 0.371292 4.25049e-09 Final line search alpha, max atom move = 1 4.25049e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84683 | 0.84683 | 0.84683 | 0.0 | 85.95 Neigh | 0.012343 | 0.012343 | 0.012343 | 0.0 | 1.25 Comm | 0.042144 | 0.042144 | 0.042144 | 0.0 | 4.28 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.10 Other | | 0.08284 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 326948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326948 -306.30269 -306.30269 133.81822 162.67379 -37.65838 276.43926 -306.30269 0 327000 -306.30356 -306.30356 39.831614 83.3311 36.243202 -0.079461336 -306.30356 0 327100 -306.30362 -306.30362 1.6283309 3.9627544 -1.0174184 1.9396566 -306.30362 0 327200 -306.30362 -306.30362 0.073216355 0.081609577 0.1535325 -0.015493011 -306.30362 0 327300 -306.30362 -306.30362 -0.0047476414 -0.0042028963 -0.0055792867 -0.0044607411 -306.30362 0 327400 -306.30362 -306.30362 2.6117672e-05 9.9467504e-05 -7.2237813e-06 -1.3890706e-05 -306.30362 0 327470 -306.30362 -306.30362 -2.3022217e-07 -5.1328911e-07 -7.75856e-09 -1.6961884e-07 -306.30362 0 Loop time of 0.501722 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302689426 -306.303621597 -306.303621597 Force two-norm initial, final = 0.393471 7.71291e-10 Force max component initial, final = 0.32785 6.08791e-10 Final line search alpha, max atom move = 1 6.08791e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42844 | 0.42844 | 0.42844 | 0.0 | 85.39 Neigh | 0.012032 | 0.012032 | 0.012032 | 0.0 | 2.40 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 2.95 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.11 Other | | 0.04577 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 327470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327470 -306.30096 -306.30096 108.07917 135.3394 -29.322406 218.22052 -306.30096 0 327500 -306.30139 -306.30139 -5.1719636 -2.4146387 -0.089218061 -13.012034 -306.30139 0 327600 -306.30146 -306.30146 1.7716805 -0.80895776 3.534765 2.5892341 -306.30146 0 327700 -306.30146 -306.30146 1.8217968 0.54999617 2.4866387 2.4287555 -306.30146 0 327800 -306.30146 -306.30146 0.52541899 0.88892984 0.50486177 0.18246537 -306.30146 0 327900 -306.30146 -306.30146 -0.39683558 -0.22395866 -0.60835165 -0.35819642 -306.30146 0 328000 -306.30146 -306.30146 0.00066129748 -0.00010536924 -0.00022761974 0.0023168814 -306.30146 0 328100 -306.30146 -306.30146 0.00017955599 0.00047658007 -0.00057010478 0.00063219269 -306.30146 0 328200 -306.30146 -306.30146 -3.2392906e-05 -3.2325484e-05 -3.1548078e-05 -3.3305154e-05 -306.30146 0 328300 -306.30146 -306.30146 5.252023e-08 9.1038885e-08 -1.8669728e-08 8.5191534e-08 -306.30146 0 328306 -306.30146 -306.30146 2.9836938e-08 3.4011919e-08 2.7019667e-08 2.8479229e-08 -306.30146 0 Loop time of 0.927147 on 1 procs for 836 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 = -306.300963313 -306.301461064 -306.301461064 Force two-norm initial, final = 0.312711 7.53503e-11 Force max component initial, final = 0.258864 4.03487e-11 Final line search alpha, max atom move = 1 4.03487e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80157 | 0.80157 | 0.80157 | 0.0 | 86.46 Neigh | 0.019547 | 0.019547 | 0.019547 | 0.0 | 2.11 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 2.54 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.08141 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328306 -306.30022 -306.30022 73.313435 90.793375 -21.679802 150.82673 -306.30022 0 328400 -306.30041 -306.30041 -0.36874021 -0.27526523 -0.73524848 -0.095706926 -306.30041 0 328500 -306.30041 -306.30041 -0.20449334 -0.27483901 -0.080650618 -0.2579904 -306.30041 0 328600 -306.30041 -306.30041 -0.026397826 -0.062340787 -0.011800831 -0.0050518595 -306.30041 0 328700 -306.30041 -306.30041 -0.0015149983 0.010055974 0.024189542 -0.038790511 -306.30041 0 328800 -306.30041 -306.30041 1.7384241e-05 -4.3708611e-05 -5.5044534e-05 0.00015090587 -306.30041 0 328900 -306.30041 -306.30041 7.9880332e-07 1.0176325e-05 1.6770825e-05 -2.4550741e-05 -306.30041 0 329000 -306.30041 -306.30041 4.5593339e-08 2.718954e-08 4.9662238e-08 5.992824e-08 -306.30041 0 329100 -306.30041 -306.30041 2.5923672e-08 1.7052631e-08 3.3660319e-08 2.7058064e-08 -306.30041 0 329106 -306.30041 -306.30041 1.3000027e-08 4.3980833e-09 1.2610293e-08 2.1991706e-08 -306.30041 0 Loop time of 0.774093 on 1 procs for 800 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 = -306.300224551 -306.300414401 -306.300414401 Force two-norm initial, final = 0.21307 3.9318e-11 Force max component initial, final = 0.178951 2.60919e-11 Final line search alpha, max atom move = 1 2.60919e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66752 | 0.66752 | 0.66752 | 0.0 | 86.23 Neigh | 0.019027 | 0.019027 | 0.019027 | 0.0 | 2.46 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 2.76 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.06523 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329106 -306.29967 -306.29967 34.031742 37.674943 -12.415473 76.835757 -306.29967 0 329200 -306.29971 -306.29971 1.7519365 2.9796818 -1.9048023 4.18093 -306.29971 0 329300 -306.29971 -306.29971 0.28077874 0.30577256 0.29798089 0.23858278 -306.29971 0 329400 -306.29971 -306.29971 0.16659409 0.1701483 0.099793742 0.22984024 -306.29971 0 329500 -306.29971 -306.29971 0.34422558 0.58472087 0.20955754 0.23839833 -306.29971 0 329600 -306.29971 -306.29971 0.0018686177 -0.00057486052 0.001526819 0.0046538946 -306.29971 0 329700 -306.29971 -306.29971 0.00062737404 -6.2315856e-05 0.000854695 0.001089743 -306.29971 0 329761 -306.29971 -306.29971 2.8052746e-06 -3.3600662e-05 2.3163341e-05 1.8853145e-05 -306.29971 0 Loop time of 0.618789 on 1 procs for 655 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 = -306.299671949 -306.299707106 -306.299707106 Force two-norm initial, final = 0.103219 5.91927e-08 Force max component initial, final = 0.0911739 3.98718e-08 Final line search alpha, max atom move = 1 3.98718e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53096 | 0.53096 | 0.53096 | 0.0 | 85.81 Neigh | 0.014041 | 0.014041 | 0.014041 | 0.0 | 2.27 Comm | 0.017561 | 0.017561 | 0.017561 | 0.0 | 2.84 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.11 Other | | 0.0554 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 329761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329761 -306.29931 -306.29931 -8.3891933 -17.667677 -2.9999815 -4.4999216 -306.29931 0 329800 -306.29936 -306.29936 -0.50896027 -1.6776335 -0.34884968 0.49960243 -306.29936 0 329900 -306.29936 -306.29936 0.10814227 0.38879455 -0.041978231 -0.02238952 -306.29936 0 330000 -306.29936 -306.29936 0.42450911 0.51144183 0.29979305 0.46229244 -306.29936 0 330100 -306.29936 -306.29936 0.17980926 0.42973355 0.22887916 -0.11918492 -306.29936 0 330200 -306.29936 -306.29936 -0.11332883 -0.13213416 -0.09271225 -0.11514007 -306.29936 0 330281 -306.29936 -306.29936 -1.2364646e-05 -9.3424422e-05 0.00032451992 -0.00026818943 -306.29936 0 Loop time of 0.548084 on 1 procs for 520 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 = -306.299311563 -306.2993637 -306.2993637 Force two-norm initial, final = 0.0351909 5.34504e-07 Force max component initial, final = 0.0209657 3.8509e-07 Final line search alpha, max atom move = 1 3.8509e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48004 | 0.48004 | 0.48004 | 0.0 | 87.59 Neigh | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.18 Comm | 0.014613 | 0.014613 | 0.014613 | 0.0 | 2.67 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.10 Other | | 0.05184 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 330281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330281 -306.29995 -306.29995 -52.80955 -70.319918 4.947486 -93.056219 -306.29995 0 330300 -306.30018 -306.30018 -1.637477 2.5506943 -7.0230434 -0.44008178 -306.30018 0 330400 -306.30022 -306.30022 -0.81725282 -0.050766807 -1.3915406 -1.0094511 -306.30022 0 330500 -306.30022 -306.30022 -0.48956126 -0.16945563 -0.79350979 -0.50571835 -306.30022 0 330600 -306.30022 -306.30022 -0.57436308 -0.55402077 -0.24549604 -0.92357242 -306.30022 0 330700 -306.30022 -306.30022 0.00021477071 0.031774675 -0.037664309 0.0065339464 -306.30022 0 330800 -306.30022 -306.30022 0.003140831 0.0033286233 0.003097707 0.0029961628 -306.30022 0 330900 -306.30022 -306.30022 -0.00018511857 -0.00019051547 -0.00019369869 -0.00017114156 -306.30022 0 331000 -306.30022 -306.30022 -5.0607888e-06 -5.1949551e-06 -5.7107594e-06 -4.2766519e-06 -306.30022 0 331100 -306.30022 -306.30022 -7.9770927e-10 -3.7625685e-09 -3.6045577e-09 4.9739984e-09 -306.30022 0 331149 -306.30022 -306.30022 3.5353576e-09 3.6572816e-09 2.9159045e-09 4.0328869e-09 -306.30022 0 Loop time of 0.972437 on 1 procs for 868 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 = -306.299946107 -306.300217177 -306.300217177 Force two-norm initial, final = 0.148819 9.16163e-12 Force max component initial, final = 0.110424 4.78546e-12 Final line search alpha, max atom move = 1 4.78546e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84299 | 0.84299 | 0.84299 | 0.0 | 86.69 Neigh | 0.023329 | 0.023329 | 0.023329 | 0.0 | 2.40 Comm | 0.024496 | 0.024496 | 0.024496 | 0.0 | 2.52 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.10 Other | | 0.08052 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 331149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331149 -306.30272 -306.30272 -93.967127 -114.74125 14.170525 -181.33065 -306.30272 0 331200 -306.3034 -306.3034 -0.17119654 2.0281424 -0.64706401 -1.894668 -306.3034 0 331300 -306.30342 -306.30342 -1.3567334 -1.4020345 -1.4910849 -1.1770808 -306.30342 0 331400 -306.30342 -306.30342 0.17508937 0.50272325 -0.33151953 0.3540644 -306.30342 0 331500 -306.30342 -306.30342 0.15896079 0.32180693 0.13037817 0.024697284 -306.30342 0 331600 -306.30342 -306.30342 0.0017779389 8.1846939e-06 0.00098335942 0.0043422725 -306.30342 0 331700 -306.30342 -306.30342 0.0033600151 0.005156847 0.0063979836 -0.0014747853 -306.30342 0 331800 -306.30342 -306.30342 9.9962226e-06 2.7653005e-05 0.0001010506 -9.8714937e-05 -306.30342 0 331900 -306.30342 -306.30342 2.258847e-07 6.2204577e-06 -6.2159823e-06 6.7317869e-07 -306.30342 0 332000 -306.30342 -306.30342 3.5755947e-08 4.7929199e-08 -4.9983099e-09 6.4336953e-08 -306.30342 0 332100 -306.30342 -306.30342 1.0289795e-09 3.6719763e-09 4.2272386e-09 -4.8122763e-09 -306.30342 0 332190 -306.30342 -306.30342 -7.3447952e-10 -6.417594e-10 -6.5120644e-10 -9.1047272e-10 -306.30342 0 Loop time of 0.973379 on 1 procs for 1041 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 = -306.302723449 -306.303422172 -306.303422172 Force two-norm initial, final = 0.267791 2.10077e-12 Force max component initial, final = 0.215151 1.08028e-12 Final line search alpha, max atom move = 1 1.08028e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84113 | 0.84113 | 0.84113 | 0.0 | 86.41 Neigh | 0.012705 | 0.012705 | 0.012705 | 0.0 | 1.31 Comm | 0.02821 | 0.02821 | 0.02821 | 0.0 | 2.90 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.11 Other | | 0.09009 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 332190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332190 -306.30848 -306.30848 -127.83434 -146.13086 24.573207 -261.94536 -306.30848 0 332200 -306.30937 -306.30937 -8.4099321 53.529404 -146.84205 68.082849 -306.30937 0 332300 -306.30978 -306.30978 1.3655266 1.2511756 1.3718902 1.473514 -306.30978 0 332400 -306.30978 -306.30978 0.33690669 0.49204804 0.43057717 0.088094868 -306.30978 0 332500 -306.30978 -306.30978 0.40570383 -0.029862432 0.61618866 0.63078528 -306.30978 0 332600 -306.30978 -306.30978 -0.1214456 -0.22837354 0.42681017 -0.56277343 -306.30978 0 332700 -306.30978 -306.30978 0.00025773195 0.20501356 -0.0045058924 -0.19973447 -306.30978 0 332800 -306.30978 -306.30978 -7.6756528e-05 -0.00031232578 8.1814966e-05 2.4122973e-07 -306.30978 0 332900 -306.30978 -306.30978 -3.4759808e-05 -6.0125075e-05 -1.4697731e-05 -2.945662e-05 -306.30978 0 332934 -306.30978 -306.30978 -1.2424074e-07 -2.4542448e-07 1.3559909e-07 -2.6289682e-07 -306.30978 0 Loop time of 0.699014 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308479966 -306.309781085 -306.309781085 Force two-norm initial, final = 0.372717 5.16573e-09 Force max component initial, final = 0.310743 1.70601e-09 Final line search alpha, max atom move = 1 1.70601e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5888 | 0.5888 | 0.5888 | 0.0 | 84.23 Neigh | 0.02563 | 0.02563 | 0.02563 | 0.0 | 3.67 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 3.05 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.11 Other | | 0.06237 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 332934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332934 -306.3181 -306.3181 -153.8485 -156.55453 31.300048 -336.29103 -306.3181 0 333000 -306.32007 -306.32007 -2.0579091 8.6495133 -10.958088 -3.8651529 -306.32007 0 333100 -306.32014 -306.32014 0.42853916 0.22445061 1.4555373 -0.39437041 -306.32014 0 333200 -306.32014 -306.32014 -0.16886683 -0.075520625 -0.13744568 -0.29363418 -306.32014 0 333300 -306.32014 -306.32014 -0.93447385 -1.0022909 -0.84505218 -0.95607851 -306.32014 0 333400 -306.32014 -306.32014 -0.0016585237 -0.022465379 0.005954258 0.01153555 -306.32014 0 333433 -306.32014 -306.32014 0.00094746907 0.00058702111 0.0015567882 0.00069859785 -306.32014 0 Loop time of 0.513341 on 1 procs for 499 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 = -306.318097015 -306.32014458 -306.32014458 Force two-norm initial, final = 0.460578 4.40588e-06 Force max component initial, final = 0.398836 1.8454e-06 Final line search alpha, max atom move = 1 1.8454e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41249 | 0.41249 | 0.41249 | 0.0 | 80.35 Neigh | 0.038476 | 0.038476 | 0.038476 | 0.0 | 7.50 Comm | 0.016724 | 0.016724 | 0.016724 | 0.0 | 3.26 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.10 Other | | 0.04505 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333433 -306.33296 -306.33296 -174.73443 -145.69729 29.820177 -408.32619 -306.33296 0 333500 -306.33576 -306.33576 -31.083753 -18.295164 -16.252722 -58.703373 -306.33576 0 333600 -306.33589 -306.33589 0.53074733 0.88324728 -3.5731931 4.2821878 -306.33589 0 333700 -306.33589 -306.33589 0.93027562 0.81762033 0.61382887 1.3593777 -306.33589 0 333800 -306.33589 -306.33589 0.093504251 0.26454257 0.0046487876 0.011321395 -306.33589 0 333900 -306.33589 -306.33589 0.015136835 0.018335169 -0.34450464 0.37157998 -306.33589 0 334000 -306.33589 -306.33589 -0.001792739 -0.02212238 0.0039536828 0.01279048 -306.33589 0 334100 -306.33589 -306.33589 0.00095441461 0.0010142385 0.00093507272 0.00091393258 -306.33589 0 334200 -306.33589 -306.33589 -3.1453784e-09 2.8361843e-07 -5.1006316e-07 2.1700859e-07 -306.33589 0 334300 -306.33589 -306.33589 5.5404778e-09 2.1209472e-08 -2.8357448e-08 2.3769409e-08 -306.33589 0 334302 -306.33589 -306.33589 6.5016228e-09 6.2521991e-09 7.46215e-09 5.7905192e-09 -306.33589 0 Loop time of 0.846843 on 1 procs for 869 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 = -306.33295904 -306.335890669 -306.335890669 Force two-norm initial, final = 0.537677 1.49249e-11 Force max component initial, final = 0.484117 8.84213e-12 Final line search alpha, max atom move = 1 8.84213e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69952 | 0.69952 | 0.69952 | 0.0 | 82.60 Neigh | 0.044341 | 0.044341 | 0.044341 | 0.0 | 5.24 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 3.09 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.11 Other | | 0.0757 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 334302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334302 -306.35493 -306.35493 -192.17394 -116.93506 18.455192 -478.04195 -306.35493 0 334400 -306.35879 -306.35879 -3.803785 -1.6974285 -6.3572815 -3.3566451 -306.35879 0 334500 -306.35884 -306.35884 -0.25146101 -0.31364108 0.65634333 -1.0970853 -306.35884 0 334600 -306.35884 -306.35884 -0.39504784 -0.52520546 0.0818757 -0.74181375 -306.35884 0 334700 -306.35884 -306.35884 0.038613028 0.023969959 0.046161407 0.045707717 -306.35884 0 334800 -306.35884 -306.35884 0.015109085 0.012504469 0.01699507 0.015827715 -306.35884 0 334843 -306.35884 -306.35884 0.0080372497 0.01088392 0.0075023147 0.0057255147 -306.35884 0 Loop time of 0.5623 on 1 procs for 541 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 = -306.354931629 -306.358843653 -306.358843653 Force two-norm initial, final = 0.609121 1.87172e-05 Force max component initial, final = 0.566568 1.28948e-05 Final line search alpha, max atom move = 1 1.28948e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44771 | 0.44771 | 0.44771 | 0.0 | 79.62 Neigh | 0.047004 | 0.047004 | 0.047004 | 0.0 | 8.36 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 3.23 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.10 Other | | 0.04876 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 334843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334843 -306.38579 -306.38579 -209.89433 -85.146871 -2.4369048 -542.09922 -306.38579 0 334900 -306.39049 -306.39049 -6.4851194 6.1035457 -21.224306 -4.3345979 -306.39049 0 335000 -306.39066 -306.39066 2.7848447 -2.7579692 5.7670245 5.3454787 -306.39066 0 335100 -306.39066 -306.39066 1.2604696 3.2963283 0.55430999 -0.069229606 -306.39066 0 335200 -306.39066 -306.39066 0.41107994 1.3800115 -0.68606624 0.53929451 -306.39066 0 335300 -306.39066 -306.39066 -0.022152827 -0.023156355 -0.011668062 -0.031634065 -306.39066 0 335400 -306.39066 -306.39066 -0.0034770989 -0.021133021 0.020398169 -0.0096964451 -306.39066 0 335500 -306.39066 -306.39066 -0.002314163 -0.024272116 0.0094564721 0.0078731552 -306.39066 0 335517 -306.39066 -306.39066 0.017940302 0.021607292 0.014859513 0.017354102 -306.39066 0 Loop time of 0.677654 on 1 procs for 674 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 = -306.385792129 -306.39066428 -306.39066428 Force two-norm initial, final = 0.67774 3.93136e-05 Force max component initial, final = 0.642225 2.5586e-05 Final line search alpha, max atom move = 1 2.5586e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57377 | 0.57377 | 0.57377 | 0.0 | 84.67 Neigh | 0.020374 | 0.020374 | 0.020374 | 0.0 | 3.01 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 3.00 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.06236 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 335517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335517 -306.42611 -306.42611 -231.72396 -73.081087 -30.789555 -591.30125 -306.42611 0 335600 -306.43157 -306.43157 32.514787 64.187713 58.022881 -24.666235 -306.43157 0 335700 -306.43165 -306.43165 2.0164986 2.2699673 2.0951008 1.6844277 -306.43165 0 335800 -306.43165 -306.43165 0.75502687 0.13896837 1.3402325 0.78587976 -306.43165 0 335900 -306.43165 -306.43165 -0.32021302 -0.37804622 -0.36365422 -0.21893862 -306.43165 0 335956 -306.43165 -306.43165 -0.040430427 -0.027206825 -0.052655409 -0.041429047 -306.43165 0 Loop time of 0.460633 on 1 procs for 439 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 = -306.426105258 -306.431650769 -306.431650769 Force two-norm initial, final = 0.735226 0.000131441 Force max component initial, final = 0.700204 6.23132e-05 Final line search alpha, max atom move = 1 6.23132e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35607 | 0.35607 | 0.35607 | 0.0 | 77.30 Neigh | 0.049297 | 0.049297 | 0.049297 | 0.0 | 10.70 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 3.30 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.17 Other | | 0.03922 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 335956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335956 -306.47394 -306.47394 -242.92374 -70.710159 -58.807034 -599.25403 -306.47394 0 336000 -306.47897 -306.47897 -6.2175942 -17.317988 3.9057185 -5.240513 -306.47897 0 336100 -306.47935 -306.47935 2.6271851 4.0258702 1.2221199 2.6335654 -306.47935 0 336200 -306.47936 -306.47936 0.3893304 0.00029283408 0.29822809 0.86947027 -306.47936 0 336300 -306.47936 -306.47936 1.0506431 1.1948422 0.54914513 1.407942 -306.47936 0 336400 -306.47936 -306.47936 0.0049574852 0.0052090945 0.0047794705 0.0048838905 -306.47936 0 336500 -306.47936 -306.47936 -1.4627936e-06 -0.00048877828 0.0004366287 4.7761201e-05 -306.47936 0 336600 -306.47936 -306.47936 -9.5410366e-08 9.0774373e-06 -6.097013e-06 -3.2666554e-06 -306.47936 0 336700 -306.47936 -306.47936 3.5868495e-08 1.2101375e-08 3.993024e-08 5.5573871e-08 -306.47936 0 336800 -306.47936 -306.47936 3.8911655e-08 3.9841139e-08 5.5662203e-08 2.1231624e-08 -306.47936 0 336834 -306.47936 -306.47936 5.9936849e-09 6.5955045e-09 4.9667951e-09 6.418755e-09 -306.47936 0 Loop time of 0.854814 on 1 procs for 878 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.473941305 -306.479359354 -306.479359354 Force two-norm initial, final = 0.746001 1.33802e-11 Force max component initial, final = 0.709291 7.80203e-12 Final line search alpha, max atom move = 1 7.80203e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70871 | 0.70871 | 0.70871 | 0.0 | 82.91 Neigh | 0.041198 | 0.041198 | 0.041198 | 0.0 | 4.82 Comm | 0.026313 | 0.026313 | 0.026313 | 0.0 | 3.08 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.10 Other | | 0.07755 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 336834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336834 -306.52402 -306.52402 -232.3521 -68.064692 -80.142623 -548.84897 -306.52402 0 336900 -306.52798 -306.52798 -17.271981 -30.476329 -30.512966 9.1733518 -306.52798 0 337000 -306.52832 -306.52832 6.970826 11.32913 1.916288 7.6670603 -306.52832 0 337100 -306.52833 -306.52833 1.7430581 2.2898522 1.5077494 1.4315726 -306.52833 0 337200 -306.52833 -306.52833 0.31430541 0.30218799 0.4312808 0.20944744 -306.52833 0 337300 -306.52833 -306.52833 -0.0089534647 0.024512972 -0.056603492 0.0052301266 -306.52833 0 337400 -306.52833 -306.52833 0.0025796261 0.031801924 -0.0092381263 -0.014824919 -306.52833 0 337500 -306.52833 -306.52833 -0.0411987 -0.046205785 -0.035382798 -0.042007516 -306.52833 0 337504 -306.52833 -306.52833 -0.021697984 -0.021993244 -0.037084641 -0.0060160657 -306.52833 0 Loop time of 0.702492 on 1 procs for 670 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.52402218 -306.528334003 -306.528334003 Force two-norm initial, final = 0.686922 5.54651e-05 Force max component initial, final = 0.649341 4.38539e-05 Final line search alpha, max atom move = 1 4.38539e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55857 | 0.55857 | 0.55857 | 0.0 | 79.51 Neigh | 0.058984 | 0.058984 | 0.058984 | 0.0 | 8.40 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 3.25 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.10 Other | | 0.06126 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337504 -306.56869 -306.56869 -203.71534 -69.606883 -96.454123 -445.08501 -306.56869 0 337600 -306.57132 -306.57132 -1.4100429 4.0159285 2.8269022 -11.072959 -306.57132 0 337700 -306.57135 -306.57135 -0.56862337 1.2011474 0.49718579 -3.4042033 -306.57135 0 337800 -306.57135 -306.57135 0.27387128 0.36135924 0.19239308 0.26786153 -306.57135 0 337900 -306.57135 -306.57135 0.21217654 0.21937578 0.22721239 0.18994145 -306.57135 0 338000 -306.57135 -306.57135 -0.00065040902 -0.0019420035 -0.00086254949 0.00085332597 -306.57135 0 338100 -306.57135 -306.57135 1.0470071e-05 -0.00020734239 0.00015645312 8.2299485e-05 -306.57135 0 338200 -306.57135 -306.57135 -3.9662732e-06 3.8159558e-06 -6.2081024e-05 4.6366249e-05 -306.57135 0 338300 -306.57135 -306.57135 3.5864874e-10 -9.5702873e-10 4.8869266e-09 -2.8539517e-09 -306.57135 0 338400 -306.57135 -306.57135 -2.2134044e-10 2.5062524e-10 -6.5219357e-10 -2.6245298e-10 -306.57135 0 338429 -306.57135 -306.57135 -7.4672437e-10 -1.2950042e-09 4.3773556e-10 -1.3829045e-09 -306.57135 0 Loop time of 0.899447 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 = -306.568694454 -306.57135087 -306.57135087 Force two-norm initial, final = 0.565003 3.14188e-12 Force max component initial, final = 0.526377 1.63577e-12 Final line search alpha, max atom move = 1 1.63577e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7495 | 0.7495 | 0.7495 | 0.0 | 83.33 Neigh | 0.037935 | 0.037935 | 0.037935 | 0.0 | 4.22 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 3.19 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.10 Other | | 0.08217 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 338429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338429 -306.60047 -306.60047 -161.53971 -75.861467 -108.51432 -300.24335 -306.60047 0 338500 -306.60154 -306.60154 -0.556199 0.16736995 -1.2172633 -0.61870366 -306.60154 0 338600 -306.60157 -306.60157 -1.1524084 -0.72983763 -0.6017655 -2.1256221 -306.60157 0 338700 -306.60157 -306.60157 -1.2607795 -0.49796168 -2.3364588 -0.94791806 -306.60157 0 338800 -306.60157 -306.60157 0.062659652 -0.081552495 0.065584777 0.20394667 -306.60157 0 338900 -306.60157 -306.60157 -0.025097382 -0.031151345 0.020929825 -0.065070627 -306.60157 0 339000 -306.60157 -306.60157 -0.011562155 -0.014635178 -0.026485431 0.0064341448 -306.60157 0 339100 -306.60157 -306.60157 -0.017389711 0.027901055 -0.013453012 -0.066617175 -306.60157 0 339200 -306.60157 -306.60157 0.001407827 0.0031302533 0.00221482 -0.0011215923 -306.60157 0 339300 -306.60157 -306.60157 3.127302e-05 0.0001394324 0.00027984584 -0.00032545918 -306.60157 0 339400 -306.60157 -306.60157 6.5713954e-06 1.0418743e-05 7.7068165e-06 1.588627e-06 -306.60157 0 339458 -306.60157 -306.60157 -8.0900675e-06 -1.1165954e-05 -9.9777154e-06 -3.1265335e-06 -306.60157 0 Loop time of 1.0185 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.600472854 -306.601567511 -306.601567511 Force two-norm initial, final = 0.39979 1.81377e-08 Force max component initial, final = 0.354973 1.31975e-08 Final line search alpha, max atom move = 1 1.31975e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85992 | 0.85992 | 0.85992 | 0.0 | 84.43 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 3.03 Comm | 0.031042 | 0.031042 | 0.031042 | 0.0 | 3.05 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.11 Other | | 0.09538 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339458 -306.61448 -306.61448 -110.49777 -81.948311 -116.3515 -133.19352 -306.61448 0 339500 -306.61464 -306.61464 3.1830699 19.096191 -11.6001 2.0531191 -306.61464 0 339600 -306.61466 -306.61466 -0.39725686 -0.27285316 -0.31832895 -0.60058846 -306.61466 0 339700 -306.61466 -306.61466 -1.5910052 -2.1235722 -2.049355 -0.60008856 -306.61466 0 339800 -306.61466 -306.61466 -0.76102841 -0.91450333 -0.34422805 -1.0243539 -306.61466 0 339900 -306.61466 -306.61466 0.49078478 0.60512641 0.30053739 0.56669055 -306.61466 0 340000 -306.61466 -306.61466 0.10954364 0.12889821 0.083433173 0.11629954 -306.61466 0 340100 -306.61466 -306.61466 0.64145828 0.42600447 0.56165055 0.93671983 -306.61466 0 340200 -306.61466 -306.61466 -0.27723939 -0.32484174 -0.43314174 -0.073734686 -306.61466 0 340300 -306.61466 -306.61466 -0.0022684025 0.14716404 -0.057998536 -0.095970715 -306.61466 0 340400 -306.61466 -306.61466 -0.004138155 -0.0076885118 -0.01338632 0.0086603669 -306.61466 0 340500 -306.61466 -306.61466 -0.0040144402 -0.00036317084 -0.011908434 0.00022828414 -306.61466 0 340565 -306.61466 -306.61466 -2.7650171e-05 -0.0020733476 0.0010837389 0.00090665815 -306.61466 0 Loop time of 1.03926 on 1 procs for 1107 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 = -306.614479003 -306.614660829 -306.614660829 Force two-norm initial, final = 0.233291 3.10304e-06 Force max component initial, final = 0.157438 2.4504e-06 Final line search alpha, max atom move = 1 2.4504e-06 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89404 | 0.89404 | 0.89404 | 0.0 | 86.03 Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 1.37 Comm | 0.031528 | 0.031528 | 0.031528 | 0.0 | 3.03 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.11 Other | | 0.09813 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 340565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340565 -306.60994 -306.60994 -54.623148 -78.782459 -119.03361 33.946619 -306.60994 0 340600 -306.61005 -306.61005 1.9292546 1.3066675 -0.26206702 4.7431632 -306.61005 0 340700 -306.61005 -306.61005 0.037834287 -0.49728005 1.6282475 -1.0174646 -306.61005 0 340800 -306.61005 -306.61005 -0.34393226 -1.4426197 0.19386496 0.21695797 -306.61005 0 340900 -306.61005 -306.61005 0.56275701 0.89057398 0.60375133 0.19394573 -306.61005 0 341000 -306.61005 -306.61005 0.019774656 0.025364402 0.018855931 0.015103636 -306.61005 0 341100 -306.61005 -306.61005 -7.5826576e-07 0.00015052909 4.9404815e-05 -0.0002022087 -306.61005 0 341200 -306.61005 -306.61005 -1.5847763e-05 -2.6352031e-05 -6.786726e-05 4.6676001e-05 -306.61005 0 341300 -306.61005 -306.61005 -7.0952862e-07 -9.9456497e-07 -3.1329631e-07 -8.2072458e-07 -306.61005 0 341399 -306.61005 -306.61005 4.3377511e-08 -1.8567373e-09 5.9444892e-08 7.2544379e-08 -306.61005 0 Loop time of 0.79072 on 1 procs for 834 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 = -306.609940041 -306.610049163 -306.610049163 Force two-norm initial, final = 0.177255 1.12802e-10 Force max component initial, final = 0.140681 8.57217e-11 Final line search alpha, max atom move = 1 8.57217e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68296 | 0.68296 | 0.68296 | 0.0 | 86.37 Neigh | 0.0091639 | 0.0091639 | 0.0091639 | 0.0 | 1.16 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 2.92 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.11 Other | | 0.07449 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341399 -306.58997 -306.58997 10.422224 -42.004364 -114.36089 187.63193 -306.58997 0 341400 -306.59003 -306.59003 -31.647841 -23.190595 -20.519187 -51.233742 -306.59003 0 341500 -306.59066 -306.59066 -5.5001458 0.33721758 -8.5454221 -8.292233 -306.59066 0 341600 -306.59066 -306.59066 0.25798627 0.0134712 0.80246043 -0.041972827 -306.59066 0 341700 -306.59066 -306.59066 0.21700513 0.27409136 0.010974559 0.36594948 -306.59066 0 341800 -306.59066 -306.59066 -0.03819394 -0.080524034 0.26890883 -0.30296662 -306.59066 0 341900 -306.59066 -306.59066 -0.0027198725 -0.00081818767 -0.00039572289 -0.006945707 -306.59066 0 342000 -306.59066 -306.59066 0.00032754355 0.0023019358 -9.503966e-05 -0.0012242655 -306.59066 0 342100 -306.59066 -306.59066 -2.2534513e-05 -9.9762168e-05 -0.00037270835 0.00040486698 -306.59066 0 342200 -306.59066 -306.59066 -3.7537299e-08 -6.5312687e-07 5.6517454e-07 -2.4659568e-08 -306.59066 0 342235 -306.59066 -306.59066 -9.451323e-08 1.2938442e-06 -8.2710612e-07 -7.5027775e-07 -306.59066 0 Loop time of 0.826504 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 = -306.58996895 -306.590661669 -306.590661669 Force two-norm initial, final = 0.279175 2.05e-09 Force max component initial, final = 0.22174 1.52916e-09 Final line search alpha, max atom move = 1 1.52916e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69627 | 0.69627 | 0.69627 | 0.0 | 84.24 Neigh | 0.02812 | 0.02812 | 0.02812 | 0.0 | 3.40 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 2.99 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.11 Other | | 0.07626 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342235 -306.55251 -306.55251 205.44097 65.193023 147.59467 403.5352 -306.55251 0 342300 -306.55451 -306.55451 1.7622398 -0.25558913 1.0902401 4.4520685 -306.55451 0 342400 -306.55455 -306.55455 2.2238109 4.6907937 -0.81977341 2.8004124 -306.55455 0 342500 -306.55456 -306.55456 0.76448713 0.5881802 0.19609675 1.5091844 -306.55456 0 342600 -306.55456 -306.55456 -0.68716497 -0.46872154 -0.81028709 -0.7824863 -306.55456 0 342700 -306.55456 -306.55456 0.067892843 0.055975139 0.077335893 0.070367497 -306.55456 0 342800 -306.55456 -306.55456 0.0043001083 0.0047409394 -0.0024831786 0.010642564 -306.55456 0 342900 -306.55456 -306.55456 -0.0067467159 -0.01605438 -0.029090705 0.024904937 -306.55456 0 342961 -306.55456 -306.55456 0.00031813527 0.0021263052 -0.0019957934 0.00082389395 -306.55456 0 Loop time of 0.700676 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.552514152 -306.55455693 -306.55455693 Force two-norm initial, final = 0.533634 4.02185e-06 Force max component initial, final = 0.4769 2.51385e-06 Final line search alpha, max atom move = 1 2.51385e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58234 | 0.58234 | 0.58234 | 0.0 | 83.11 Neigh | 0.032366 | 0.032366 | 0.032366 | 0.0 | 4.62 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 3.06 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.11 Other | | 0.06361 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 342961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342961 -306.52314 -306.52314 92.196758 46.433834 -108.81394 338.97038 -306.52314 0 343000 -306.52489 -306.52489 -8.3642658 -28.12266 10.600723 -7.5708609 -306.52489 0 343100 -306.52498 -306.52498 -1.5647861 -2.0103356 -1.3370815 -1.3469412 -306.52498 0 343200 -306.52499 -306.52499 0.37178409 0.68297654 0.31717977 0.11519597 -306.52499 0 343300 -306.52499 -306.52499 0.15265899 0.18860749 0.13125687 0.13811262 -306.52499 0 343400 -306.52499 -306.52499 0.00016645375 0.0014965382 -0.0024867845 0.0014896075 -306.52499 0 343500 -306.52499 -306.52499 -4.6988707e-05 2.9557623e-05 -0.00015879995 -1.1723789e-05 -306.52499 0 343519 -306.52499 -306.52499 0.00011750231 0.00026531572 -0.00015681686 0.00024400806 -306.52499 0 Loop time of 0.530095 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.523144159 -306.524987795 -306.524987795 Force two-norm initial, final = 0.448116 8.63944e-07 Force max component initial, final = 0.400706 3.13676e-07 Final line search alpha, max atom move = 1 3.13676e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44 | 0.44 | 0.44 | 0.0 | 83.00 Neigh | 0.025938 | 0.025938 | 0.025938 | 0.0 | 4.89 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 3.03 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.11 Other | | 0.04739 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 343519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343519 -306.48977 -306.48977 152.47313 139.72736 -92.838891 410.53091 -306.48977 0 343600 -306.49219 -306.49219 -21.613184 -11.899958 -41.081753 -11.857839 -306.49219 0 343700 -306.4922 -306.4922 0.96471998 0.41754364 0.63798277 1.8386335 -306.4922 0 343800 -306.4922 -306.4922 0.54052027 0.63236532 0.64573947 0.34345601 -306.4922 0 343900 -306.4922 -306.4922 1.2023375 2.035551 -0.50026925 2.0717308 -306.4922 0 344000 -306.4922 -306.4922 -0.10764823 -0.022807297 -0.18696173 -0.11317566 -306.4922 0 344100 -306.4922 -306.4922 -0.11794782 -0.12871761 -0.10687412 -0.11825175 -306.4922 0 344200 -306.4922 -306.4922 -0.046186452 -0.093665757 -0.027346119 -0.017547479 -306.4922 0 344300 -306.4922 -306.4922 -0.00060081184 -0.053258402 0.055111257 -0.0036552905 -306.4922 0 344400 -306.4922 -306.4922 2.2322944e-05 -0.00038409621 0.00021392726 0.00023713778 -306.4922 0 344500 -306.4922 -306.4922 4.922522e-05 3.0120636e-05 7.1152601e-05 4.6402421e-05 -306.4922 0 344600 -306.4922 -306.4922 2.87193e-07 -1.8209519e-07 5.4550221e-07 4.9817198e-07 -306.4922 0 344692 -306.4922 -306.4922 -2.6750339e-08 -4.175425e-08 -1.7032413e-08 -2.1464355e-08 -306.4922 0 Loop time of 1.00125 on 1 procs for 1173 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 = -306.48977342 -306.492200293 -306.492200293 Force two-norm initial, final = 0.548948 7.34543e-11 Force max component initial, final = 0.485366 4.93709e-11 Final line search alpha, max atom move = 1 4.93709e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86589 | 0.86589 | 0.86589 | 0.0 | 86.48 Neigh | 0.020736 | 0.020736 | 0.020736 | 0.0 | 2.07 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 2.84 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.10 Other | | 0.08503 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 344692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344692 -306.45729 -306.45729 195.96523 222.1598 -71.794902 437.5308 -306.45729 0 344700 -306.45908 -306.45908 35.676371 43.776575 21.8613 41.391237 -306.45908 0 344800 -306.45986 -306.45986 -6.1515044 -8.3690196 -6.1698485 -3.9156453 -306.45986 0 344900 -306.45987 -306.45987 0.4290393 0.43237191 0.50800188 0.34674412 -306.45987 0 345000 -306.45987 -306.45987 0.040268538 0.039801242 -0.012697077 0.093701451 -306.45987 0 345100 -306.45987 -306.45987 0.0006212643 0.037227432 0.0055820812 -0.040945721 -306.45987 0 345200 -306.45987 -306.45987 -0.0011429718 0.0061976103 -0.0096401456 1.3619968e-05 -306.45987 0 345300 -306.45987 -306.45987 -0.00020918467 -0.00074976779 3.1817984e-05 9.0395794e-05 -306.45987 0 345400 -306.45987 -306.45987 -6.9098333e-08 -3.390929e-07 1.0140299e-05 -1.0008501e-05 -306.45987 0 345500 -306.45987 -306.45987 1.8241015e-09 1.1302001e-08 -2.6338014e-09 -3.1958946e-09 -306.45987 0 345554 -306.45987 -306.45987 2.0720445e-08 7.4454529e-09 -3.22309e-09 5.7938973e-08 -306.45987 0 Loop time of 0.716921 on 1 procs for 862 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 = -306.457287499 -306.459872308 -306.459872308 Force two-norm initial, final = 0.609162 7.09807e-11 Force max component initial, final = 0.5174 6.85082e-11 Final line search alpha, max atom move = 1 6.85082e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61611 | 0.61611 | 0.61611 | 0.0 | 85.94 Neigh | 0.017868 | 0.017868 | 0.017868 | 0.0 | 2.49 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 2.97 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.11 Other | | 0.06072 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 345554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345554 -306.42799 -306.42799 223.85786 283.98691 -51.038827 438.6255 -306.42799 0 345600 -306.43025 -306.43025 -10.99729 -3.7967856 -12.378159 -16.816927 -306.43025 0 345700 -306.43041 -306.43041 -0.29840054 -1.4454829 -0.95253226 1.5028135 -306.43041 0 345800 -306.43041 -306.43041 0.28084605 -0.17003842 0.59097273 0.42160383 -306.43041 0 345900 -306.43041 -306.43041 0.052888108 0.19728845 -0.066248463 0.027624335 -306.43041 0 346000 -306.43041 -306.43041 -0.0067569445 -0.00057136547 -0.045665063 0.025965595 -306.43041 0 346100 -306.43041 -306.43041 6.2561368e-05 9.5437995e-05 1.632809e-05 7.5918018e-05 -306.43041 0 346200 -306.43041 -306.43041 6.6827013e-05 0.00010417114 4.6062135e-05 5.0247766e-05 -306.43041 0 346300 -306.43041 -306.43041 1.2457601e-07 -5.0915029e-07 9.4317451e-07 -6.0296181e-08 -306.43041 0 346400 -306.43041 -306.43041 1.0293637e-07 9.5350663e-08 1.0846933e-07 1.0498912e-07 -306.43041 0 346445 -306.43041 -306.43041 -1.6053788e-08 -2.5799615e-08 -1.1478127e-08 -1.0883622e-08 -306.43041 0 Loop time of 0.725499 on 1 procs for 891 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 = -306.427994134 -306.430414315 -306.430414315 Force two-norm initial, final = 0.639808 3.61172e-11 Force max component initial, final = 0.518838 3.05193e-11 Final line search alpha, max atom move = 1 3.05193e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62204 | 0.62204 | 0.62204 | 0.0 | 85.74 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 2.95 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 2.80 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.11 Other | | 0.06081 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 346445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346445 -306.40312 -306.40312 231.37554 303.27186 -35.021339 425.87611 -306.40312 0 346500 -306.405 -306.405 9.709847 9.3924331 11.572592 8.1645159 -306.405 0 346600 -306.40516 -306.40516 -1.726801 -0.64327104 -1.6559404 -2.8811914 -306.40516 0 346700 -306.40516 -306.40516 -1.450918 -0.98506375 -1.7779527 -1.5897377 -306.40516 0 346800 -306.40516 -306.40516 0.11300821 0.25442277 0.154874 -0.070272151 -306.40516 0 346900 -306.40516 -306.40516 -0.12554855 -0.11748257 -0.085547207 -0.17361587 -306.40516 0 347000 -306.40516 -306.40516 -0.00072621382 -0.0086764485 0.0087826655 -0.0022848585 -306.40516 0 347100 -306.40516 -306.40516 -6.9727498e-07 6.7139612e-07 -2.4875033e-05 2.2111812e-05 -306.40516 0 347200 -306.40516 -306.40516 -8.7446225e-06 -7.6813691e-06 -7.9273524e-06 -1.0625146e-05 -306.40516 0 347300 -306.40516 -306.40516 9.1057243e-09 -2.2788383e-08 -5.8015584e-08 1.0812114e-07 -306.40516 0 347336 -306.40516 -306.40516 1.3649429e-08 1.9497162e-08 1.985828e-08 1.5928461e-09 -306.40516 0 Loop time of 0.783977 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 = -306.40311647 -306.405164793 -306.405164793 Force two-norm initial, final = 0.634048 3.3245e-11 Force max component initial, final = 0.50392 2.35125e-11 Final line search alpha, max atom move = 1 2.35125e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66361 | 0.66361 | 0.66361 | 0.0 | 84.65 Neigh | 0.029293 | 0.029293 | 0.029293 | 0.0 | 3.74 Comm | 0.023252 | 0.023252 | 0.023252 | 0.0 | 2.97 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.11 Other | | 0.06678 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 347336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347336 -306.38336 -306.38336 222.63291 281.32756 -18.379104 404.95027 -306.38336 0 347400 -306.38485 -306.38485 2.6078312 -4.7564021 13.356051 -0.77615493 -306.38485 0 347500 -306.38495 -306.38495 0.31437133 0.54301833 0.11188876 0.28820689 -306.38495 0 347600 -306.38495 -306.38495 -0.10964994 -0.26669608 -0.058424762 -0.003828975 -306.38495 0 347700 -306.38495 -306.38495 -0.065506054 -0.14888615 -0.022760847 -0.024871165 -306.38495 0 347800 -306.38495 -306.38495 -0.31470802 -0.60364547 -0.15237471 -0.18810387 -306.38495 0 347900 -306.38495 -306.38495 -0.10283523 -0.079759303 -0.10494042 -0.12380598 -306.38495 0 348000 -306.38495 -306.38495 -0.052728846 0.025622077 -0.12872566 -0.055082952 -306.38495 0 348100 -306.38495 -306.38495 0.00087088393 -0.0048101036 0.0086490069 -0.0012262515 -306.38495 0 348200 -306.38495 -306.38495 6.9301661e-06 1.4518522e-05 -1.5009336e-05 2.1281313e-05 -306.38495 0 348300 -306.38495 -306.38495 -2.2339125e-07 4.6142705e-07 -1.5208812e-07 -9.795127e-07 -306.38495 0 348400 -306.38495 -306.38495 1.728616e-08 5.922136e-08 6.0485365e-08 -6.7848246e-08 -306.38495 0 348443 -306.38495 -306.38495 2.9869475e-08 3.2177235e-08 3.6553817e-08 2.0877375e-08 -306.38495 0 Loop time of 0.941095 on 1 procs for 1107 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.38336142 -306.38494695 -306.38494695 Force two-norm initial, final = 0.593427 6.43728e-11 Force max component initial, final = 0.479325 4.32938e-11 Final line search alpha, max atom move = 1 4.32938e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81213 | 0.81213 | 0.81213 | 0.0 | 86.30 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 2.40 Comm | 0.026516 | 0.026516 | 0.026516 | 0.0 | 2.82 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.10 Other | | 0.07865 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 348443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348443 -306.369 -306.369 191.88676 213.59328 0.076239917 361.99077 -306.369 0 348500 -306.36994 -306.36994 -5.6095153 -7.3594074 -2.2796712 -7.1894673 -306.36994 0 348600 -306.37003 -306.37003 2.4548784 0.89098177 3.8161585 2.6574949 -306.37003 0 348700 -306.37004 -306.37004 -0.054525486 -0.50301791 0.24426105 0.095180407 -306.37004 0 348800 -306.37004 -306.37004 0.045351474 0.060137031 0.044936126 0.030981265 -306.37004 0 348900 -306.37004 -306.37004 8.4373559e-06 -8.1786311e-05 3.5628046e-05 7.1470332e-05 -306.37004 0 349000 -306.37004 -306.37004 2.2438437e-05 1.8598409e-05 2.2557014e-05 2.6159888e-05 -306.37004 0 349100 -306.37004 -306.37004 1.6626098e-09 6.6934176e-09 4.3953515e-08 -4.5659104e-08 -306.37004 0 349200 -306.37004 -306.37004 2.2873483e-08 2.8024078e-08 2.4149724e-08 1.6446647e-08 -306.37004 0 349269 -306.37004 -306.37004 -1.2540697e-09 -1.2551145e-09 -1.2799453e-10 -2.3791002e-09 -306.37004 0 Loop time of 0.702311 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 = -306.368995679 -306.370036644 -306.370036644 Force two-norm initial, final = 0.503081 7.7964e-12 Force max component initial, final = 0.428623 2.81693e-12 Final line search alpha, max atom move = 1 2.81693e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6043 | 0.6043 | 0.6043 | 0.0 | 86.04 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 2.56 Comm | 0.019865 | 0.019865 | 0.019865 | 0.0 | 2.83 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.11 Other | | 0.05926 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349269 -306.35936 -306.35936 136.1694 102.42159 19.425951 286.66066 -306.35936 0 349300 -306.35979 -306.35979 -21.283591 -14.605381 -26.99663 -22.248763 -306.35979 0 349400 -306.35987 -306.35987 0.8979213 2.133177 0.045935452 0.5146515 -306.35987 0 349500 -306.35987 -306.35987 0.54770754 0.59490225 0.76312372 0.28509666 -306.35987 0 349600 -306.35987 -306.35987 0.20991885 0.2115877 0.10162752 0.31654132 -306.35987 0 349700 -306.35987 -306.35987 0.066458744 0.052517627 0.087279163 0.05957944 -306.35987 0 349787 -306.35987 -306.35987 -0.037100511 -0.023556105 -0.057992587 -0.029752841 -306.35987 0 Loop time of 0.428745 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.359359779 -306.359871527 -306.359871527 Force two-norm initial, final = 0.363655 8.33308e-05 Force max component initial, final = 0.33953 6.8711e-05 Final line search alpha, max atom move = 1 6.8711e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35687 | 0.35687 | 0.35687 | 0.0 | 83.24 Neigh | 0.025417 | 0.025417 | 0.025417 | 0.0 | 5.93 Comm | 0.012618 | 0.012618 | 0.012618 | 0.0 | 2.94 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.10 Other | | 0.03335 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 349787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349787 -306.35337 -306.35337 67.867736 -28.18057 38.358012 193.42577 -306.35337 0 349800 -306.35347 -306.35347 10.778991 9.9838872 9.7518023 12.601283 -306.35347 0 349900 -306.35356 -306.35356 -0.28512595 -0.18991059 -0.50616961 -0.15929765 -306.35356 0 350000 -306.35356 -306.35356 0.017825818 -0.088953394 0.015420708 0.12701014 -306.35356 0 350100 -306.35356 -306.35356 -0.018707707 -0.018485901 -0.019193093 -0.018444126 -306.35356 0 350200 -306.35356 -306.35356 0.0097130111 0.036704481 0.042230266 -0.049795714 -306.35356 0 350300 -306.35356 -306.35356 0.00035835237 -0.0019240308 0.00051031348 0.0024887744 -306.35356 0 350400 -306.35356 -306.35356 0.00027562167 0.0013804537 0.00034714636 -0.00090073505 -306.35356 0 350500 -306.35356 -306.35356 3.5529865e-05 4.2672132e-05 5.0359715e-05 1.3557747e-05 -306.35356 0 350600 -306.35356 -306.35356 1.0432972e-06 2.0572608e-06 7.7571896e-07 2.9691183e-07 -306.35356 0 350700 -306.35356 -306.35356 3.3259165e-08 3.2600883e-08 3.8236762e-08 2.8939849e-08 -306.35356 0 350794 -306.35356 -306.35356 1.4649769e-10 -4.404594e-10 -1.2249478e-09 2.1049003e-09 -306.35356 0 Loop time of 0.830974 on 1 procs for 1007 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.3533684 -306.353561217 -306.353561217 Force two-norm initial, final = 0.237308 4.3296e-12 Force max component initial, final = 0.22915 2.49334e-12 Final line search alpha, max atom move = 1 2.49334e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71493 | 0.71493 | 0.71493 | 0.0 | 86.03 Neigh | 0.023849 | 0.023849 | 0.023849 | 0.0 | 2.87 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 2.79 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.06796 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350794 -306.35045 -306.35045 1.2779322 -148.49029 55.23391 97.09018 -306.35045 0 350800 -306.3506 -306.3506 2.6829604 2.6511039 4.5519267 0.84585063 -306.3506 0 350900 -306.35062 -306.35062 -0.0089130282 -0.25617084 0.08592935 0.14350241 -306.35062 0 351000 -306.35062 -306.35062 -0.067561151 -0.30876833 0.12994161 -0.023856741 -306.35062 0 351100 -306.35062 -306.35062 -0.049772385 -0.11520838 -0.011169364 -0.022939409 -306.35062 0 351200 -306.35062 -306.35062 0.00011681904 -2.3692186e-07 7.9477622e-07 0.00034989927 -306.35062 0 351300 -306.35062 -306.35062 4.4399997e-09 2.4590025e-05 -3.8159052e-06 -2.07608e-05 -306.35062 0 351400 -306.35062 -306.35062 4.002102e-08 4.5617152e-08 8.7059564e-08 -1.2613655e-08 -306.35062 0 351500 -306.35062 -306.35062 5.6677818e-09 3.6812791e-10 6.4900615e-09 1.0145156e-08 -306.35062 0 351589 -306.35062 -306.35062 4.2543491e-09 5.0245982e-09 3.4354505e-09 4.3029984e-09 -306.35062 0 Loop time of 0.648412 on 1 procs for 795 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 = -306.350453285 -306.350623734 -306.350623734 Force two-norm initial, final = 0.224589 1.07565e-11 Force max component initial, final = 0.175934 5.9547e-12 Final line search alpha, max atom move = 1 5.9547e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57347 | 0.57347 | 0.57347 | 0.0 | 88.44 Neigh | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.22 Comm | 0.017643 | 0.017643 | 0.017643 | 0.0 | 2.72 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.11 Other | | 0.05506 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 351589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351589 -306.35081 -306.35081 -55.638772 -236.66844 68.662132 1.0899901 -306.35081 0 351600 -306.35121 -306.35121 0.80530861 3.1930241 -2.4204443 1.6433461 -306.35121 0 351700 -306.35122 -306.35122 1.1418798 4.7732816 -0.98828883 -0.35935335 -306.35122 0 351800 -306.35123 -306.35123 0.22321906 0.11440333 0.4468994 0.10835446 -306.35123 0 351900 -306.35123 -306.35123 0.088339057 0.034449996 0.060194287 0.17037289 -306.35123 0 352000 -306.35123 -306.35123 0.027033477 0.15071171 -0.34687508 0.2772638 -306.35123 0 352100 -306.35123 -306.35123 0.0018079225 -0.009835438 -0.0021259669 0.017385172 -306.35123 0 352200 -306.35123 -306.35123 7.1679187e-05 5.2290079e-05 0.00015354616 9.2013208e-06 -306.35123 0 352256 -306.35123 -306.35123 1.9395319e-06 -1.3655468e-05 9.8560532e-07 1.8488458e-05 -306.35123 0 Loop time of 0.573601 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.350810808 -306.351225303 -306.351225303 Force two-norm initial, final = 0.300438 4.03721e-08 Force max component initial, final = 0.280407 2.19017e-08 Final line search alpha, max atom move = 1 2.19017e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49807 | 0.49807 | 0.49807 | 0.0 | 86.83 Neigh | 0.0098174 | 0.0098174 | 0.0098174 | 0.0 | 1.71 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.80 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.04894 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 23 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 : 352256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352256 -306.35528 -306.35528 -95.616106 -277.26611 80.705486 -90.2877 -306.35528 0 352300 -306.35611 -306.35611 -17.546353 -5.6671001 -21.87743 -25.094527 -306.35611 0 352400 -306.35613 -306.35613 -0.078453809 -2.4996827 0.96894397 1.2953773 -306.35613 0 352500 -306.35613 -306.35613 0.013258045 0.013132845 -0.013401747 0.040043038 -306.35613 0 352600 -306.35613 -306.35613 0.0058826711 0.0015568435 0.0032070203 0.012884149 -306.35613 0 352700 -306.35613 -306.35613 2.537802e-06 -9.6898236e-05 -0.0001301009 0.00023461254 -306.35613 0 352800 -306.35613 -306.35613 -1.4526044e-06 -1.7055931e-06 -1.2404641e-06 -1.4117559e-06 -306.35613 0 352832 -306.35613 -306.35613 -2.8978432e-09 9.1003804e-09 -1.6123091e-08 -1.6708188e-09 -306.35613 0 Loop time of 0.470347 on 1 procs for 576 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.355284276 -306.356132847 -306.356132847 Force two-norm initial, final = 0.370482 2.95395e-10 Force max component initial, final = 0.328471 6.51193e-11 Final line search alpha, max atom move = 1 6.51193e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39936 | 0.39936 | 0.39936 | 0.0 | 84.91 Neigh | 0.019395 | 0.019395 | 0.019395 | 0.0 | 4.12 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 2.92 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.10 Other | | 0.03728 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352832 -306.36505 -306.36505 -116.40179 -267.7456 91.268756 -172.72854 -306.36505 0 352900 -306.36639 -306.36639 -1.9663275 -7.345441 4.0503673 -2.603909 -306.36639 0 353000 -306.36642 -306.36642 -0.024792505 -0.042862871 -0.099062944 0.067548299 -306.36642 0 353100 -306.36642 -306.36642 0.31070949 0.27358253 0.54902967 0.10951628 -306.36642 0 353200 -306.36642 -306.36642 0.0034858058 -0.04184287 0.028267445 0.024032842 -306.36642 0 353300 -306.36642 -306.36642 0.00015140138 8.0977765e-05 0.00017449662 0.00019872975 -306.36642 0 353302 -306.36642 -306.36642 0.0096677641 0.016191122 0.007440824 0.0053713461 -306.36642 0 Loop time of 0.389667 on 1 procs for 470 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 = -306.365050124 -306.366419023 -306.366419023 Force two-norm initial, final = 0.40793 2.21505e-05 Force max component initial, final = 0.31713 1.91791e-05 Final line search alpha, max atom move = 1 1.91791e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33629 | 0.33629 | 0.33629 | 0.0 | 86.30 Neigh | 0.0094545 | 0.0094545 | 0.0094545 | 0.0 | 2.43 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 2.90 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.11 Other | | 0.03213 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 353302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353302 -306.38084 -306.38084 -117.22973 -216.58717 103.8272 -238.92922 -306.38084 0 353400 -306.38265 -306.38265 3.0306097 2.957912 3.1469916 2.9869255 -306.38265 0 353500 -306.38267 -306.38267 -0.025331706 -0.10105331 -0.14071523 0.16577342 -306.38267 0 353600 -306.38267 -306.38267 -0.061185352 -0.059549251 -0.061573733 -0.062433072 -306.38267 0 353700 -306.38267 -306.38267 8.1676464e-05 0.0001165377 -2.7290736e-05 0.00015578243 -306.38267 0 353721 -306.38267 -306.38267 -6.7261508e-05 -0.00021319535 -0.00013835473 0.00014976556 -306.38267 0 Loop time of 0.400674 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.380843112 -306.382666756 -306.382666756 Force two-norm initial, final = 0.418897 4.22396e-07 Force max component initial, final = 0.282925 2.52443e-07 Final line search alpha, max atom move = 1 2.52443e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32881 | 0.32881 | 0.32881 | 0.0 | 82.07 Neigh | 0.025388 | 0.025388 | 0.025388 | 0.0 | 6.34 Comm | 0.012293 | 0.012293 | 0.012293 | 0.0 | 3.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.10 Other | | 0.0337 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 353721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353721 -306.40198 -306.40198 -100.16847 -137.44055 115.79895 -278.86382 -306.40198 0 353800 -306.40393 -306.40393 -4.0034984 23.650449 -9.4772972 -26.183647 -306.40393 0 353900 -306.404 -306.404 -1.3491933 -1.4264435 -1.6254771 -0.99565922 -306.404 0 354000 -306.404 -306.404 -1.5497057 -1.7924159 -1.2689629 -1.5877384 -306.404 0 354100 -306.404 -306.404 -0.10317383 -0.16080449 -0.12349775 -0.025219265 -306.404 0 354200 -306.404 -306.404 0.0010218109 -0.014852184 0.0077468362 0.010170781 -306.404 0 354300 -306.404 -306.404 -3.5471548e-06 -1.5044139e-05 -1.7720643e-05 2.2123318e-05 -306.404 0 354400 -306.404 -306.404 9.9831418e-07 9.3414573e-07 1.5766029e-06 4.8419389e-07 -306.404 0 354500 -306.404 -306.404 9.2078543e-08 2.1916171e-07 7.1306767e-08 -1.423285e-08 -306.404 0 354547 -306.404 -306.404 -4.5283873e-09 3.2470911e-09 9.0946568e-09 -2.592691e-08 -306.404 0 Loop time of 0.73625 on 1 procs for 826 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 = -306.401984281 -306.404000686 -306.404000686 Force two-norm initial, final = 0.410847 3.29996e-11 Force max component initial, final = 0.330116 3.06978e-11 Final line search alpha, max atom move = 1 3.06978e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61241 | 0.61241 | 0.61241 | 0.0 | 83.18 Neigh | 0.028125 | 0.028125 | 0.028125 | 0.0 | 3.82 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 2.95 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.10 Other | | 0.07314 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 354547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354547 -306.42625 -306.42625 -68.190029 -43.841479 120.56393 -281.29254 -306.42625 0 354600 -306.4279 -306.4279 6.2506509 -5.2689686 -5.9155824 29.936504 -306.4279 0 354700 -306.42801 -306.42801 -7.3517162 -23.438213 -1.8485928 3.231657 -306.42801 0 354800 -306.42802 -306.42802 -0.0041084517 -0.064574645 0.13759324 -0.08534395 -306.42802 0 354900 -306.42802 -306.42802 0.083856087 0.15583903 0.15579571 -0.06006648 -306.42802 0 355000 -306.42802 -306.42802 -0.0078159536 -0.0039170134 -0.0051109691 -0.014419878 -306.42802 0 355100 -306.42802 -306.42802 -7.9730982e-06 3.5191886e-05 2.3109318e-05 -8.2220498e-05 -306.42802 0 355200 -306.42802 -306.42802 -1.9705538e-07 1.1019516e-07 -7.7303292e-08 -6.2405801e-07 -306.42802 0 355300 -306.42802 -306.42802 1.5474672e-08 -3.1022556e-07 2.0785206e-07 1.4879751e-07 -306.42802 0 355400 -306.42802 -306.42802 5.1137614e-09 3.4102344e-09 1.9192859e-09 1.0011764e-08 -306.42802 0 355408 -306.42802 -306.42802 2.420109e-09 2.0318129e-09 1.1925287e-08 -6.6967733e-09 -306.42802 0 Loop time of 0.770643 on 1 procs for 861 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 = -306.426252261 -306.428020892 -306.428020892 Force two-norm initial, final = 0.381647 1.75341e-11 Force max component initial, final = 0.332894 1.41053e-11 Final line search alpha, max atom move = 1 1.41053e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64526 | 0.64526 | 0.64526 | 0.0 | 83.73 Neigh | 0.037493 | 0.037493 | 0.037493 | 0.0 | 4.87 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 2.97 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.10 Other | | 0.06409 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 355408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355408 -306.44979 -306.44979 -32.617183 27.842453 115.37586 -241.06986 -306.44979 0 355500 -306.45089 -306.45089 -0.83541787 -2.6661986 -13.686417 13.846362 -306.45089 0 355600 -306.45091 -306.45091 1.2127104 1.3480144 1.1720111 1.1181057 -306.45091 0 355700 -306.45091 -306.45091 0.16225286 -0.21410235 0.53985571 0.16100523 -306.45091 0 355776 -306.45091 -306.45091 0.016445107 0.021672304 0.014945574 0.012717443 -306.45091 0 Loop time of 0.32797 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.44978905 -306.450913862 -306.450913862 Force two-norm initial, final = 0.328638 5.77913e-05 Force max component initial, final = 0.285223 2.56352e-05 Final line search alpha, max atom move = 1 2.56352e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27213 | 0.27213 | 0.27213 | 0.0 | 82.97 Neigh | 0.018297 | 0.018297 | 0.018297 | 0.0 | 5.58 Comm | 0.009867 | 0.009867 | 0.009867 | 0.0 | 3.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.11 Other | | 0.02727 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 355776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355776 -306.46755 -306.46755 2.188141 62.512672 101.92022 -157.86847 -306.46755 0 355800 -306.46788 -306.46788 11.616763 27.855202 -13.29667 20.291755 -306.46788 0 355900 -306.46794 -306.46794 0.58824714 0.1678157 1.1551158 0.44180991 -306.46794 0 356000 -306.46795 -306.46795 0.028335816 0.10433812 -0.075049043 0.055718368 -306.46795 0 356100 -306.46795 -306.46795 0.11316835 0.16991058 -0.17226171 0.34185617 -306.46795 0 356200 -306.46795 -306.46795 0.037762788 0.1718408 -0.14037362 0.081821184 -306.46795 0 356290 -306.46795 -306.46795 -0.00886163 -0.0081134366 -0.0099911448 -0.0084803087 -306.46795 0 Loop time of 0.433651 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.467554043 -306.467945867 -306.467945867 Force two-norm initial, final = 0.238565 1.86116e-05 Force max component initial, final = 0.186752 1.18165e-05 Final line search alpha, max atom move = 1 1.18165e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36941 | 0.36941 | 0.36941 | 0.0 | 85.19 Neigh | 0.014704 | 0.014704 | 0.014704 | 0.0 | 3.39 Comm | 0.01297 | 0.01297 | 0.01297 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.10 Other | | 0.03602 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 356290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356290 -306.47517 -306.47517 39.504067 75.616983 83.639313 -40.744095 -306.47517 0 356300 -306.47521 -306.47521 14.882077 9.3327432 7.7082272 27.60526 -306.47521 0 356400 -306.47522 -306.47522 -0.37161986 0.28516335 -0.93285476 -0.46716817 -306.47522 0 356500 -306.47522 -306.47522 -0.33028458 0.17405565 -0.28276107 -0.88214832 -306.47522 0 356600 -306.47522 -306.47522 -0.16781624 -0.31903809 0.075203885 -0.25961451 -306.47522 0 356700 -306.47522 -306.47522 -0.043436269 -0.01397913 -0.096924154 -0.019405524 -306.47522 0 356800 -306.47522 -306.47522 -0.045910255 -0.12835228 -0.054829378 0.045450894 -306.47522 0 356900 -306.47522 -306.47522 -0.014376806 -0.007218299 -0.019845588 -0.01606653 -306.47522 0 357000 -306.47522 -306.47522 -6.4958482e-06 0.003216425 -0.0021405602 -0.0010953524 -306.47522 0 357100 -306.47522 -306.47522 -1.5214505e-06 6.5776221e-06 6.827057e-05 -7.9412543e-05 -306.47522 0 357183 -306.47522 -306.47522 7.1722728e-08 1.6903341e-07 -2.1688274e-08 6.7823045e-08 -306.47522 0 Loop time of 0.74275 on 1 procs for 893 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475173506 -306.47521812 -306.47521812 Force two-norm initial, final = 0.142992 2.23613e-10 Force max component initial, final = 0.0989353 1.9994e-10 Final line search alpha, max atom move = 1 1.9994e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65169 | 0.65169 | 0.65169 | 0.0 | 87.74 Neigh | 0.0043201 | 0.0043201 | 0.0043201 | 0.0 | 0.58 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 2.89 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.11 Other | | 0.06436 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 357183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357183 -306.47093 -306.47093 73.409906 71.328468 62.670128 86.231121 -306.47093 0 357200 -306.47129 -306.47129 7.1240157 1.5412151 6.7476471 13.083185 -306.47129 0 357300 -306.47133 -306.47133 0.0040956821 0.1437181 -0.14467613 0.013245078 -306.47133 0 357400 -306.47133 -306.47133 -0.36576421 -0.6524363 -0.17470682 -0.27014951 -306.47133 0 357500 -306.47133 -306.47133 -0.2891654 -0.40424152 -0.2389537 -0.22430096 -306.47133 0 357600 -306.47133 -306.47133 0.023966811 0.012596065 0.028059128 0.031245239 -306.47133 0 357700 -306.47133 -306.47133 0.0032628135 -0.0022116323 0.0012518658 0.010748207 -306.47133 0 357800 -306.47133 -306.47133 0.005170577 0.012666824 0.013420601 -0.010575693 -306.47133 0 357900 -306.47133 -306.47133 -0.00031576888 -0.0021101403 -0.0013892586 0.0025520922 -306.47133 0 358000 -306.47133 -306.47133 2.0661326e-08 1.1025372e-07 8.0202959e-08 -1.284727e-07 -306.47133 0 358100 -306.47133 -306.47133 4.4045606e-09 -7.1222324e-09 -4.190791e-09 2.4526705e-08 -306.47133 0 358109 -306.47133 -306.47133 -4.8962358e-09 2.711281e-11 -1.6992735e-09 -1.3016547e-08 -306.47133 0 Loop time of 0.824925 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.470931574 -306.471327286 -306.471327286 Force two-norm initial, final = 0.165799 1.58201e-11 Force max component initial, final = 0.102006 1.53984e-11 Final line search alpha, max atom move = 1 1.53984e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71035 | 0.71035 | 0.71035 | 0.0 | 86.11 Neigh | 0.018084 | 0.018084 | 0.018084 | 0.0 | 2.19 Comm | 0.023469 | 0.023469 | 0.023469 | 0.0 | 2.85 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.11 Other | | 0.07192 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 358109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358109 -306.45638 -306.45638 96.721379 54.656342 39.404684 196.10311 -306.45638 0 358200 -306.45765 -306.45765 -3.8544496 -30.153792 23.713652 -5.1232093 -306.45765 0 358300 -306.45766 -306.45766 -0.69210588 -0.46294792 -1.0371866 -0.57618315 -306.45766 0 358400 -306.45766 -306.45766 -0.25037639 -0.4691724 -0.15575387 -0.12620291 -306.45766 0 358500 -306.45766 -306.45766 0.20316009 0.22565883 0.19133966 0.19248177 -306.45766 0 358600 -306.45766 -306.45766 -0.0011135495 -0.0049307978 -0.0005933572 0.0021835066 -306.45766 0 358614 -306.45766 -306.45766 -0.00047100917 -0.00065235582 2.2779521e-05 -0.00078345121 -306.45766 0 Loop time of 0.416617 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.456380934 -306.457663219 -306.457663219 Force two-norm initial, final = 0.271804 4.07392e-06 Force max component initial, final = 0.232009 9.26852e-07 Final line search alpha, max atom move = 1 9.26852e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35132 | 0.35132 | 0.35132 | 0.0 | 84.33 Neigh | 0.018443 | 0.018443 | 0.018443 | 0.0 | 4.43 Comm | 0.012557 | 0.012557 | 0.012557 | 0.0 | 3.01 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.10 Other | | 0.0338 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 358614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358614 -306.43517 -306.43517 105.81759 32.207005 13.889433 271.35632 -306.43517 0 358700 -306.43736 -306.43736 1.8221046 3.2175681 0.39905774 1.8496881 -306.43736 0 358800 -306.43739 -306.43739 1.1979246 0.68189224 1.5059941 1.4058876 -306.43739 0 358900 -306.4374 -306.4374 -0.019190852 -0.022654433 -0.051119995 0.016201873 -306.4374 0 359000 -306.4374 -306.4374 -0.00060178545 -0.0019403254 -0.0020255686 0.0021605377 -306.4374 0 359100 -306.4374 -306.4374 -0.00042050573 -0.00034058256 -0.00048440358 -0.00043653104 -306.4374 0 359200 -306.4374 -306.4374 -3.7551829e-06 -8.5721205e-06 -4.1760371e-06 1.482609e-06 -306.4374 0 359291 -306.4374 -306.4374 1.779635e-08 2.2595697e-08 2.0161056e-08 1.0632298e-08 -306.4374 0 Loop time of 0.566061 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.435169864 -306.437396024 -306.437396024 Force two-norm initial, final = 0.359182 1.19025e-10 Force max component initial, final = 0.321108 2.67472e-11 Final line search alpha, max atom move = 1 2.67472e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48102 | 0.48102 | 0.48102 | 0.0 | 84.98 Neigh | 0.021755 | 0.021755 | 0.021755 | 0.0 | 3.84 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 2.90 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.11 Other | | 0.04614 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 359291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359291 -306.41122 -306.41122 102.61302 10.718143 -12.847992 309.96892 -306.41122 0 359300 -306.4135 -306.4135 -221.63842 -307.61714 -235.44219 -121.85593 -306.4135 0 359400 -306.41404 -306.41404 -1.5696766 1.2751228 -3.5701183 -2.4140341 -306.41404 0 359500 -306.41405 -306.41405 0.19264487 0.043080977 0.30285254 0.23200109 -306.41405 0 359600 -306.41405 -306.41405 0.45708841 0.43920889 0.52149322 0.41056311 -306.41405 0 359700 -306.41405 -306.41405 0.0081985691 -0.07350122 -0.015344044 0.11344097 -306.41405 0 359800 -306.41405 -306.41405 -6.2858407e-06 -8.2010523e-05 -8.8181336e-05 0.00015133434 -306.41405 0 359900 -306.41405 -306.41405 1.078836e-06 9.125477e-07 7.9353473e-07 1.5304255e-06 -306.41405 0 360000 -306.41405 -306.41405 1.3264909e-07 -6.0184307e-08 1.4374749e-07 3.1438407e-07 -306.41405 0 360034 -306.41405 -306.41405 1.4776514e-08 9.1006647e-09 2.1453658e-08 1.3775218e-08 -306.41405 0 Loop time of 0.627035 on 1 procs for 743 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 = -306.411217183 -306.414051575 -306.414051575 Force two-norm initial, final = 0.40854 7.1403e-11 Force max component initial, final = 0.366887 2.54005e-11 Final line search alpha, max atom move = 1 2.54005e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53071 | 0.53071 | 0.53071 | 0.0 | 84.64 Neigh | 0.026859 | 0.026859 | 0.026859 | 0.0 | 4.28 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 2.89 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.05064 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 360034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360034 -306.38757 -306.38757 95.039976 0.29352805 -38.244796 323.0712 -306.38757 0 360100 -306.39053 -306.39053 -39.849612 -30.768873 -50.200177 -38.579785 -306.39053 0 360200 -306.39059 -306.39059 -0.36525903 -0.20887725 -0.75609601 -0.13080385 -306.39059 0 360300 -306.39059 -306.39059 -0.59697362 -0.28942774 -1.2419761 -0.25951702 -306.39059 0 360400 -306.39059 -306.39059 -1.0661166 -1.1894316 -0.5838981 -1.4250199 -306.39059 0 360500 -306.39059 -306.39059 -0.029101191 0.28398505 -0.20981254 -0.16147608 -306.39059 0 360600 -306.39059 -306.39059 0.010775088 -0.014075724 0.038997229 0.0074037575 -306.39059 0 360636 -306.39059 -306.39059 0.027565097 -0.015448856 0.076680705 0.021463442 -306.39059 0 Loop time of 0.544084 on 1 procs for 602 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 = -306.387572808 -306.390588856 -306.390588856 Force two-norm initial, final = 0.428326 9.96103e-05 Force max component initial, final = 0.382487 9.0811e-05 Final line search alpha, max atom move = 1 9.0811e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44815 | 0.44815 | 0.44815 | 0.0 | 82.37 Neigh | 0.034247 | 0.034247 | 0.034247 | 0.0 | 6.29 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 3.01 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.10 Other | | 0.04467 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 360636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360636 -306.36608 -306.36608 99.418897 25.918129 -57.112304 329.45087 -306.36608 0 360700 -306.36895 -306.36895 0.30976343 -6.2933991 10.114663 -2.8919741 -306.36895 0 360800 -306.36901 -306.36901 -0.1276849 -0.16228821 -0.021753716 -0.19901278 -306.36901 0 360900 -306.36901 -306.36901 -0.074516871 -0.095999766 -0.012527531 -0.11502332 -306.36901 0 361000 -306.36901 -306.36901 -0.33864997 -0.32274921 -0.31416517 -0.37903552 -306.36901 0 361100 -306.36901 -306.36901 -0.00040086407 -5.6980684e-05 -0.0023922674 0.0012466559 -306.36901 0 361200 -306.36901 -306.36901 -4.155367e-06 -1.2265263e-05 -2.4549698e-06 2.2541315e-06 -306.36901 0 361300 -306.36901 -306.36901 -1.2676527e-07 -2.47061e-07 -1.4269428e-07 9.4594584e-09 -306.36901 0 361365 -306.36901 -306.36901 5.1828982e-08 -5.6832662e-08 1.8441239e-07 2.790722e-08 -306.36901 0 Loop time of 0.628939 on 1 procs for 729 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 = -306.366079029 -306.36900774 -306.36900774 Force two-norm initial, final = 0.438643 2.60031e-10 Force max component initial, final = 0.390129 2.18453e-10 Final line search alpha, max atom move = 1 2.18453e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53103 | 0.53103 | 0.53103 | 0.0 | 84.43 Neigh | 0.027344 | 0.027344 | 0.027344 | 0.0 | 4.35 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.90 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.10 Other | | 0.05157 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 361365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361365 -306.34756 -306.34756 116.58015 79.140476 -66.813918 337.41391 -306.34756 0 361400 -306.35002 -306.35002 9.3134964 6.3667629 16.231549 5.3421776 -306.35002 0 361500 -306.35025 -306.35025 -5.7477809 -7.5475481 -5.7385931 -3.9572016 -306.35025 0 361600 -306.35026 -306.35026 0.78805944 1.1623079 0.63318318 0.56868727 -306.35026 0 361700 -306.35026 -306.35026 -0.49302605 -1.4202851 -1.1682918 1.1094987 -306.35026 0 361800 -306.35026 -306.35026 -0.061433478 -0.16984367 -0.15795992 0.14350315 -306.35026 0 361900 -306.35026 -306.35026 -0.022205694 0.0020298081 -0.025430062 -0.043216827 -306.35026 0 362000 -306.35026 -306.35026 -0.018131611 -0.019406385 -0.01968871 -0.01529974 -306.35026 0 362100 -306.35026 -306.35026 0.00013639494 5.4963842e-05 -0.00024220155 0.00059642254 -306.35026 0 362151 -306.35026 -306.35026 7.5568838e-05 0.00064911983 -0.00067360209 0.00025118877 -306.35026 0 Loop time of 0.662795 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 = -306.347562285 -306.35025843 -306.35025843 Force two-norm initial, final = 0.454338 1.69859e-06 Force max component initial, final = 0.39965 7.98172e-07 Final line search alpha, max atom move = 1 7.98172e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56014 | 0.56014 | 0.56014 | 0.0 | 84.51 Neigh | 0.028287 | 0.028287 | 0.028287 | 0.0 | 4.27 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 2.97 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.09 Other | | 0.05392 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 362151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362151 -306.33229 -306.33229 132.41124 128.53609 -69.470786 338.16843 -306.33229 0 362200 -306.33454 -306.33454 -11.990943 -49.973391 3.4051153 10.595447 -306.33454 0 362300 -306.33461 -306.33461 -0.86093174 -1.7431763 1.1410384 -1.9806574 -306.33461 0 362400 -306.33462 -306.33462 -1.4121942 -2.7904237 -1.145463 -0.30069591 -306.33462 0 362500 -306.33462 -306.33462 -0.3484378 0.014549383 -0.43109209 -0.6287707 -306.33462 0 362600 -306.33462 -306.33462 0.048884681 0.061636083 0.014359108 0.070658853 -306.33462 0 362700 -306.33462 -306.33462 0.00036770494 0.0012668396 0.00061821651 -0.00078194133 -306.33462 0 362800 -306.33462 -306.33462 -0.00058479078 -1.6437021e-05 -0.0014061522 -0.00033178309 -306.33462 0 362900 -306.33462 -306.33462 8.691998e-05 9.4622999e-05 0.00010603516 6.010178e-05 -306.33462 0 363000 -306.33462 -306.33462 5.7494532e-09 -1.7508362e-08 -2.0890797e-08 5.5647519e-08 -306.33462 0 363086 -306.33462 -306.33462 -4.1333309e-10 -5.3538483e-10 2.4845599e-10 -9.5307043e-10 -306.33462 0 Loop time of 0.77227 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.332290727 -306.334616148 -306.334616148 Force two-norm initial, final = 0.465786 1.68049e-12 Force max component initial, final = 0.400642 1.12905e-12 Final line search alpha, max atom move = 1 1.12905e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66699 | 0.66699 | 0.66699 | 0.0 | 86.37 Neigh | 0.018724 | 0.018724 | 0.018724 | 0.0 | 2.42 Comm | 0.021353 | 0.021353 | 0.021353 | 0.0 | 2.76 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.06423 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 363086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363086 -306.32025 -306.32025 144.74082 164.49532 -65.29035 335.0175 -306.32025 0 363100 -306.32178 -306.32178 -12.75759 24.276697 -51.987066 -10.562401 -306.32178 0 363200 -306.32213 -306.32213 1.5494271 -8.7444208 5.6996115 7.6930906 -306.32213 0 363300 -306.32216 -306.32216 -0.36803371 0.26192403 -2.045656 0.67963085 -306.32216 0 363400 -306.32216 -306.32216 0.53339829 0.32600783 0.695754 0.57843305 -306.32216 0 363500 -306.32216 -306.32216 0.00013014034 -0.00041463956 -0.0010772157 0.0018822762 -306.32216 0 363529 -306.32216 -306.32216 -0.00035875201 -0.00040396275 -6.5078062e-05 -0.00060721521 -306.32216 0 Loop time of 0.389924 on 1 procs for 443 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320247972 -306.322159667 -306.322159667 Force two-norm initial, final = 0.471114 3.21435e-06 Force max component initial, final = 0.39701 7.1954e-07 Final line search alpha, max atom move = 1 7.1954e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3268 | 0.3268 | 0.3268 | 0.0 | 83.81 Neigh | 0.018983 | 0.018983 | 0.018983 | 0.0 | 4.87 Comm | 0.011677 | 0.011677 | 0.011677 | 0.0 | 2.99 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.10 Other | | 0.032 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 363529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363529 -306.31169 -306.31169 153.05282 185.21167 -54.273489 328.22028 -306.31169 0 363600 -306.31315 -306.31315 2.8210658 4.6599702 1.7784161 2.0248111 -306.31315 0 363700 -306.31319 -306.31319 0.22397597 0.10399094 0.54716318 0.020773808 -306.31319 0 363800 -306.31319 -306.31319 -0.065081879 -0.1780266 0.14958156 -0.1668006 -306.31319 0 363900 -306.31319 -306.31319 -0.14953669 -0.1181361 -0.2803108 -0.050163167 -306.31319 0 364000 -306.31319 -306.31319 0.0025584346 0.0070360102 -0.0027096739 0.0033489675 -306.31319 0 364100 -306.31319 -306.31319 6.5162071e-05 5.652479e-05 6.7653802e-05 7.1307621e-05 -306.31319 0 364200 -306.31319 -306.31319 9.5821238e-07 -2.8614831e-06 4.9697577e-06 7.6636263e-07 -306.31319 0 364252 -306.31319 -306.31319 9.1787509e-11 1.555405e-07 -2.3656545e-07 8.1300314e-08 -306.31319 0 Loop time of 0.61983 on 1 procs for 723 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311693436 -306.313192899 -306.313192899 Force two-norm initial, final = 0.466843 3.55044e-10 Force max component initial, final = 0.389059 2.80551e-10 Final line search alpha, max atom move = 1 2.80551e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53037 | 0.53037 | 0.53037 | 0.0 | 85.57 Neigh | 0.017794 | 0.017794 | 0.017794 | 0.0 | 2.87 Comm | 0.018351 | 0.018351 | 0.018351 | 0.0 | 2.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.11 Other | | 0.05252 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 364252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364252 -306.30677 -306.30677 147.87244 185.36596 -39.984351 298.23571 -306.30677 0 364300 -306.30775 -306.30775 -21.20969 3.773309 -46.001745 -21.400634 -306.30775 0 364400 -306.3078 -306.3078 -0.035880563 -0.02819379 -0.075153988 -0.0042939105 -306.3078 0 364500 -306.3078 -306.3078 0.17578468 0.15600189 0.13425702 0.23709515 -306.3078 0 364600 -306.3078 -306.3078 -0.01964906 -0.025161631 -0.01634742 -0.01743813 -306.3078 0 364700 -306.3078 -306.3078 -5.9930013e-07 4.1512633e-06 -1.3614887e-06 -4.587675e-06 -306.3078 0 364800 -306.3078 -306.3078 -2.4454039e-08 4.9835796e-07 -2.0942371e-08 -5.507777e-07 -306.3078 0 364880 -306.3078 -306.3078 7.5926484e-09 6.8606627e-09 8.6625541e-09 7.2547284e-09 -306.3078 0 Loop time of 0.517235 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306765054 -306.307802804 -306.307802804 Force two-norm initial, final = 0.429231 1.81767e-11 Force max component initial, final = 0.353613 1.02756e-11 Final line search alpha, max atom move = 1 1.02756e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44468 | 0.44468 | 0.44468 | 0.0 | 85.97 Neigh | 0.014479 | 0.014479 | 0.014479 | 0.0 | 2.80 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 2.79 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.10 Other | | 0.04303 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 364880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364880 -306.30448 -306.30448 122.04348 154.36556 -28.67991 240.4448 -306.30448 0 364900 -306.30493 -306.30493 3.0376836 -15.20799 31.628758 -7.3077176 -306.30493 0 365000 -306.30505 -306.30505 5.0179249 6.3082107 -2.8115485 11.557112 -306.30505 0 365100 -306.30505 -306.30505 1.3535752 0.98148041 -0.22914176 3.308387 -306.30505 0 365200 -306.30505 -306.30505 1.3091807 2.5854541 1.9494355 -0.6073476 -306.30505 0 365300 -306.30505 -306.30505 0.10023612 0.11050683 0.29742021 -0.1072187 -306.30505 0 365400 -306.30505 -306.30505 0.046846275 -0.059525127 0.14225659 0.057807361 -306.30505 0 365500 -306.30505 -306.30505 0.0079404776 0.0023573017 0.0053573094 0.016106822 -306.30505 0 365600 -306.30505 -306.30505 0.00020294972 -4.7476272e-05 0.00030115283 0.00035517261 -306.30505 0 365659 -306.30505 -306.30505 -1.3001452e-05 -0.00018609811 0.00033612228 -0.00018902853 -306.30505 0 Loop time of 0.656025 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304478858 -306.305053393 -306.305053393 Force two-norm initial, final = 0.346533 8.13537e-07 Force max component initial, final = 0.285163 3.9878e-07 Final line search alpha, max atom move = 1 3.9878e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55873 | 0.55873 | 0.55873 | 0.0 | 85.17 Neigh | 0.023571 | 0.023571 | 0.023571 | 0.0 | 3.59 Comm | 0.019002 | 0.019002 | 0.019002 | 0.0 | 2.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.11 Other | | 0.05387 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365659 -306.30334 -306.30334 83.908919 99.755761 -17.86653 169.83753 -306.30334 0 365700 -306.30354 -306.30354 5.1444274 4.9072042 4.9869281 5.53915 -306.30354 0 365800 -306.30356 -306.30356 0.18172919 0.19373816 0.17992882 0.1715206 -306.30356 0 365900 -306.30356 -306.30356 -0.25598674 -0.094682604 -0.32892341 -0.34435422 -306.30356 0 366000 -306.30356 -306.30356 -0.16656764 -0.19387257 -0.012020657 -0.2938097 -306.30356 0 366100 -306.30356 -306.30356 0.039997243 -0.070599212 0.091777626 0.098813315 -306.30356 0 366200 -306.30356 -306.30356 0.00040332226 -0.066773197 0.094124091 -0.026140927 -306.30356 0 366300 -306.30356 -306.30356 -0.051081753 -0.066413928 -0.04621728 -0.040614051 -306.30356 0 366400 -306.30356 -306.30356 -0.0031543094 -0.0012531151 -0.003715387 -0.004494426 -306.30356 0 366500 -306.30356 -306.30356 0.00027205661 0.00017475518 0.00013504493 0.0005063697 -306.30356 0 366600 -306.30356 -306.30356 -1.2018313e-05 -1.0354662e-05 -1.4399545e-05 -1.1300733e-05 -306.30356 0 366700 -306.30356 -306.30356 -4.4459048e-08 -4.9566817e-08 -4.1792215e-08 -4.2018111e-08 -306.30356 0 366739 -306.30356 -306.30356 2.7467949e-09 -7.33687e-09 8.5584749e-09 7.01878e-09 -306.30356 0 Loop time of 0.945304 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303335173 -306.303563811 -306.303563811 Force two-norm initial, final = 0.237189 1.6759e-11 Force max component initial, final = 0.201466 1.01548e-11 Final line search alpha, max atom move = 1 1.01548e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81998 | 0.81998 | 0.81998 | 0.0 | 86.74 Neigh | 0.016418 | 0.016418 | 0.016418 | 0.0 | 1.74 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 2.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.11 Other | | 0.08108 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 366739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366739 -306.30245 -306.30245 39.780805 33.66883 -6.0953143 91.7689 -306.30245 0 366800 -306.3025 -306.3025 2.0093165 1.2473692 5.1571715 -0.37659113 -306.3025 0 366900 -306.3025 -306.3025 0.79660948 -0.036356157 0.5909902 1.8351944 -306.3025 0 367000 -306.3025 -306.3025 1.5577947 1.7299168 0.30833035 2.635137 -306.3025 0 367100 -306.3025 -306.3025 -0.86858469 -1.2492434 -0.80543532 -0.55107538 -306.3025 0 367200 -306.3025 -306.3025 0.0055122944 -0.035074452 0.032625081 0.018986254 -306.3025 0 367300 -306.3025 -306.3025 0.0011854426 0.0007371451 -0.0005905368 0.0034097194 -306.3025 0 367400 -306.3025 -306.3025 0.0058392892 0.0056233655 0.0041909767 0.0077035255 -306.3025 0 367437 -306.3025 -306.3025 -0.00044332559 -0.0013247338 3.2794478e-05 -3.8037422e-05 -306.3025 0 Loop time of 0.582951 on 1 procs for 698 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302452635 -306.302500401 -306.302500401 Force two-norm initial, final = 0.116879 1.83125e-06 Force max component initial, final = 0.108874 1.57172e-06 Final line search alpha, max atom move = 1 1.57172e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50777 | 0.50777 | 0.50777 | 0.0 | 87.10 Neigh | 0.0082893 | 0.0082893 | 0.0082893 | 0.0 | 1.42 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.88 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.10 Other | | 0.04939 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 367437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367437 -306.30184 -306.30184 -6.9063893 -33.092255 5.7469363 6.6261507 -306.30184 0 367500 -306.30189 -306.30189 0.35005584 -0.96167131 0.53216088 1.4796779 -306.30189 0 367600 -306.30189 -306.30189 -0.24154485 -0.09252993 -0.11420241 -0.5179022 -306.30189 0 367700 -306.30189 -306.30189 -0.0021536798 0.083053973 -0.037062432 -0.052452581 -306.30189 0 367800 -306.30189 -306.30189 -0.0077071601 -0.2004317 -0.22261078 0.39992101 -306.30189 0 367900 -306.30189 -306.30189 0.00093103571 0.0008545636 0.0014746378 0.00046390572 -306.30189 0 368000 -306.30189 -306.30189 0.00047379697 0.00047363813 0.00052967174 0.00041808105 -306.30189 0 368100 -306.30189 -306.30189 6.0434119e-06 5.784492e-06 7.6620044e-06 4.6837393e-06 -306.30189 0 368166 -306.30189 -306.30189 2.1789695e-07 2.2725961e-06 -1.2221444e-06 -3.9676082e-07 -306.30189 0 Loop time of 0.711562 on 1 procs for 729 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 = -306.301837276 -306.301893688 -306.301893688 Force two-norm initial, final = 0.0498121 3.11705e-09 Force max component initial, final = 0.0392627 2.69644e-09 Final line search alpha, max atom move = 1 2.69644e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62965 | 0.62965 | 0.62965 | 0.0 | 88.49 Neigh | 0.0028839 | 0.0028839 | 0.0028839 | 0.0 | 0.41 Comm | 0.01907 | 0.01907 | 0.01907 | 0.0 | 2.68 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.05908 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 368166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368166 -306.30236 -306.30236 -51.637507 -90.564941 17.069972 -81.417553 -306.30236 0 368200 -306.30262 -306.30262 -1.2681252 -1.8186761 8.953084 -10.938784 -306.30262 0 368300 -306.30263 -306.30263 2.051427 0.77937499 2.0220011 3.3529049 -306.30263 0 368400 -306.30263 -306.30263 -0.60216932 -1.5295506 0.4162521 -0.69320946 -306.30263 0 368500 -306.30263 -306.30263 -0.15770804 0.58750427 -0.49907021 -0.56155818 -306.30263 0 368600 -306.30263 -306.30263 0.0081718877 -0.0019845907 0.020805042 0.0056952122 -306.30263 0 368700 -306.30263 -306.30263 0.0028906712 0.01865146 0.0041004357 -0.014079882 -306.30263 0 368800 -306.30263 -306.30263 0.0018400515 0.0026369005 -0.0013944407 0.0042776946 -306.30263 0 368900 -306.30263 -306.30263 1.7820494e-06 -2.8431872e-06 -1.1323377e-05 1.9512713e-05 -306.30263 0 369000 -306.30263 -306.30263 8.930824e-10 -5.0283641e-08 2.5170824e-08 2.7792065e-08 -306.30263 0 369100 -306.30263 -306.30263 1.0923752e-08 1.9672798e-08 -9.593745e-10 1.4057831e-08 -306.30263 0 369144 -306.30263 -306.30263 1.8427863e-09 6.0148371e-10 3.09033e-09 1.8365453e-09 -306.30263 0 Loop time of 0.870476 on 1 procs for 978 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302355144 -306.302627827 -306.302627827 Force two-norm initial, final = 0.156122 6.5745e-12 Force max component initial, final = 0.10745 3.66583e-12 Final line search alpha, max atom move = 1 3.66583e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75943 | 0.75943 | 0.75943 | 0.0 | 87.24 Neigh | 0.0083089 | 0.0083089 | 0.0083089 | 0.0 | 0.95 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 2.80 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.07729 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 369144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369144 -306.3053 -306.3053 -88.946844 -132.35049 30.080599 -164.57064 -306.3053 0 369200 -306.30597 -306.30597 -1.3393437 -2.2663653 -4.4298448 2.6781791 -306.30597 0 369300 -306.30598 -306.30598 -0.11087181 -0.11696008 -0.053783948 -0.16187141 -306.30598 0 369400 -306.30599 -306.30599 -2.3396025 -1.7742461 -3.626951 -1.6176106 -306.30599 0 369500 -306.30599 -306.30599 -0.46850705 -0.4728679 -0.6848301 -0.24782316 -306.30599 0 369600 -306.30599 -306.30599 0.045326354 0.077921139 0.0056681839 0.05238974 -306.30599 0 369700 -306.30599 -306.30599 0.0018954431 0.0036442745 -0.0013966849 0.0034387397 -306.30599 0 369776 -306.30599 -306.30599 0.00012323623 -0.00018520909 0.00061406495 -5.914717e-05 -306.30599 0 Loop time of 0.553518 on 1 procs for 632 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305304741 -306.305985227 -306.305985227 Force two-norm initial, final = 0.265936 1.01695e-06 Force max component initial, final = 0.195232 7.28248e-07 Final line search alpha, max atom move = 1 7.28248e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47453 | 0.47453 | 0.47453 | 0.0 | 85.73 Neigh | 0.013351 | 0.013351 | 0.013351 | 0.0 | 2.41 Comm | 0.016459 | 0.016459 | 0.016459 | 0.0 | 2.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Other | | 0.04848 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369776 -306.31163 -306.31163 -117.82385 -157.71998 45.123674 -240.87526 -306.31163 0 369800 -306.31272 -306.31272 -6.4218688 -25.203902 11.76477 -5.8264749 -306.31272 0 369900 -306.31287 -306.31287 -6.0561901 -15.49052 1.8043116 -4.4823615 -306.31287 0 370000 -306.31287 -306.31287 -1.1427765 0.079222162 -1.6405701 -1.8669815 -306.31287 0 370100 -306.31287 -306.31287 -1.0937193 -1.813169 -0.92432039 -0.54366862 -306.31287 0 370200 -306.31288 -306.31288 0.10596285 0.13305467 0.099697489 0.085136384 -306.31288 0 370300 -306.31288 -306.31288 0.013653267 0.017629647 0.0011322408 0.022197913 -306.31288 0 370400 -306.31288 -306.31288 0.053790061 0.061984686 -0.0072518767 0.10663737 -306.31288 0 370500 -306.31288 -306.31288 0.00013745595 5.8515229e-05 0.0030466964 -0.0026928438 -306.31288 0 370600 -306.31288 -306.31288 -5.395025e-08 3.2109114e-06 -9.5711239e-07 -2.4156498e-06 -306.31288 0 370700 -306.31288 -306.31288 -1.1174442e-07 -1.9117756e-07 2.9526514e-09 -1.4700834e-07 -306.31288 0 370800 -306.31288 -306.31288 2.5648009e-09 1.2658301e-08 -2.1344021e-08 1.6380123e-08 -306.31288 0 370847 -306.31288 -306.31288 -1.2109435e-09 -6.8198012e-11 -1.9371175e-09 -1.627515e-09 -306.31288 0 Loop time of 0.932659 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311630616 -306.312875121 -306.312875121 Force two-norm initial, final = 0.361641 7.00039e-12 Force max component initial, final = 0.285702 2.29664e-12 Final line search alpha, max atom move = 1 2.29664e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80009 | 0.80009 | 0.80009 | 0.0 | 85.79 Neigh | 0.021695 | 0.021695 | 0.021695 | 0.0 | 2.33 Comm | 0.027621 | 0.027621 | 0.027621 | 0.0 | 2.96 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.11 Other | | 0.08206 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370847 -306.32211 -306.32211 -139.32381 -160.94658 56.243759 -313.26861 -306.32211 0 370900 -306.32395 -306.32395 -9.4135256 -5.1617255 -14.964799 -8.1140526 -306.32395 0 371000 -306.32404 -306.32404 1.6001225 4.0635868 2.626033 -1.8892523 -306.32404 0 371100 -306.32404 -306.32404 -0.54797921 -0.27741703 -0.48228256 -0.88423803 -306.32404 0 371200 -306.32404 -306.32404 1.6322326 0.40271223 1.7684252 2.7255604 -306.32404 0 371300 -306.32405 -306.32405 -0.027548996 -0.089974224 -0.026783936 0.034111171 -306.32405 0 371400 -306.32405 -306.32405 -5.6340867e-06 0.00012810678 -0.00014345051 -1.558526e-06 -306.32405 0 371500 -306.32405 -306.32405 -1.9877271e-05 -2.730408e-05 -8.2571116e-06 -2.4070621e-05 -306.32405 0 371596 -306.32405 -306.32405 -8.1854232e-08 1.7701369e-07 -1.5867243e-07 -2.6390396e-07 -306.32405 0 Loop time of 0.656156 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.322105671 -306.324045155 -306.324045155 Force two-norm initial, final = 0.442104 4.22927e-10 Force max component initial, final = 0.371478 3.12959e-10 Final line search alpha, max atom move = 1 3.12959e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5499 | 0.5499 | 0.5499 | 0.0 | 83.81 Neigh | 0.028332 | 0.028332 | 0.028332 | 0.0 | 4.32 Comm | 0.020604 | 0.020604 | 0.020604 | 0.0 | 3.14 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.11 Other | | 0.05646 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 371596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371596 -306.33789 -306.33789 -155.64743 -141.38139 58.034506 -383.59541 -306.33789 0 371600 -306.33848 -306.33848 -412.41169 -374.46561 -748.11256 -114.6569 -306.33848 0 371700 -306.34062 -306.34062 -10.618948 -16.210807 -0.020154918 -15.625882 -306.34062 0 371800 -306.34064 -306.34064 -1.6137215 -0.83074783 -2.6328326 -1.3775841 -306.34064 0 371900 -306.34064 -306.34064 0.031261531 0.027615057 0.03636519 0.029804347 -306.34064 0 371989 -306.34064 -306.34064 1.1727055e-05 -9.7598015e-05 -5.0758286e-05 0.00018353747 -306.34064 0 Loop time of 0.365806 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 = -306.337894862 -306.340641234 -306.340641234 Force two-norm initial, final = 0.511692 1.59485e-06 Force max component initial, final = 0.45474 4.86824e-07 Final line search alpha, max atom move = 1 4.86824e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29906 | 0.29906 | 0.29906 | 0.0 | 81.75 Neigh | 0.023774 | 0.023774 | 0.023774 | 0.0 | 6.50 Comm | 0.011324 | 0.011324 | 0.011324 | 0.0 | 3.10 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.10 Other | | 0.0312 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 371989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371989 -306.36052 -306.36052 -169.25986 -104.88245 47.635897 -450.53304 -306.36052 0 372000 -306.36322 -306.36322 -176.06076 -70.118998 -320.28776 -137.77553 -306.36322 0 372100 -306.36409 -306.36409 15.582142 -51.861703 93.251968 5.3561599 -306.36409 0 372200 -306.36413 -306.36413 0.37237461 0.10860086 0.66190469 0.34661827 -306.36413 0 372300 -306.36413 -306.36413 0.17488829 0.2836565 0.20665098 0.034357402 -306.36413 0 372400 -306.36413 -306.36413 -0.38722695 -0.43039611 -0.44870074 -0.28258399 -306.36413 0 372500 -306.36413 -306.36413 -0.0023764371 -0.11239352 0.058618209 0.046645998 -306.36413 0 372600 -306.36413 -306.36413 0.041795177 0.064194926 0.058453401 0.0027372027 -306.36413 0 372700 -306.36413 -306.36413 -0.034194619 -0.067865757 -0.052250428 0.017532327 -306.36413 0 372800 -306.36413 -306.36413 0.00015365469 -0.0010945006 -0.0022253647 0.0037808294 -306.36413 0 372900 -306.36413 -306.36413 -1.8415204e-09 -2.1693299e-07 3.7000304e-07 -1.5859461e-07 -306.36413 0 373000 -306.36413 -306.36413 -1.0870823e-08 -1.1846749e-08 -5.1799558e-09 -1.5585765e-08 -306.36413 0 373014 -306.36413 -306.36413 2.8028055e-08 2.8644211e-08 1.7531346e-08 3.7908608e-08 -306.36413 0 Loop time of 0.915662 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.360524629 -306.36413486 -306.36413486 Force two-norm initial, final = 0.575712 7.36853e-11 Force max component initial, final = 0.533913 4.49331e-11 Final line search alpha, max atom move = 1 4.49331e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78195 | 0.78195 | 0.78195 | 0.0 | 85.40 Neigh | 0.023359 | 0.023359 | 0.023359 | 0.0 | 2.55 Comm | 0.027559 | 0.027559 | 0.027559 | 0.0 | 3.01 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.10 Other | | 0.08163 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 373014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373014 -306.39128 -306.39128 -184.68967 -69.023913 24.55018 -509.59527 -306.39128 0 373100 -306.3956 -306.3956 5.1109959 6.8603287 5.3692308 3.1034281 -306.3956 0 373200 -306.39568 -306.39568 -2.2622263 -2.2602807 -2.0344339 -2.4919642 -306.39568 0 373300 -306.39568 -306.39568 0.0016543714 0.03476671 0.007585075 -0.037388671 -306.39568 0 373400 -306.39568 -306.39568 -0.00032505567 7.9807966e-05 -0.00010953662 -0.00094543836 -306.39568 0 373500 -306.39568 -306.39568 -2.4810076e-07 -1.8628219e-06 -1.2832968e-06 2.4018164e-06 -306.39568 0 373600 -306.39568 -306.39568 -7.0118493e-09 2.3252518e-08 7.9282154e-08 -1.2357022e-07 -306.39568 0 373680 -306.39568 -306.39568 -1.6223924e-10 8.4280674e-10 1.3819857e-10 -1.467723e-09 -306.39568 0 Loop time of 0.642523 on 1 procs for 666 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.391282664 -306.395682444 -306.395682444 Force two-norm initial, final = 0.635985 3.30002e-12 Force max component initial, final = 0.60368 1.73915e-12 Final line search alpha, max atom move = 1 1.73915e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52442 | 0.52442 | 0.52442 | 0.0 | 81.62 Neigh | 0.041132 | 0.041132 | 0.041132 | 0.0 | 6.40 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 3.15 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.10 Other | | 0.05597 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 373680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373680 -306.43009 -306.43009 -204.90553 -56.084009 -7.6167505 -551.01583 -306.43009 0 373700 -306.43408 -306.43408 -207.52022 -191.01695 -243.09344 -188.45026 -306.43408 0 373800 -306.43492 -306.43492 -0.15801136 8.0338923 6.8700218 -15.377948 -306.43492 0 373900 -306.43495 -306.43495 -1.8464914 -1.2609005 -1.280455 -2.9981188 -306.43495 0 374000 -306.43495 -306.43495 -1.3180778 -2.487151 -0.80404296 -0.66303927 -306.43495 0 374100 -306.43495 -306.43495 0.21388632 -0.13950152 0.36559538 0.4155651 -306.43495 0 374200 -306.43495 -306.43495 0.67314758 0.54949852 0.62153913 0.8484051 -306.43495 0 374300 -306.43495 -306.43495 0.13966779 0.097839174 0.34390248 -0.022738283 -306.43495 0 374400 -306.43495 -306.43495 0.67488784 0.63136224 0.60708277 0.78621853 -306.43495 0 374500 -306.43495 -306.43495 -0.0013329184 0.00068441691 0.0033268748 -0.0080100468 -306.43495 0 374600 -306.43495 -306.43495 -0.00050039075 -0.00065502692 -0.00030606638 -0.00054007895 -306.43495 0 374700 -306.43495 -306.43495 -4.9789508e-05 -3.8384343e-05 -7.7298293e-05 -3.368589e-05 -306.43495 0 374800 -306.43495 -306.43495 3.9775511e-07 3.7815587e-07 3.9713492e-07 4.1797453e-07 -306.43495 0 374900 -306.43495 -306.43495 -7.6304408e-09 -3.1467691e-09 -1.1466568e-08 -8.2779853e-09 -306.43495 0 374956 -306.43495 -306.43495 -8.8726425e-10 8.0778122e-10 -2.0624768e-09 -1.4070972e-09 -306.43495 0 Loop time of 1.16494 on 1 procs for 1276 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.430092408 -306.434950679 -306.434950679 Force two-norm initial, final = 0.682273 4.07051e-12 Force max component initial, final = 0.652481 2.44076e-12 Final line search alpha, max atom move = 1 2.44076e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98201 | 0.98201 | 0.98201 | 0.0 | 84.30 Neigh | 0.042067 | 0.042067 | 0.042067 | 0.0 | 3.61 Comm | 0.034706 | 0.034706 | 0.034706 | 0.0 | 2.98 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.14 Other | | 0.1043 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 374956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374956 -306.47448 -306.47448 -214.20956 -53.280176 -39.262638 -550.08587 -306.47448 0 375000 -306.47871 -306.47871 -46.15655 -55.734996 -51.015328 -31.719326 -306.47871 0 375100 -306.47901 -306.47901 8.3704293 5.3084775 11.947722 7.8550886 -306.47901 0 375200 -306.47901 -306.47901 -0.079939583 -0.21966758 -0.020377106 0.00022593637 -306.47901 0 375300 -306.47901 -306.47901 -0.0040390767 -0.043998126 0.066736687 -0.034855791 -306.47901 0 375400 -306.47901 -306.47901 0.0031043925 0.010173166 -0.0023319768 0.001471988 -306.47901 0 375500 -306.47901 -306.47901 0.00024241648 0.00024165372 0.00026772396 0.00021787176 -306.47901 0 375600 -306.47901 -306.47901 8.6426329e-07 -6.7962813e-06 1.2597256e-06 8.1293456e-06 -306.47901 0 375700 -306.47901 -306.47901 -1.3183385e-07 -1.4232124e-07 -1.337216e-07 -1.194587e-07 -306.47901 0 375774 -306.47901 -306.47901 1.9902575e-09 1.5969901e-10 4.6698513e-09 1.1412223e-09 -306.47901 0 Loop time of 0.728664 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.474477808 -306.479008678 -306.479008678 Force two-norm initial, final = 0.680768 8.18535e-12 Force max component initial, final = 0.651101 5.52435e-12 Final line search alpha, max atom move = 1 5.52435e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61431 | 0.61431 | 0.61431 | 0.0 | 84.31 Neigh | 0.026776 | 0.026776 | 0.026776 | 0.0 | 3.67 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 2.98 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.12 Other | | 0.06481 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 375774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375774 -306.51894 -306.51894 -201.08837 -51.391618 -63.704166 -488.16932 -306.51894 0 375800 -306.5218 -306.5218 -8.088081 -8.2135486 -12.991508 -3.0591861 -306.5218 0 375900 -306.52225 -306.52225 -0.15278373 0.58581342 -1.2167031 0.17253851 -306.52225 0 376000 -306.52226 -306.52226 -0.025012795 -0.017458756 0.047707445 -0.10528707 -306.52226 0 376100 -306.52226 -306.52226 0.0026829955 -0.0023701806 0.005995965 0.0044232021 -306.52226 0 376200 -306.52226 -306.52226 -2.4416855e-06 -6.6282487e-07 -4.3632e-06 -2.2990316e-06 -306.52226 0 376215 -306.52226 -306.52226 3.8664235e-06 -1.3608984e-05 -1.3528365e-05 3.8736619e-05 -306.52226 0 Loop time of 0.409031 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.518937131 -306.522258319 -306.522258319 Force two-norm initial, final = 0.606976 5.4211e-08 Force max component initial, final = 0.577578 4.58422e-08 Final line search alpha, max atom move = 1 4.58422e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3235 | 0.3235 | 0.3235 | 0.0 | 79.09 Neigh | 0.037895 | 0.037895 | 0.037895 | 0.0 | 9.26 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 3.29 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.09 Other | | 0.03373 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376215 -306.55608 -306.55608 -169.86788 -54.553985 -82.494959 -372.5547 -306.55608 0 376300 -306.5578 -306.5578 -4.1480554 -4.5006281 -3.8818963 -4.0616418 -306.5578 0 376400 -306.55784 -306.55784 -0.34555144 -0.46056127 0.38958083 -0.96567389 -306.55784 0 376500 -306.55784 -306.55784 -0.81886262 -1.4645821 -0.47435229 -0.51765353 -306.55784 0 376600 -306.55784 -306.55784 -0.40806593 -0.30694642 -0.42783385 -0.48941752 -306.55784 0 376700 -306.55784 -306.55784 -0.082487892 -0.066017122 -0.096805906 -0.084640649 -306.55784 0 376800 -306.55784 -306.55784 -0.0045438582 0.058288289 -0.042353812 -0.029566051 -306.55784 0 376900 -306.55784 -306.55784 -0.004669613 -0.0043066041 -0.0024112721 -0.0072909627 -306.55784 0 377000 -306.55784 -306.55784 2.7741225e-07 -3.7492649e-06 4.6094275e-06 -2.7925894e-08 -306.55784 0 377100 -306.55784 -306.55784 8.6016962e-09 3.9862575e-08 1.7746523e-08 -3.180401e-08 -306.55784 0 377200 -306.55784 -306.55784 -1.0268241e-08 1.1274039e-08 -2.293958e-08 -1.9139181e-08 -306.55784 0 377300 -306.55784 -306.55784 5.2752131e-10 3.9360848e-10 5.9635743e-10 5.9259802e-10 -306.55784 0 377334 -306.55784 -306.55784 -1.267476e-09 3.0689822e-10 -3.3827233e-09 -7.2660296e-10 -306.55784 0 Loop time of 1.02007 on 1 procs for 1119 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.556080801 -306.557844745 -306.557844745 Force two-norm initial, final = 0.470929 4.22313e-12 Force max component initial, final = 0.440637 3.99975e-12 Final line search alpha, max atom move = 1 3.99975e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86499 | 0.86499 | 0.86499 | 0.0 | 84.80 Neigh | 0.029971 | 0.029971 | 0.029971 | 0.0 | 2.94 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 3.03 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.11 Other | | 0.09284 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377334 -306.57941 -306.57941 -127.52223 -63.005767 -97.718831 -221.84208 -306.57941 0 377400 -306.57991 -306.57991 -3.9162203 -2.3568455 -15.191518 5.7997022 -306.57991 0 377500 -306.57995 -306.57995 -0.9386237 0.14421975 -2.1612099 -0.79888101 -306.57995 0 377600 -306.57995 -306.57995 -0.073593938 -0.041831278 -0.089272556 -0.08967798 -306.57995 0 377691 -306.57995 -306.57995 -0.062701107 -0.067183681 -0.028276923 -0.092642719 -306.57995 0 Loop time of 0.360859 on 1 procs for 357 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 = -306.579414395 -306.579947047 -306.579947047 Force two-norm initial, final = 0.302874 0.000151643 Force max component initial, final = 0.262315 0.000109547 Final line search alpha, max atom move = 1 0.000109547 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28447 | 0.28447 | 0.28447 | 0.0 | 78.83 Neigh | 0.033034 | 0.033034 | 0.033034 | 0.0 | 9.15 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 3.29 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.10 Other | | 0.03105 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 377691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377691 -306.5856 -306.5856 -79.783311 -71.268565 -109.67506 -58.406309 -306.5856 0 377700 -306.58563 -306.58563 15.382472 -15.748298 28.671713 33.224 -306.58563 0 377800 -306.58564 -306.58564 -1.3177033 -2.0390481 -0.98783031 -0.92623142 -306.58564 0 377900 -306.58564 -306.58564 -1.1437493 -2.1400985 -0.87763337 -0.41351592 -306.58564 0 378000 -306.58564 -306.58564 -0.53011257 -0.99379965 -0.051095851 -0.54544221 -306.58564 0 378100 -306.58564 -306.58564 0.74706325 2.0314557 0.18502202 0.024712087 -306.58564 0 378200 -306.58564 -306.58564 -0.14514116 -0.12284795 -0.26575172 -0.046823805 -306.58564 0 378300 -306.58564 -306.58564 0.00060706808 0.00091044196 0.00054125464 0.00036950765 -306.58564 0 378368 -306.58564 -306.58564 -0.00013874747 -0.00019071463 -0.00011813078 -0.00010739699 -306.58564 0 Loop time of 0.573623 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.585596443 -306.585643454 -306.585643454 Force two-norm initial, final = 0.170344 2.97584e-07 Force max component initial, final = 0.129661 2.2545e-07 Final line search alpha, max atom move = 1 2.2545e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49905 | 0.49905 | 0.49905 | 0.0 | 87.00 Neigh | 0.0048652 | 0.0048652 | 0.0048652 | 0.0 | 0.85 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 2.90 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.11 Other | | 0.05231 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 378368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378368 -306.57527 -306.57527 -30.235336 -69.915494 -117.09747 96.306954 -306.57527 0 378400 -306.57557 -306.57557 -1.5613194 -0.84244902 1.5448683 -5.3863774 -306.57557 0 378500 -306.57558 -306.57558 0.69945414 0.43359082 1.1824227 0.48234893 -306.57558 0 378600 -306.57559 -306.57559 0.42766119 0.56082669 0.089990433 0.63216645 -306.57559 0 378700 -306.57559 -306.57559 0.13536914 0.12890863 0.031629096 0.24556969 -306.57559 0 378800 -306.57559 -306.57559 -0.024269552 -0.080584031 0.040831156 -0.033055782 -306.57559 0 378900 -306.57559 -306.57559 -0.0056621019 -0.012789398 -0.0012289029 -0.0029680053 -306.57559 0 378964 -306.57559 -306.57559 -0.0050374967 -0.0055925112 -0.0055610802 -0.0039588988 -306.57559 0 Loop time of 0.511575 on 1 procs for 596 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 = -306.575272101 -306.575585356 -306.575585356 Force two-norm initial, final = 0.206989 1.71107e-05 Force max component initial, final = 0.138422 6.61122e-06 Final line search alpha, max atom move = 1 6.61122e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43641 | 0.43641 | 0.43641 | 0.0 | 85.31 Neigh | 0.014433 | 0.014433 | 0.014433 | 0.0 | 2.82 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 2.95 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.10 Other | | 0.04497 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 378964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378964 -306.55227 -306.55227 26.760903 -34.198628 -117.33739 231.81872 -306.55227 0 379000 -306.55324 -306.55324 -28.480326 -31.912427 -24.885334 -28.643216 -306.55324 0 379100 -306.5533 -306.5533 0.18312228 -1.2417045 1.4938821 0.29718924 -306.5533 0 379200 -306.55331 -306.55331 0.2718291 -0.091134338 0.58520862 0.32141302 -306.55331 0 379300 -306.55331 -306.55331 0.17051098 0.17296756 0.30273068 0.035834702 -306.55331 0 379400 -306.55331 -306.55331 0.001952266 -0.0057265744 -0.0035985067 0.015181879 -306.55331 0 379500 -306.55331 -306.55331 -5.0062486e-07 0.00054842074 -0.0033368319 0.0027869093 -306.55331 0 379559 -306.55331 -306.55331 -0.013766254 -0.011556406 -0.014639552 -0.015102804 -306.55331 0 Loop time of 0.517745 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.552265633 -306.553306813 -306.553306813 Force two-norm initial, final = 0.328745 2.94007e-05 Force max component initial, final = 0.274027 1.7848e-05 Final line search alpha, max atom move = 1 1.7848e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44133 | 0.44133 | 0.44133 | 0.0 | 85.24 Neigh | 0.01449 | 0.01449 | 0.01449 | 0.0 | 2.80 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 2.94 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.10 Other | | 0.04603 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 379559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379559 -306.51645 -306.51645 205.04706 67.091317 140.37516 407.67469 -306.51645 0 379600 -306.51841 -306.51841 -12.888587 -18.082964 -7.2707127 -13.312083 -306.51841 0 379700 -306.51853 -306.51853 0.20056096 -0.54208909 0.42886642 0.71490556 -306.51853 0 379800 -306.51853 -306.51853 0.80190517 0.0024594579 1.0978568 1.3053993 -306.51853 0 379900 -306.51853 -306.51853 0.36476991 0.22249492 0.22479242 0.64702239 -306.51853 0 380000 -306.51853 -306.51853 0.023040729 0.058422826 0.082721565 -0.072022203 -306.51853 0 380100 -306.51853 -306.51853 -0.00015999064 -0.0007261466 -0.00033323773 0.0005794124 -306.51853 0 380200 -306.51853 -306.51853 -4.3906854e-05 -0.00062326202 0.00014336156 0.0003481799 -306.51853 0 380203 -306.51853 -306.51853 0.0007263957 0.00093794681 -0.00045670286 0.0016979432 -306.51853 0 Loop time of 0.54994 on 1 procs for 644 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.516452002 -306.518529515 -306.518529515 Force two-norm initial, final = 0.535596 2.37542e-06 Force max component initial, final = 0.481926 2.00705e-06 Final line search alpha, max atom move = 1 2.00705e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46879 | 0.46879 | 0.46879 | 0.0 | 85.24 Neigh | 0.016037 | 0.016037 | 0.016037 | 0.0 | 2.92 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 2.92 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.10 Other | | 0.04837 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 380203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380203 -306.48709 -306.48709 97.835592 49.632591 -112.31872 356.19291 -306.48709 0 380300 -306.48918 -306.48918 11.871133 15.673741 15.609727 4.3299316 -306.48918 0 380400 -306.48921 -306.48921 -0.54514538 0.13284239 -0.98889748 -0.77938105 -306.48921 0 380500 -306.48921 -306.48921 0.22883131 0.26823262 0.52085397 -0.10259266 -306.48921 0 380600 -306.48921 -306.48921 -0.84246436 -0.87770581 -0.58391275 -1.0657745 -306.48921 0 380700 -306.48921 -306.48921 0.016089417 0.013323032 0.012744794 0.022200427 -306.48921 0 380800 -306.48921 -306.48921 0.015547005 0.016019456 0.013053634 0.017567925 -306.48921 0 380900 -306.48921 -306.48921 0.0016620885 0.0043560315 0.0047706763 -0.0041404423 -306.48921 0 381000 -306.48921 -306.48921 1.2040069e-06 3.5556491e-06 -1.6250874e-06 1.6814588e-06 -306.48921 0 381009 -306.48921 -306.48921 -1.3915965e-07 9.1371543e-06 5.1597809e-06 -1.4714414e-05 -306.48921 0 Loop time of 0.688428 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.487085297 -306.489207443 -306.489207443 Force two-norm initial, final = 0.471691 2.33304e-08 Force max component initial, final = 0.421187 1.73951e-08 Final line search alpha, max atom move = 1 1.73951e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57022 | 0.57022 | 0.57022 | 0.0 | 82.83 Neigh | 0.038032 | 0.038032 | 0.038032 | 0.0 | 5.52 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 3.08 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.10 Other | | 0.05814 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 381009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381009 -306.45579 -306.45579 149.12977 135.6874 -100.21635 411.91826 -306.45579 0 381100 -306.45828 -306.45828 6.3774405 8.7620329 3.4603099 6.9099787 -306.45828 0 381200 -306.45833 -306.45833 -0.5697856 -1.3097173 -0.97304193 0.5734024 -306.45833 0 381300 -306.45833 -306.45833 -0.40946029 -0.18698657 -0.15156889 -0.8898254 -306.45833 0 381400 -306.45833 -306.45833 0.022379601 -0.29211874 0.20940667 0.14985088 -306.45833 0 381500 -306.45833 -306.45833 -0.0012971976 -0.0010994093 -0.0017251482 -0.0010670353 -306.45833 0 381577 -306.45833 -306.45833 -4.3738879e-05 -1.2903094e-06 -0.00011631759 -1.3608739e-05 -306.45833 0 Loop time of 0.487245 on 1 procs for 568 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 = -306.455793112 -306.458330151 -306.458330151 Force two-norm initial, final = 0.552247 1.43359e-07 Force max component initial, final = 0.487155 1.37633e-07 Final line search alpha, max atom move = 1 1.37633e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40047 | 0.40047 | 0.40047 | 0.0 | 82.19 Neigh | 0.030693 | 0.030693 | 0.030693 | 0.0 | 6.30 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 3.08 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.04049 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 381577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381577 -306.42634 -306.42634 185.23484 208.12097 -82.065646 429.64919 -306.42634 0 381600 -306.42858 -306.42858 9.3469003 16.826032 2.6529169 8.5617514 -306.42858 0 381700 -306.42888 -306.42888 0.78350281 -0.77204451 0.9401689 2.182384 -306.42888 0 381800 -306.42889 -306.42889 -0.027010145 -0.11121112 -0.051002891 0.081183577 -306.42889 0 381900 -306.42889 -306.42889 -0.12759739 -0.16273584 -0.10500846 -0.11504787 -306.42889 0 381998 -306.42889 -306.42889 -0.00092533538 -0.00056633462 -0.0011471735 -0.001062498 -306.42889 0 Loop time of 0.363659 on 1 procs for 421 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 = -306.426338643 -306.428889444 -306.428889444 Force two-norm initial, final = 0.59603 2.52789e-06 Force max component initial, final = 0.508237 1.35778e-06 Final line search alpha, max atom move = 1 1.35778e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30526 | 0.30526 | 0.30526 | 0.0 | 83.94 Neigh | 0.01601 | 0.01601 | 0.01601 | 0.0 | 4.40 Comm | 0.011186 | 0.011186 | 0.011186 | 0.0 | 3.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.11 Other | | 0.03075 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 381998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381998 -306.40056 -306.40056 212.09868 267.70577 -60.913427 429.50371 -306.40056 0 382000 -306.40076 -306.40076 -30.728785 -32.426849 8.2007132 -67.96022 -306.40076 0 382100 -306.40288 -306.40288 -3.019486 -2.7986979 -3.3308152 -2.9289449 -306.40288 0 382200 -306.40289 -306.40289 0.17720203 -0.32300448 0.62745482 0.22715574 -306.40289 0 382300 -306.40289 -306.40289 0.16298581 0.045673328 0.075100646 0.36818347 -306.40289 0 382400 -306.40289 -306.40289 0.18667116 0.023906211 0.32306983 0.21303744 -306.40289 0 382500 -306.40289 -306.40289 0.041933836 0.07059378 0.060830666 -0.0056229383 -306.40289 0 382600 -306.40289 -306.40289 0.098775644 0.39636917 0.015469703 -0.11551194 -306.40289 0 382700 -306.40289 -306.40289 0.025539299 0.028609219 0.021728711 0.026279968 -306.40289 0 382800 -306.40289 -306.40289 -0.00011820672 -0.011572578 0.0074431252 0.0037748323 -306.40289 0 382900 -306.40289 -306.40289 8.4724433e-05 0.00017639009 -0.00031053614 0.00038831935 -306.40289 0 383000 -306.40289 -306.40289 3.6572356e-06 2.4540104e-06 3.9872092e-06 4.5304871e-06 -306.40289 0 383006 -306.40289 -306.40289 4.4209065e-07 3.9276245e-07 5.3439865e-07 3.9911085e-07 -306.40289 0 Loop time of 0.840138 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.40056218 -306.402888326 -306.402888326 Force two-norm initial, final = 0.621665 1.12749e-09 Force max component initial, final = 0.508204 6.32708e-10 Final line search alpha, max atom move = 1 6.32708e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71926 | 0.71926 | 0.71926 | 0.0 | 85.61 Neigh | 0.023506 | 0.023506 | 0.023506 | 0.0 | 2.80 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 2.86 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.10 Other | | 0.07226 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 383006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383006 -306.37943 -306.37943 221.15564 289.85688 -44.088885 417.69892 -306.37943 0 383100 -306.38135 -306.38135 -50.363057 -72.130693 -49.116373 -29.842105 -306.38135 0 383200 -306.38137 -306.38137 1.3467205 0.84760902 1.0322265 2.1603261 -306.38137 0 383300 -306.38137 -306.38137 1.6591823 2.5840584 0.7313105 1.6621782 -306.38137 0 383400 -306.38137 -306.38137 0.18805211 0.011355013 0.079085983 0.47371533 -306.38137 0 383500 -306.38137 -306.38137 -0.019919883 -0.060192971 -0.0097147231 0.010148044 -306.38137 0 383600 -306.38137 -306.38137 0.005230435 0.0034575602 0.00058303006 0.011650715 -306.38137 0 383684 -306.38137 -306.38137 0.0053410617 0.0046680894 0.0092470879 0.0021080076 -306.38137 0 Loop time of 0.655418 on 1 procs for 678 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.379428715 -306.381374611 -306.381374611 Force two-norm initial, final = 0.617511 1.52136e-05 Force max component initial, final = 0.494391 1.09518e-05 Final line search alpha, max atom move = 1 1.09518e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54621 | 0.54621 | 0.54621 | 0.0 | 83.34 Neigh | 0.032346 | 0.032346 | 0.032346 | 0.0 | 4.94 Comm | 0.019663 | 0.019663 | 0.019663 | 0.0 | 3.00 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.05644 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 383684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383684 -306.36333 -306.36333 212.46978 269.34749 -25.342905 393.40477 -306.36333 0 383700 -306.36444 -306.36444 93.117788 126.29855 78.874504 74.180307 -306.36444 0 383800 -306.36478 -306.36478 -14.042096 -17.685288 -14.221334 -10.219665 -306.36478 0 383900 -306.3648 -306.3648 -0.62434405 -0.79239499 -0.3437795 -0.73685765 -306.3648 0 384000 -306.3648 -306.3648 -0.17111555 -0.27961037 -0.23195301 -0.0017832549 -306.3648 0 384100 -306.3648 -306.3648 -0.0021691887 -0.0075369002 0.0057119219 -0.0046825879 -306.3648 0 384200 -306.3648 -306.3648 0.00011986539 0.00030492173 0.00058564726 -0.00053097282 -306.3648 0 384300 -306.3648 -306.3648 0.00010657461 0.0034685107 -0.0019680266 -0.0011807603 -306.3648 0 384400 -306.3648 -306.3648 -1.2766547e-06 0.00010589079 0.00015817839 -0.00026789915 -306.3648 0 384470 -306.3648 -306.3648 -3.0777356e-08 -1.813535e-07 1.0532481e-07 -1.6303378e-08 -306.3648 0 Loop time of 0.717744 on 1 procs for 786 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.363326966 -306.36480163 -306.36480163 Force two-norm initial, final = 0.574169 1.45104e-09 Force max component initial, final = 0.465794 2.52032e-10 Final line search alpha, max atom move = 1 2.52032e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60651 | 0.60651 | 0.60651 | 0.0 | 84.50 Neigh | 0.028525 | 0.028525 | 0.028525 | 0.0 | 3.97 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 2.92 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.10 Other | | 0.06088 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384470 -306.35209 -306.35209 178.98611 199.96016 -4.0812913 341.07947 -306.35209 0 384500 -306.35283 -306.35283 9.5209801 22.802691 -3.3518172 9.1120662 -306.35283 0 384600 -306.353 -306.353 -2.5245462 -1.2910384 -1.4470334 -4.8355668 -306.353 0 384700 -306.35301 -306.35301 0.038889385 -0.076404982 -0.12551935 0.31859248 -306.35301 0 384800 -306.35301 -306.35301 0.0010950335 0.010919813 -0.014221727 0.0065870145 -306.35301 0 384819 -306.35301 -306.35301 -0.0012503292 -0.038554581 0.0056590989 0.029144495 -306.35301 0 Loop time of 0.330296 on 1 procs for 349 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.352091665 -306.353008702 -306.353008702 Force two-norm initial, final = 0.473335 5.9025e-05 Force max component initial, final = 0.403976 4.567e-05 Final line search alpha, max atom move = 1 4.567e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26412 | 0.26412 | 0.26412 | 0.0 | 79.96 Neigh | 0.029371 | 0.029371 | 0.029371 | 0.0 | 8.89 Comm | 0.010381 | 0.010381 | 0.010381 | 0.0 | 3.14 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.09 Other | | 0.02603 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 384819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384819 -306.34474 -306.34474 123.04298 90.601627 17.589956 260.93737 -306.34474 0 384900 -306.34514 -306.34514 -3.1323359 -0.17871935 -6.0831548 -3.1351336 -306.34514 0 385000 -306.34515 -306.34515 -0.16543077 -0.13077539 -0.18396229 -0.18155462 -306.34515 0 385100 -306.34515 -306.34515 0.091328304 0.066346593 0.081564439 0.12607388 -306.34515 0 385200 -306.34515 -306.34515 -0.4516487 -0.44625166 -0.43011535 -0.47857909 -306.34515 0 385243 -306.34515 -306.34515 -0.046678592 -0.023341131 -0.09193204 -0.024762605 -306.34515 0 Loop time of 0.405843 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 = -306.344736254 -306.345152803 -306.345152803 Force two-norm initial, final = 0.330014 0.000118798 Force max component initial, final = 0.309143 0.000108948 Final line search alpha, max atom move = 1 0.000108948 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33519 | 0.33519 | 0.33519 | 0.0 | 82.59 Neigh | 0.024177 | 0.024177 | 0.024177 | 0.0 | 5.96 Comm | 0.011969 | 0.011969 | 0.011969 | 0.0 | 2.95 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.11 Other | | 0.03401 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 385243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385243 -306.34019 -306.34019 59.407885 -31.662283 39.069036 170.8169 -306.34019 0 385300 -306.34033 -306.34033 2.1608055 2.4321205 1.9501204 2.1001755 -306.34033 0 385400 -306.34034 -306.34034 -0.23970979 -0.073620058 -0.058166774 -0.58734253 -306.34034 0 385500 -306.34034 -306.34034 -0.10908551 0.035606775 -0.38450139 0.021638095 -306.34034 0 385600 -306.34034 -306.34034 -0.027278988 -0.073125881 -0.023245706 0.014534622 -306.34034 0 385700 -306.34034 -306.34034 0.0002491274 0.00070823275 0.0028078987 -0.0027687492 -306.34034 0 385800 -306.34034 -306.34034 -5.4115153e-05 -5.3798684e-05 -6.0347139e-05 -4.8199635e-05 -306.34034 0 385900 -306.34034 -306.34034 1.900963e-06 3.8864875e-07 2.61874e-06 2.6955003e-06 -306.34034 0 386000 -306.34034 -306.34034 -6.4802798e-09 -1.4897219e-08 -7.4718398e-09 2.9282189e-09 -306.34034 0 386002 -306.34034 -306.34034 1.626384e-07 1.8342838e-07 1.4497493e-07 1.5951189e-07 -306.34034 0 Loop time of 0.686201 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.340193534 -306.340344166 -306.340344166 Force two-norm initial, final = 0.212324 3.38475e-10 Force max component initial, final = 0.202414 2.17403e-10 Final line search alpha, max atom move = 1 2.17403e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59492 | 0.59492 | 0.59492 | 0.0 | 86.70 Neigh | 0.011462 | 0.011462 | 0.011462 | 0.0 | 1.67 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 2.76 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.11 Other | | 0.05999 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 386002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386002 -306.33811 -306.33811 -0.4612465 -141.25806 59.930857 79.943468 -306.33811 0 386100 -306.33827 -306.33827 1.5135817 1.0749483 1.9009542 1.5648427 -306.33827 0 386200 -306.33827 -306.33827 -0.22504777 -0.40889544 -0.061555549 -0.20469234 -306.33827 0 386300 -306.33827 -306.33827 -0.050557613 -0.073555098 -0.034735217 -0.043382525 -306.33827 0 386400 -306.33827 -306.33827 -0.0042479285 0.031172867 -0.1749689 0.13105225 -306.33827 0 386500 -306.33827 -306.33827 0.0011914391 0.0011203292 0.0012425088 0.0012114793 -306.33827 0 386600 -306.33827 -306.33827 6.2829221e-05 5.9335252e-05 6.4750349e-05 6.4402064e-05 -306.33827 0 386700 -306.33827 -306.33827 2.3376848e-07 2.6450865e-07 1.7295672e-07 2.6384007e-07 -306.33827 0 386800 -306.33827 -306.33827 -8.9228938e-09 -7.2570071e-09 -9.4923181e-09 -1.0019356e-08 -306.33827 0 386825 -306.33827 -306.33827 9.8316462e-09 1.7346439e-08 7.3079771e-09 4.8405225e-09 -306.33827 0 Loop time of 0.76459 on 1 procs for 823 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.338106806 -306.338266052 -306.338266052 Force two-norm initial, final = 0.209788 3.35082e-11 Force max component initial, final = 0.167403 2.05617e-11 Final line search alpha, max atom move = 1 2.05617e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66694 | 0.66694 | 0.66694 | 0.0 | 87.23 Neigh | 0.0066931 | 0.0066931 | 0.0066931 | 0.0 | 0.88 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 2.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.11 Other | | 0.06877 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 386825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386825 -306.3389 -306.3389 -50.501433 -218.83961 77.39402 -10.058711 -306.3389 0 386900 -306.3393 -306.3393 1.0289396 0.43290368 2.0085743 0.6453407 -306.3393 0 387000 -306.3393 -306.3393 0.68101098 0.50885808 1.2807622 0.25341265 -306.3393 0 387100 -306.3393 -306.3393 0.69975995 0.18230984 1.5817517 0.33521827 -306.3393 0 387200 -306.3393 -306.3393 -0.046305465 -0.03245377 -0.047833733 -0.05862889 -306.3393 0 387300 -306.3393 -306.3393 -0.075487769 -0.098490802 -0.10590449 -0.022068018 -306.3393 0 387400 -306.3393 -306.3393 0.016531858 0.013404044 0.015479984 0.020711545 -306.3393 0 387500 -306.3393 -306.3393 -0.022056174 -0.023689435 -0.023633206 -0.018845881 -306.3393 0 387600 -306.3393 -306.3393 -3.2688476e-06 -9.3271901e-05 5.0311942e-05 3.3153415e-05 -306.3393 0 387700 -306.3393 -306.3393 -3.6138051e-07 1.679513e-08 7.6917387e-08 -1.177854e-06 -306.3393 0 387800 -306.3393 -306.3393 1.1585782e-07 9.945193e-08 1.2866435e-07 1.1945719e-07 -306.3393 0 387818 -306.3393 -306.3393 5.1861199e-08 5.4760507e-08 4.8050757e-08 5.2772332e-08 -306.3393 0 Loop time of 0.95706 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.338898886 -306.339303819 -306.339303819 Force two-norm initial, final = 0.284136 1.0696e-10 Force max component initial, final = 0.25934 6.49091e-11 Final line search alpha, max atom move = 1 6.49091e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.832 | 0.832 | 0.832 | 0.0 | 86.93 Neigh | 0.010114 | 0.010114 | 0.010114 | 0.0 | 1.06 Comm | 0.02733 | 0.02733 | 0.02733 | 0.0 | 2.86 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.11 Other | | 0.08641 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 387818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387818 -306.3436 -306.3436 -86.802872 -253.18409 90.085381 -97.309913 -306.3436 0 387900 -306.34442 -306.34442 -0.18769732 -0.41633706 -0.15584274 0.0090878446 -306.34442 0 388000 -306.34443 -306.34443 0.29705604 0.31974094 0.3438209 0.22760627 -306.34443 0 388100 -306.34443 -306.34443 0.013670714 0.16115605 -0.054924332 -0.065219579 -306.34443 0 388200 -306.34443 -306.34443 0.030226592 0.039348263 0.026896548 0.024434965 -306.34443 0 388300 -306.34443 -306.34443 0.00044431351 0.00034504205 0.00053175095 0.00045614752 -306.34443 0 388400 -306.34443 -306.34443 -1.1726752e-07 -4.0343129e-06 -1.0466527e-05 1.4149037e-05 -306.34443 0 388500 -306.34443 -306.34443 1.5741184e-07 1.7478774e-07 1.1924098e-07 1.7820679e-07 -306.34443 0 388586 -306.34443 -306.34443 -2.7644734e-09 -8.752889e-10 -7.729065e-09 3.1093374e-10 -306.34443 0 Loop time of 0.676683 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343602218 -306.344429022 -306.344429022 Force two-norm initial, final = 0.351178 1.07531e-11 Force max component initial, final = 0.300009 9.15458e-12 Final line search alpha, max atom move = 1 9.15458e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58806 | 0.58806 | 0.58806 | 0.0 | 86.90 Neigh | 0.010591 | 0.010591 | 0.010591 | 0.0 | 1.57 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.10 Other | | 0.05786 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 388586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388586 -306.3535 -306.3535 -107.15455 -243.97702 100.82808 -178.31471 -306.3535 0 388600 -306.35466 -306.35466 -35.298259 -54.883148 -13.41338 -37.598247 -306.35466 0 388700 -306.35484 -306.35484 -0.29174933 0.2997749 -2.1888477 1.0138249 -306.35484 0 388800 -306.35484 -306.35484 -1.4178178 -2.0531203 -1.0037527 -1.1965803 -306.35484 0 388900 -306.35484 -306.35484 -0.17647803 0.085174424 -0.49621241 -0.11839609 -306.35484 0 389000 -306.35484 -306.35484 -0.055872412 0.3176992 0.057771136 -0.54308757 -306.35484 0 389100 -306.35484 -306.35484 -0.012734565 -0.013026708 -0.011934518 -0.01324247 -306.35484 0 389200 -306.35484 -306.35484 -1.4710171e-06 2.15702e-05 -3.7171799e-06 -2.2266072e-05 -306.35484 0 389300 -306.35484 -306.35484 3.8880951e-08 2.9753182e-07 3.2429608e-07 -5.0518505e-07 -306.35484 0 389316 -306.35484 -306.35484 2.9146737e-07 5.0465759e-07 2.3700509e-07 1.3273941e-07 -306.35484 0 Loop time of 0.648155 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.353498634 -306.354843261 -306.354843261 Force two-norm initial, final = 0.393329 7.14329e-10 Force max component initial, final = 0.289046 5.97927e-10 Final line search alpha, max atom move = 1 5.97927e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56402 | 0.56402 | 0.56402 | 0.0 | 87.02 Neigh | 0.0071013 | 0.0071013 | 0.0071013 | 0.0 | 1.10 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 2.81 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.11 Other | | 0.05789 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 389316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389316 -306.36928 -306.36928 -111.12197 -199.85551 113.3231 -246.8335 -306.36928 0 389400 -306.3711 -306.3711 -9.1050374 -5.8321249 -9.4514701 -12.031517 -306.3711 0 389500 -306.37112 -306.37112 0.33678054 1.2816404 -1.3335683 1.0622694 -306.37112 0 389600 -306.37112 -306.37112 -0.15242742 -1.3149457 -0.51511873 1.3727822 -306.37112 0 389700 -306.37112 -306.37112 -0.3322427 -0.60405617 -0.63053488 0.23786294 -306.37112 0 389800 -306.37112 -306.37112 2.4902495e-05 0.00015659897 0.00017354361 -0.0002554351 -306.37112 0 389900 -306.37112 -306.37112 0.00011430977 -1.5665031e-05 3.2673588e-05 0.00032592075 -306.37112 0 390000 -306.37112 -306.37112 -8.8586091e-06 -8.4499595e-06 -1.0954274e-05 -7.1715934e-06 -306.37112 0 390100 -306.37112 -306.37112 -8.3482698e-09 -9.1549609e-10 -1.4015147e-08 -1.0114166e-08 -306.37112 0 390196 -306.37112 -306.37112 -1.2530041e-10 -7.0078097e-10 -3.7911279e-10 7.0399252e-10 -306.37112 0 Loop time of 0.803548 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.369284229 -306.37112373 -306.37112373 Force two-norm initial, final = 0.417669 2.52997e-12 Force max component initial, final = 0.29236 8.33905e-13 Final line search alpha, max atom move = 1 8.33905e-13 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67819 | 0.67819 | 0.67819 | 0.0 | 84.40 Neigh | 0.031333 | 0.031333 | 0.031333 | 0.0 | 3.90 Comm | 0.024016 | 0.024016 | 0.024016 | 0.0 | 2.99 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.11 Other | | 0.069 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 390196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390196 -306.39054 -306.39054 -100.07411 -128.14889 121.93567 -294.00912 -306.39054 0 390200 -306.39095 -306.39095 -387.77073 -318.81236 -659.03496 -185.46485 -306.39095 0 390300 -306.39266 -306.39266 -1.1921805 3.7475798 -9.3015449 1.9774237 -306.39266 0 390400 -306.39267 -306.39267 0.039608727 -0.37208972 0.11864479 0.37227111 -306.39267 0 390500 -306.39267 -306.39267 0.18280778 0.17951385 0.13709069 0.2318188 -306.39267 0 390600 -306.39267 -306.39267 1.424127e-05 -2.845108e-06 5.4010775e-05 -8.4418572e-06 -306.39267 0 390700 -306.39267 -306.39267 2.0275612e-08 -2.0739133e-08 -2.2462077e-08 1.0402805e-07 -306.39267 0 390800 -306.39267 -306.39267 1.656557e-09 -5.8062997e-09 5.6767379e-09 5.0992328e-09 -306.39267 0 390813 -306.39267 -306.39267 -7.065921e-09 -7.092034e-09 -8.0406654e-09 -6.0650638e-09 -306.39267 0 Loop time of 0.564198 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.390535472 -306.392674438 -306.392674438 Force two-norm initial, final = 0.425169 1.86795e-11 Force max component initial, final = 0.34814 9.51521e-12 Final line search alpha, max atom move = 1 9.51521e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46843 | 0.46843 | 0.46843 | 0.0 | 83.03 Neigh | 0.030563 | 0.030563 | 0.030563 | 0.0 | 5.42 Comm | 0.016652 | 0.016652 | 0.016652 | 0.0 | 2.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.11 Other | | 0.04782 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 390813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390813 -306.41571 -306.41571 -77.521283 -43.837414 121.32578 -310.05221 -306.41571 0 390900 -306.41775 -306.41775 35.990804 4.3980379 85.797262 17.777111 -306.41775 0 391000 -306.41777 -306.41777 0.22836365 0.31764009 0.18146728 0.18598358 -306.41777 0 391100 -306.41777 -306.41777 0.57215934 1.0138589 0.35456472 0.34805441 -306.41777 0 391200 -306.41778 -306.41778 0.22159891 0.28980979 0.31851455 0.056472383 -306.41778 0 391300 -306.41778 -306.41778 -0.1705531 -0.17895058 -0.13496483 -0.19774391 -306.41778 0 391400 -306.41778 -306.41778 -0.053767518 -0.053396342 -0.055917337 -0.051988876 -306.41778 0 391500 -306.41778 -306.41778 -0.0073037051 0.0035147926 -0.017812821 -0.0076130874 -306.41778 0 391600 -306.41778 -306.41778 -0.0084552587 -0.0012739977 0.0052314637 -0.029323242 -306.41778 0 391700 -306.41778 -306.41778 0.0010693335 -0.020369516 0.0093441749 0.014233342 -306.41778 0 391800 -306.41778 -306.41778 -0.015876538 -0.017654931 -0.009366757 -0.020607925 -306.41778 0 391900 -306.41778 -306.41778 1.3450544e-05 -5.0590939e-05 -1.4619742e-05 0.00010556231 -306.41778 0 392000 -306.41778 -306.41778 1.7671269e-06 1.7125285e-06 2.3390544e-06 1.2497977e-06 -306.41778 0 392100 -306.41778 -306.41778 -3.530657e-08 -3.8695876e-08 -3.2163437e-08 -3.5060397e-08 -306.41778 0 392173 -306.41778 -306.41778 1.1483515e-08 8.7795501e-09 1.6966801e-08 8.7041953e-09 -306.41778 0 Loop time of 1.20079 on 1 procs for 1360 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.41571476 -306.417775446 -306.417775446 Force two-norm initial, final = 0.414673 2.59346e-11 Force max component initial, final = 0.367032 2.00737e-11 Final line search alpha, max atom move = 1 2.00737e-11 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.05 | 1.05 | 1.05 | 0.0 | 87.44 Neigh | 0.0083406 | 0.0083406 | 0.0083406 | 0.0 | 0.69 Comm | 0.033536 | 0.033536 | 0.033536 | 0.0 | 2.79 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.10 Other | | 0.1075 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392173 -306.44174 -306.44174 -53.525617 17.991147 110.02896 -288.59696 -306.44174 0 392200 -306.44308 -306.44308 11.018818 47.474455 1.519911 -15.937913 -306.44308 0 392300 -306.44328 -306.44328 -1.0108481 -0.57678798 0.20754893 -2.6633052 -306.44328 0 392400 -306.4433 -306.4433 0.25098109 0.074249462 0.2435819 0.43511189 -306.4433 0 392500 -306.4433 -306.4433 0.10447329 0.13662452 0.0018348874 0.17496046 -306.4433 0 392600 -306.4433 -306.4433 0.04711016 0.059410988 0.053260509 0.028658982 -306.4433 0 392700 -306.4433 -306.4433 -0.0021547366 -0.029410798 -0.0059057755 0.028852364 -306.4433 0 392795 -306.4433 -306.4433 -0.00021756331 -0.0033282897 -0.0040104807 0.0066860804 -306.4433 0 Loop time of 0.594103 on 1 procs for 622 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.441741242 -306.443297859 -306.443297859 Force two-norm initial, final = 0.379276 1.82502e-05 Force max component initial, final = 0.341545 7.91538e-06 Final line search alpha, max atom move = 1 7.91538e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49425 | 0.49425 | 0.49425 | 0.0 | 83.19 Neigh | 0.029181 | 0.029181 | 0.029181 | 0.0 | 4.91 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 3.08 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.0516 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 392795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392795 -306.46398 -306.46398 -29.237852 46.368401 90.46218 -224.54414 -306.46398 0 392800 -306.46439 -306.46439 -43.67934 -9.4272373 -9.709358 -111.90142 -306.46439 0 392900 -306.46475 -306.46475 1.3728456 -3.0657784 2.8787531 4.3055622 -306.46475 0 393000 -306.46477 -306.46477 -0.35424019 -0.42511098 -0.20571384 -0.43189576 -306.46477 0 393100 -306.46477 -306.46477 -0.087828921 -0.02278733 -0.13777838 -0.10292106 -306.46477 0 393200 -306.46477 -306.46477 -0.22117774 -0.27073466 -0.21328224 -0.1795163 -306.46477 0 393300 -306.46477 -306.46477 -0.010436302 -0.0089955405 0.0134151 -0.035728467 -306.46477 0 393400 -306.46477 -306.46477 9.6767399e-05 0.00010456486 0.00011625347 6.9483864e-05 -306.46477 0 393500 -306.46477 -306.46477 8.1131325e-07 -6.7388392e-06 1.3928293e-05 -4.755514e-06 -306.46477 0 393565 -306.46477 -306.46477 -1.5801651e-07 -1.5179401e-07 -1.7031111e-07 -1.5194442e-07 -306.46477 0 Loop time of 0.730192 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.463979732 -306.464766067 -306.464766067 Force two-norm initial, final = 0.29918 6.92566e-10 Force max component initial, final = 0.265686 2.01455e-10 Final line search alpha, max atom move = 1 2.01455e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62195 | 0.62195 | 0.62195 | 0.0 | 85.18 Neigh | 0.019992 | 0.019992 | 0.019992 | 0.0 | 2.74 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 2.97 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.06565 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 393565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393565 -306.47764 -306.47764 0.67284084 56.491061 66.505019 -120.97756 -306.47764 0 393600 -306.47777 -306.47777 2.4144336 1.8886801 2.2516269 3.1029938 -306.47777 0 393700 -306.4778 -306.4778 -1.6623052 -1.4542224 -2.9677112 -0.56498196 -306.4778 0 393800 -306.4778 -306.4778 -1.2215425 -1.2564021 -3.1244915 0.71626616 -306.4778 0 393900 -306.4778 -306.4778 -0.32014654 -0.51023215 -0.56120885 0.11100139 -306.4778 0 394000 -306.4778 -306.4778 -0.30102331 -0.69333403 0.24834284 -0.45807874 -306.4778 0 394100 -306.4778 -306.4778 -0.031933107 -0.034418713 -0.041359619 -0.020020988 -306.4778 0 394200 -306.4778 -306.4778 -0.1146727 -0.10227502 -0.022126421 -0.21961667 -306.4778 0 394300 -306.4778 -306.4778 -0.0099175637 0.01010778 0.036540678 -0.076401149 -306.4778 0 394400 -306.4778 -306.4778 -0.015491853 -0.011365345 -0.014659315 -0.0204509 -306.4778 0 394500 -306.4778 -306.4778 -4.6275212e-05 -0.00013823799 -0.00012515906 0.00012457141 -306.4778 0 394600 -306.4778 -306.4778 -1.593447e-05 -2.2610813e-05 -9.0127433e-06 -1.6179853e-05 -306.4778 0 394699 -306.4778 -306.4778 -4.4239121e-08 -5.1689628e-08 -4.1978784e-08 -3.9048952e-08 -306.4778 0 Loop time of 1.0163 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.477639123 -306.477800202 -306.477800202 Force two-norm initial, final = 0.178211 1.10103e-10 Force max component initial, final = 0.143125 6.11445e-11 Final line search alpha, max atom move = 1 6.11445e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88824 | 0.88824 | 0.88824 | 0.0 | 87.40 Neigh | 0.0065205 | 0.0065205 | 0.0065205 | 0.0 | 0.64 Comm | 0.029075 | 0.029075 | 0.029075 | 0.0 | 2.86 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.11 Other | | 0.09116 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 394699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394699 -306.47976 -306.47976 31.627201 51.27487 40.69443 2.9123032 -306.47976 0 394700 -306.47976 -306.47976 -21.629347 -11.248549 -16.584955 -37.054538 -306.47976 0 394800 -306.47987 -306.47987 1.8833917 2.6077692 0.65394494 2.388461 -306.47987 0 394900 -306.47987 -306.47987 0.09798832 0.22523455 0.082647779 -0.013917373 -306.47987 0 395000 -306.47987 -306.47987 0.015618465 0.015609234 0.017212063 0.0140341 -306.47987 0 395100 -306.47987 -306.47987 2.8923408e-05 5.3865426e-06 1.0030102e-05 7.1353578e-05 -306.47987 0 395145 -306.47987 -306.47987 -5.0644077e-07 -1.1933134e-07 1.7856455e-07 -1.5785555e-06 -306.47987 0 Loop time of 0.379329 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.479761023 -306.479871424 -306.479871424 Force two-norm initial, final = 0.0868368 2.99978e-09 Force max component initial, final = 0.0606597 1.86762e-09 Final line search alpha, max atom move = 1 1.86762e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32939 | 0.32939 | 0.32939 | 0.0 | 86.84 Neigh | 0.0060771 | 0.0060771 | 0.0060771 | 0.0 | 1.60 Comm | 0.010697 | 0.010697 | 0.010697 | 0.0 | 2.82 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.11 Other | | 0.03268 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 395145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395145 -306.47045 -306.47045 56.844761 34.922444 13.985173 121.62667 -306.47045 0 395200 -306.47112 -306.47112 20.349137 4.1406198 30.650315 26.256477 -306.47112 0 395300 -306.47113 -306.47113 -0.7067292 -0.66208599 -0.76174534 -0.69635627 -306.47113 0 395400 -306.47113 -306.47113 0.71032752 1.0877871 0.55286549 0.49032994 -306.47113 0 395500 -306.47113 -306.47113 0.017309467 0.066827444 0.093196177 -0.10809522 -306.47113 0 395600 -306.47113 -306.47113 -0.031702575 -0.0045910023 -0.079973473 -0.010543249 -306.47113 0 395700 -306.47113 -306.47113 0.0032445067 -0.0068178595 -0.0055094392 0.022060819 -306.47113 0 395760 -306.47113 -306.47113 -2.0306303e-05 -6.7705053e-05 -0.0024433225 0.0024501087 -306.47113 0 Loop time of 0.56509 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 = -306.470446328 -306.471133107 -306.471133107 Force two-norm initial, final = 0.175326 4.47928e-06 Force max component initial, final = 0.143896 2.89861e-06 Final line search alpha, max atom move = 1 2.89861e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47778 | 0.47778 | 0.47778 | 0.0 | 84.55 Neigh | 0.020833 | 0.020833 | 0.020833 | 0.0 | 3.69 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.01 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.10 Other | | 0.04876 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 395760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395760 -306.45242 -306.45242 71.961425 13.841612 -13.063918 215.10658 -306.45242 0 395800 -306.45391 -306.45391 7.6008851 6.1299681 7.4367686 9.2359186 -306.45391 0 395900 -306.45397 -306.45397 -1.0831213 -0.4565521 -1.5060983 -1.2867134 -306.45397 0 396000 -306.45397 -306.45397 -0.6518592 -0.80548784 -0.50344564 -0.64664413 -306.45397 0 396100 -306.45397 -306.45397 -0.38386102 -0.23124308 -0.23035102 -0.68998897 -306.45397 0 396200 -306.45397 -306.45397 -0.075760203 -0.047253604 -0.11279147 -0.067235532 -306.45397 0 396300 -306.45397 -306.45397 -0.023344276 -0.029085939 -0.012611614 -0.028335276 -306.45397 0 396400 -306.45397 -306.45397 -0.0092089379 -0.014133197 -0.001705157 -0.01178846 -306.45397 0 396500 -306.45397 -306.45397 0.0050884031 0.0065962686 0.0053659029 0.0033030379 -306.45397 0 396600 -306.45397 -306.45397 -1.8999533e-06 -1.8519866e-06 -1.8496011e-06 -1.998272e-06 -306.45397 0 396618 -306.45397 -306.45397 -4.0430749e-08 1.1386851e-06 7.7773287e-07 -2.0377102e-06 -306.45397 0 Loop time of 0.816226 on 1 procs for 858 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 = -306.452417534 -306.453968412 -306.453968412 Force two-norm initial, final = 0.287976 3.02273e-09 Force max component initial, final = 0.254524 2.41082e-09 Final line search alpha, max atom move = 1 2.41082e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68609 | 0.68609 | 0.68609 | 0.0 | 84.06 Neigh | 0.025064 | 0.025064 | 0.025064 | 0.0 | 3.07 Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 2.87 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.10 Other | | 0.08063 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396618 -306.42949 -306.42949 77.037998 -5.0593457 -39.398753 275.57209 -306.42949 0 396700 -306.43174 -306.43174 4.0435136 0.16073074 0.8427036 11.127106 -306.43174 0 396800 -306.43177 -306.43177 -2.1334926 -2.3138158 -1.6877832 -2.3988787 -306.43177 0 396900 -306.43177 -306.43177 -0.011420673 0.23296712 -0.21369221 -0.053536933 -306.43177 0 397000 -306.43177 -306.43177 -0.0010545403 -0.00088168831 -0.0082024697 0.0059205371 -306.43177 0 397100 -306.43177 -306.43177 2.3862944e-07 -7.3377357e-06 1.6603998e-06 6.3932242e-06 -306.43177 0 397103 -306.43177 -306.43177 -1.9099832e-06 7.0836862e-06 -2.5520043e-05 1.2706407e-05 -306.43177 0 Loop time of 0.478415 on 1 procs for 485 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 = -306.429486731 -306.431769653 -306.431769653 Force two-norm initial, final = 0.367256 4.69433e-08 Force max component initial, final = 0.326125 3.02096e-08 Final line search alpha, max atom move = 1 3.02096e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38734 | 0.38734 | 0.38734 | 0.0 | 80.96 Neigh | 0.036739 | 0.036739 | 0.036739 | 0.0 | 7.68 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 3.02 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.11 Other | | 0.03928 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397103 -306.40517 -306.40517 78.225494 -10.905006 -62.888396 308.46989 -306.40517 0 397200 -306.40781 -306.40781 -3.1013818 -6.7600913 1.4701261 -4.0141802 -306.40781 0 397300 -306.40784 -306.40784 0.4563474 0.62916035 -0.23586966 0.9757515 -306.40784 0 397400 -306.40784 -306.40784 -0.00020396009 -0.0066531661 0.030521262 -0.024479976 -306.40784 0 397475 -306.40784 -306.40784 -3.5887371e-05 -0.0011134544 0.001854339 -0.00084854673 -306.40784 0 Loop time of 0.319692 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.405170256 -306.407840767 -306.407840767 Force two-norm initial, final = 0.412809 3.83694e-06 Force max component initial, final = 0.365126 2.19559e-06 Final line search alpha, max atom move = 1 2.19559e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25382 | 0.25382 | 0.25382 | 0.0 | 79.39 Neigh | 0.031419 | 0.031419 | 0.031419 | 0.0 | 9.83 Comm | 0.010046 | 0.010046 | 0.010046 | 0.0 | 3.14 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.10 Other | | 0.02405 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397475 -306.38193 -306.38193 90.067347 21.16002 -80.461535 329.50356 -306.38193 0 397500 -306.38447 -306.38447 -35.892282 -78.665895 -77.090027 48.079077 -306.38447 0 397600 -306.38469 -306.38469 -5.0435564 -1.9465416 -10.041181 -3.142947 -306.38469 0 397700 -306.3847 -306.3847 0.14485964 1.9597113 -0.79867771 -0.72645463 -306.3847 0 397800 -306.3847 -306.3847 0.10590218 -0.25979773 0.39980949 0.1776948 -306.3847 0 397900 -306.3847 -306.3847 -0.0012737001 -0.017389233 0.015101618 -0.0015334849 -306.3847 0 398000 -306.3847 -306.3847 4.1437014e-05 3.5135604e-05 5.0178225e-05 3.8997212e-05 -306.3847 0 398081 -306.3847 -306.3847 1.0764757e-06 1.2274267e-06 1.0927784e-06 9.0922222e-07 -306.3847 0 Loop time of 0.524119 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.381928791 -306.384695552 -306.384695552 Force two-norm initial, final = 0.441191 2.65906e-09 Force max component initial, final = 0.390098 1.45349e-09 Final line search alpha, max atom move = 1 1.45349e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43165 | 0.43165 | 0.43165 | 0.0 | 82.36 Neigh | 0.034328 | 0.034328 | 0.034328 | 0.0 | 6.55 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 3.00 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.10 Other | | 0.04178 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398081 -306.36113 -306.36113 112.32774 79.546215 -88.392977 345.82998 -306.36113 0 398100 -306.3635 -306.3635 -10.083841 -22.913299 -5.2453584 -2.0928646 -306.3635 0 398200 -306.36378 -306.36378 -1.9600812 -6.9726304 3.9738845 -2.8814977 -306.36378 0 398300 -306.36379 -306.36379 0.35801703 1.0323562 0.11904568 -0.077350776 -306.36379 0 398400 -306.36379 -306.36379 0.037733193 0.074800799 -0.0062673003 0.044666081 -306.36379 0 398500 -306.36379 -306.36379 0.044337587 0.030615155 0.034011022 0.068386586 -306.36379 0 398510 -306.36379 -306.36379 0.030436913 0.030987189 0.019231718 0.041091832 -306.36379 0 Loop time of 0.360531 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.361132711 -306.363787521 -306.363787521 Force two-norm initial, final = 0.467484 6.59233e-05 Force max component initial, final = 0.409512 4.86516e-05 Final line search alpha, max atom move = 1 4.86516e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29927 | 0.29927 | 0.29927 | 0.0 | 83.01 Neigh | 0.0213 | 0.0213 | 0.0213 | 0.0 | 5.91 Comm | 0.011031 | 0.011031 | 0.011031 | 0.0 | 3.06 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.10 Other | | 0.02845 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 398510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398510 -306.34345 -306.34345 132.67252 133.89098 -86.683905 350.81049 -306.34345 0 398600 -306.34578 -306.34578 -0.82639018 -1.3819734 -0.32313636 -0.77406082 -306.34578 0 398700 -306.3458 -306.3458 -0.21669833 0.18024811 -0.5535069 -0.27683619 -306.3458 0 398800 -306.3458 -306.3458 -0.19735361 0.07522565 -0.18036523 -0.48692126 -306.3458 0 398900 -306.3458 -306.3458 -0.20931234 -0.25567748 -0.12118661 -0.25107294 -306.3458 0 399000 -306.3458 -306.3458 -0.023416256 -0.028231499 -0.025699636 -0.016317633 -306.3458 0 399100 -306.3458 -306.3458 0.0028209214 0.0037409534 0.010357592 -0.0056357814 -306.3458 0 399200 -306.3458 -306.3458 -0.00086141961 -0.0012882489 -0.0012950647 -9.4523576e-07 -306.3458 0 399300 -306.3458 -306.3458 4.4008448e-08 -2.1238299e-06 2.3664541e-06 -1.1059879e-07 -306.3458 0 399400 -306.3458 -306.3458 2.6490165e-08 -7.9775469e-09 2.3532795e-08 6.3915248e-08 -306.3458 0 399456 -306.3458 -306.3458 4.167574e-09 6.0299763e-09 6.4849224e-11 6.4078964e-09 -306.3458 0 Loop time of 0.781492 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343447881 -306.345803109 -306.345803109 Force two-norm initial, final = 0.484727 1.15597e-11 Force max component initial, final = 0.415505 7.58885e-12 Final line search alpha, max atom move = 1 7.58885e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66934 | 0.66934 | 0.66934 | 0.0 | 85.65 Neigh | 0.024899 | 0.024899 | 0.024899 | 0.0 | 3.19 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 2.81 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.06438 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 399456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399456 -306.32917 -306.32917 149.33947 174.40154 -76.467017 350.08389 -306.32917 0 399500 -306.331 -306.331 -19.365444 -57.042869 19.475923 -20.529386 -306.331 0 399600 -306.33115 -306.33115 0.36767543 -2.0518639 6.1438849 -2.9889948 -306.33115 0 399700 -306.33115 -306.33115 -0.048775428 -0.0547463 -0.10097478 0.0093947995 -306.33115 0 399800 -306.33115 -306.33115 -0.0075407801 -0.11534623 0.05871439 0.034009496 -306.33115 0 399900 -306.33115 -306.33115 1.6108455e-05 0.0002076199 9.6610275e-05 -0.00025590481 -306.33115 0 400000 -306.33115 -306.33115 -0.00039072255 -0.00042717401 -0.00036458917 -0.00038040446 -306.33115 0 400100 -306.33115 -306.33115 2.8840588e-07 -2.2683393e-07 -1.7991792e-06 2.8912307e-06 -306.33115 0 400200 -306.33115 -306.33115 -4.6793956e-08 4.9079061e-09 -1.8804734e-07 4.2757572e-08 -306.33115 0 400283 -306.33115 -306.33115 6.7787059e-09 1.2188889e-08 5.5610909e-09 2.5861376e-09 -306.33115 0 Loop time of 0.690998 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329169403 -306.331151181 -306.331151181 Force two-norm initial, final = 0.493747 1.70109e-11 Force max component initial, final = 0.414747 1.44416e-11 Final line search alpha, max atom move = 1 1.44416e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59811 | 0.59811 | 0.59811 | 0.0 | 86.56 Neigh | 0.013283 | 0.013283 | 0.013283 | 0.0 | 1.92 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 2.93 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.05845 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400283 -306.3188 -306.3188 163.46858 202.13087 -59.007341 347.28222 -306.3188 0 400300 -306.3201 -306.3201 -37.40514 9.5661269 -82.975719 -38.805827 -306.3201 0 400400 -306.3204 -306.3204 -4.4486796 -1.7139925 -3.4568485 -8.1751977 -306.3204 0 400500 -306.3204 -306.3204 0.28785961 0.68873007 0.28932427 -0.11447551 -306.3204 0 400600 -306.3204 -306.3204 0.32573024 0.076403638 0.96875763 -0.06797055 -306.3204 0 400700 -306.3204 -306.3204 0.21122113 0.1381078 0.30232657 0.19322902 -306.3204 0 400800 -306.3204 -306.3204 0.75864645 0.97978887 0.71471598 0.58143449 -306.3204 0 400900 -306.3204 -306.3204 0.029353045 0.093711509 -0.042273269 0.036620895 -306.3204 0 401000 -306.3204 -306.3204 -0.084696817 0.094747874 -0.020438385 -0.32839994 -306.3204 0 401100 -306.3204 -306.3204 0.00060719004 -4.5304974e-05 -0.004228707 0.0060955821 -306.3204 0 401179 -306.3204 -306.3204 -8.1908553e-05 -0.00061755143 -0.00018042556 0.00055225133 -306.3204 0 Loop time of 0.757015 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.318798878 -306.320400764 -306.320400764 Force two-norm initial, final = 0.496531 1.00778e-06 Force max component initial, final = 0.411538 7.31875e-07 Final line search alpha, max atom move = 1 7.31875e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65682 | 0.65682 | 0.65682 | 0.0 | 86.76 Neigh | 0.012665 | 0.012665 | 0.012665 | 0.0 | 1.67 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 2.92 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.10 Other | | 0.06447 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401179 -306.31253 -306.31253 163.80684 208.4549 -40.347755 323.31336 -306.31253 0 401200 -306.31346 -306.31346 -16.866692 67.864085 -19.712486 -98.751674 -306.31346 0 401300 -306.31369 -306.31369 -0.6029811 -0.24905899 -0.85462599 -0.70525833 -306.31369 0 401400 -306.31369 -306.31369 0.22875299 0.075192802 0.34807778 0.26298838 -306.31369 0 401500 -306.31369 -306.31369 0.098353559 0.12801345 -0.0033226486 0.17036988 -306.31369 0 401590 -306.31369 -306.31369 0.033777197 0.043009225 0.032268634 0.026053732 -306.31369 0 Loop time of 0.362133 on 1 procs for 411 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312529011 -306.313687529 -306.313687529 Force two-norm initial, final = 0.468504 7.95754e-05 Force max component initial, final = 0.383243 5.09853e-05 Final line search alpha, max atom move = 1 5.09853e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29328 | 0.29328 | 0.29328 | 0.0 | 80.99 Neigh | 0.029392 | 0.029392 | 0.029392 | 0.0 | 8.12 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 2.95 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.10 Other | | 0.02835 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 401590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401590 -306.30928 -306.30928 137.65156 172.70691 -26.192967 266.44073 -306.30928 0 401600 -306.30967 -306.30967 84.716422 67.660676 148.92183 37.56676 -306.30967 0 401700 -306.30994 -306.30994 -43.351503 -30.14911 -30.457687 -69.44771 -306.30994 0 401800 -306.30995 -306.30995 1.0571481 0.56809475 1.8436864 0.75966324 -306.30995 0 401900 -306.30995 -306.30995 0.29689802 0.70703942 0.061875619 0.12177903 -306.30995 0 402000 -306.30995 -306.30995 0.10329417 0.099864566 0.11026172 0.099756243 -306.30995 0 402100 -306.30995 -306.30995 -0.0035679532 -0.0056395435 -0.0026314207 -0.0024328956 -306.30995 0 402179 -306.30995 -306.30995 0.013313062 0.003525734 0.019244597 0.017168855 -306.30995 0 Loop time of 0.502752 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 = -306.309284137 -306.309951142 -306.309951142 Force two-norm initial, final = 0.383623 3.0965e-05 Force max component initial, final = 0.315916 2.28272e-05 Final line search alpha, max atom move = 1 2.28272e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42355 | 0.42355 | 0.42355 | 0.0 | 84.25 Neigh | 0.023562 | 0.023562 | 0.023562 | 0.0 | 4.69 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.92 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04034 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 402179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402179 -306.30747 -306.30747 95.573349 107.23705 -12.313373 191.79637 -306.30747 0 402200 -306.30767 -306.30767 -33.897239 -51.684017 -15.268806 -34.738893 -306.30767 0 402300 -306.30775 -306.30775 -0.17448237 -0.67520774 -0.48678211 0.63854273 -306.30775 0 402400 -306.30775 -306.30775 -0.40252884 0.26330732 -0.31923808 -1.1516558 -306.30775 0 402500 -306.30775 -306.30775 -0.031990735 0.058048989 -0.086347903 -0.067673292 -306.30775 0 402600 -306.30775 -306.30775 0.0011226633 0.00063463427 0.00073919621 0.0019941595 -306.30775 0 402700 -306.30775 -306.30775 2.9760678e-05 -0.00061880038 0.00018768684 0.00052039557 -306.30775 0 402800 -306.30775 -306.30775 1.1647588e-06 2.0095804e-05 -6.9995996e-06 -9.6019282e-06 -306.30775 0 402900 -306.30775 -306.30775 -3.5214272e-09 -3.6246517e-09 9.293197e-09 -1.6232827e-08 -306.30775 0 402913 -306.30775 -306.30775 5.3333901e-08 4.4495113e-07 -1.1022442e-07 -1.74725e-07 -306.30775 0 Loop time of 0.628433 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307471252 -306.307748087 -306.307748087 Force two-norm initial, final = 0.263598 5.85965e-10 Force max component initial, final = 0.227463 5.27731e-10 Final line search alpha, max atom move = 1 5.27731e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54075 | 0.54075 | 0.54075 | 0.0 | 86.05 Neigh | 0.016702 | 0.016702 | 0.016702 | 0.0 | 2.66 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 2.84 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.10 Other | | 0.05237 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 402913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402913 -306.30615 -306.30615 46.174815 28.02258 1.8158872 108.68598 -306.30615 0 403000 -306.30621 -306.30621 -5.9034856 -7.4984053 -3.1351673 -7.0768843 -306.30621 0 403100 -306.30621 -306.30621 0.74348674 1.2095878 1.478774 -0.45790151 -306.30621 0 403200 -306.30621 -306.30621 0.30848028 -0.061469666 0.45157044 0.53534005 -306.30621 0 403300 -306.30621 -306.30621 0.18955657 0.21883984 0.18651267 0.16331718 -306.30621 0 403400 -306.30621 -306.30621 2.8864172e-05 -0.0024622517 0.0029716484 -0.00042280421 -306.30621 0 403500 -306.30621 -306.30621 6.0911675e-07 2.105491e-06 -3.9062394e-06 3.6280987e-06 -306.30621 0 403600 -306.30621 -306.30621 8.6112193e-09 -1.1454732e-09 -7.4826462e-08 1.0180559e-07 -306.30621 0 403700 -306.30621 -306.30621 -8.8732014e-09 -4.2352758e-09 -4.5574418e-09 -1.7826887e-08 -306.30621 0 403800 -306.30621 -306.30621 -1.2251566e-08 -4.6666497e-09 -1.3225047e-08 -1.8863003e-08 -306.30621 0 403823 -306.30621 -306.30621 -9.6167503e-10 -1.9993121e-09 3.8775388e-10 -1.2734669e-09 -306.30621 0 Loop time of 0.792603 on 1 procs for 910 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 = -306.306147902 -306.306212693 -306.306212693 Force two-norm initial, final = 0.133918 3.99161e-12 Force max component initial, final = 0.128917 2.37165e-12 Final line search alpha, max atom move = 1 2.37165e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68836 | 0.68836 | 0.68836 | 0.0 | 86.85 Neigh | 0.012455 | 0.012455 | 0.012455 | 0.0 | 1.57 Comm | 0.022869 | 0.022869 | 0.022869 | 0.0 | 2.89 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.06793 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 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 : 403823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403823 -306.3053 -306.3053 -4.2568042 -49.441005 16.170196 20.500396 -306.3053 0 403900 -306.30536 -306.30536 0.098886922 -0.1749432 0.069359415 0.40224455 -306.30536 0 404000 -306.30536 -306.30536 0.17597532 0.16012033 0.17486181 0.19294384 -306.30536 0 404100 -306.30536 -306.30536 -0.032190555 0.058410665 0.13561711 -0.29059944 -306.30536 0 404200 -306.30536 -306.30536 0.0067407591 0.061515067 -0.026666739 -0.014626051 -306.30536 0 404300 -306.30536 -306.30536 4.598958e-06 -0.00015769715 0.00024669008 -7.5196052e-05 -306.30536 0 404400 -306.30536 -306.30536 6.7204199e-06 1.813148e-05 -1.3781751e-05 1.5811531e-05 -306.30536 0 404500 -306.30536 -306.30536 -1.3255886e-09 1.7423171e-08 -7.582733e-08 5.4427394e-08 -306.30536 0 404600 -306.30536 -306.30536 1.5678308e-08 7.1619305e-09 3.9969845e-08 -9.6852329e-11 -306.30536 0 404700 -306.30536 -306.30536 2.0595988e-08 1.5166632e-08 3.1969727e-08 1.4651604e-08 -306.30536 0 404800 -306.30536 -306.30536 8.2338831e-09 -2.7571414e-09 1.0740717e-08 1.6718074e-08 -306.30536 0 404861 -306.30536 -306.30536 -2.2590073e-08 -4.3295185e-08 -1.8814423e-08 -5.6606112e-09 -306.30536 0 Loop time of 0.878662 on 1 procs for 1038 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 = -306.305297013 -306.305359218 -306.305359218 Force two-norm initial, final = 0.0728806 6.74393e-11 Force max component initial, final = 0.0586484 5.13615e-11 Final line search alpha, max atom move = 1 5.13615e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7737 | 0.7737 | 0.7737 | 0.0 | 88.05 Neigh | 0.0042918 | 0.0042918 | 0.0042918 | 0.0 | 0.49 Comm | 0.024746 | 0.024746 | 0.024746 | 0.0 | 2.82 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.10 Other | | 0.07484 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 404861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404861 -306.30576 -306.30576 -48.35278 -110.92721 31.105699 -65.236832 -306.30576 0 404900 -306.30602 -306.30602 -4.7083639 -5.6314461 -6.2574749 -2.2361707 -306.30602 0 405000 -306.30603 -306.30603 -0.75809175 0.54801411 -1.5427231 -1.2795662 -306.30603 0 405100 -306.30603 -306.30603 -0.095182496 -0.07759648 -0.06042633 -0.14752468 -306.30603 0 405200 -306.30603 -306.30603 0.0001292988 5.5870391e-06 0.00014984617 0.0002324632 -306.30603 0 405210 -306.30603 -306.30603 0.0036812426 0.0039651185 0.0036390009 0.0034396086 -306.30603 0 Loop time of 0.281466 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 = -306.305756448 -306.306027029 -306.306027029 Force two-norm initial, final = 0.166957 7.71868e-06 Force max component initial, final = 0.131583 4.7037e-06 Final line search alpha, max atom move = 1 4.7037e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24258 | 0.24258 | 0.24258 | 0.0 | 86.18 Neigh | 0.0078108 | 0.0078108 | 0.0078108 | 0.0 | 2.78 Comm | 0.0079668 | 0.0079668 | 0.0079668 | 0.0 | 2.83 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.10 Other | | 0.02276 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 405210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405210 -306.30885 -306.30885 -82.455613 -150.56349 47.31341 -144.11676 -306.30885 0 405300 -306.30951 -306.30951 0.64260509 0.77108509 0.78268543 0.37404477 -306.30951 0 405400 -306.30951 -306.30951 1.2564729 1.2299242 1.4159012 1.1235932 -306.30951 0 405500 -306.30951 -306.30951 0.33992655 0.37947201 0.58516648 0.05514117 -306.30951 0 405600 -306.30951 -306.30951 -0.011107453 -0.11112008 -0.012472887 0.090270609 -306.30951 0 405700 -306.30951 -306.30951 -0.024422486 -0.021077286 -0.037447955 -0.014742219 -306.30951 0 405800 -306.30951 -306.30951 -0.0070591533 -0.026100268 0.0050366248 -0.00011381629 -306.30951 0 405900 -306.30951 -306.30951 -0.0032154788 -0.016620627 0.0093305052 -0.0023563151 -306.30951 0 406000 -306.30951 -306.30951 0.0021505425 0.0011801255 0.00036780939 0.0049036925 -306.30951 0 406100 -306.30951 -306.30951 -4.258475e-05 -2.8906014e-05 -7.5269512e-05 -2.3578723e-05 -306.30951 0 406200 -306.30951 -306.30951 -1.1288242e-07 -2.9909336e-06 2.5286799e-06 1.2360647e-07 -306.30951 0 406300 -306.30951 -306.30951 -6.747465e-08 -2.8142311e-07 -6.3636982e-08 1.4263614e-07 -306.30951 0 406400 -306.30951 -306.30951 2.2086824e-09 1.1340928e-09 5.7186677e-09 -2.2671327e-10 -306.30951 0 406433 -306.30951 -306.30951 -5.6251938e-08 -7.5243449e-08 -4.3124096e-08 -5.0388271e-08 -306.30951 0 Loop time of 0.994362 on 1 procs for 1223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308853266 -306.309511141 -306.309511141 Force two-norm initial, final = 0.266455 1.19031e-10 Force max component initial, final = 0.178582 8.92474e-11 Final line search alpha, max atom move = 1 8.92474e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86811 | 0.86811 | 0.86811 | 0.0 | 87.30 Neigh | 0.0087273 | 0.0087273 | 0.0087273 | 0.0 | 0.88 Comm | 0.030153 | 0.030153 | 0.030153 | 0.0 | 3.03 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.11 Other | | 0.08607 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 406433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406433 -306.31568 -306.31568 -107.71955 -169.99319 65.461866 -218.62733 -306.31568 0 406500 -306.31682 -306.31682 -0.81018276 0.086583682 -1.750463 -0.76666893 -306.31682 0 406600 -306.31687 -306.31687 1.2968691 1.490999 1.2630023 1.1366058 -306.31687 0 406700 -306.31687 -306.31687 0.11555977 0.67506265 -0.35907309 0.030689744 -306.31687 0 406800 -306.31687 -306.31687 -0.049659235 -0.46465548 -0.26894989 0.58462767 -306.31687 0 406900 -306.31687 -306.31687 -0.038168667 0.16224986 -0.15022743 -0.12652843 -306.31687 0 407000 -306.31687 -306.31687 -0.00078531892 -0.00027457071 -0.00063234645 -0.0014490396 -306.31687 0 407100 -306.31687 -306.31687 -0.00019790917 -0.00018641368 -0.00019999816 -0.00020731568 -306.31687 0 407200 -306.31687 -306.31687 1.0708826e-08 1.4409909e-07 9.5619193e-08 -2.075918e-07 -306.31687 0 407300 -306.31687 -306.31687 2.2952929e-08 1.567484e-08 -3.158576e-08 8.4769708e-08 -306.31687 0 407354 -306.31687 -306.31687 -4.1327883e-09 -4.3875007e-09 -4.4963402e-09 -3.514524e-09 -306.31687 0 Loop time of 0.836094 on 1 procs for 921 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 = -306.315678696 -306.316869799 -306.316869799 Force two-norm initial, final = 0.353569 1.15595e-11 Force max component initial, final = 0.259268 5.32987e-12 Final line search alpha, max atom move = 1 5.32987e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7161 | 0.7161 | 0.7161 | 0.0 | 85.65 Neigh | 0.013502 | 0.013502 | 0.013502 | 0.0 | 1.61 Comm | 0.023464 | 0.023464 | 0.023464 | 0.0 | 2.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.10 Other | | 0.08203 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 407354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407354 -306.32697 -306.32697 -125.9016 -166.5486 79.50085 -290.65704 -306.32697 0 407400 -306.32873 -306.32873 1.6473908 12.042564 7.3140111 -14.414403 -306.32873 0 407500 -306.32881 -306.32881 -3.0122475 -4.0771169 -1.8304936 -3.129132 -306.32881 0 407600 -306.32881 -306.32881 1.885354 2.8693336 0.77562188 2.0111064 -306.32881 0 407700 -306.32882 -306.32882 0.34079183 0.2023488 0.68319488 0.1368318 -306.32882 0 407800 -306.32882 -306.32882 0.030940205 0.036255084 0.029916709 0.026648823 -306.32882 0 407888 -306.32882 -306.32882 9.2744562e-05 0.00013100917 -9.6581228e-06 0.00015688264 -306.32882 0 Loop time of 0.49657 on 1 procs for 534 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 = -306.326971624 -306.328815082 -306.328815082 Force two-norm initial, final = 0.427314 3.03275e-07 Force max component initial, final = 0.34461 1.86016e-07 Final line search alpha, max atom move = 1 1.86016e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42383 | 0.42383 | 0.42383 | 0.0 | 85.35 Neigh | 0.020117 | 0.020117 | 0.020117 | 0.0 | 4.05 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 2.78 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.03827 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 407888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407888 -306.34368 -306.34368 -138.55572 -138.72361 82.937739 -359.88127 -306.34368 0 407900 -306.34566 -306.34566 96.808996 164.37477 -4.1862267 130.23845 -306.34566 0 408000 -306.34624 -306.34624 0.42244172 -0.80836762 1.4592568 0.61643597 -306.34624 0 408100 -306.34625 -306.34625 0.13255184 -0.012847907 0.21933883 0.1911646 -306.34625 0 408200 -306.34625 -306.34625 0.68773663 0.8538864 0.5628118 0.6465117 -306.34625 0 408300 -306.34625 -306.34625 0.00043072508 0.00081740254 -0.00019976572 0.00067453842 -306.34625 0 408400 -306.34625 -306.34625 -0.0016024347 -0.00085439488 -0.0022306455 -0.0017222638 -306.34625 0 408494 -306.34625 -306.34625 2.6546281e-07 -1.1428832e-05 8.1301679e-06 4.0950523e-06 -306.34625 0 Loop time of 0.506211 on 1 procs for 606 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343675989 -306.346254559 -306.346254559 Force two-norm initial, final = 0.489374 2.39438e-08 Force max component initial, final = 0.426568 1.35442e-08 Final line search alpha, max atom move = 1 1.35442e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41633 | 0.41633 | 0.41633 | 0.0 | 82.25 Neigh | 0.032707 | 0.032707 | 0.032707 | 0.0 | 6.46 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 3.08 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04099 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 408494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408494 -306.36693 -306.36693 -149.01433 -95.024632 71.691834 -423.71018 -306.36693 0 408500 -306.36892 -306.36892 183.36343 219.22113 58.560803 272.30835 -306.36892 0 408600 -306.37021 -306.37021 -1.5879776 4.8023662 -0.97130655 -8.5949925 -306.37021 0 408700 -306.37025 -306.37025 -1.9319148 -1.8609287 -1.9792171 -1.9555985 -306.37025 0 408800 -306.37025 -306.37025 -0.11868849 -0.058955632 -0.19384289 -0.10326695 -306.37025 0 408900 -306.37025 -306.37025 0.012861536 0.021142472 -0.0025009268 0.019943064 -306.37025 0 409000 -306.37025 -306.37025 0.034284917 0.015052586 0.029132821 0.058669343 -306.37025 0 409100 -306.37025 -306.37025 0.026611487 0.043831258 0.026668048 0.0093351537 -306.37025 0 409152 -306.37025 -306.37025 0.011708525 0.0099079851 0.014963208 0.010254383 -306.37025 0 Loop time of 0.547939 on 1 procs for 658 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 = -306.36692887 -306.37025374 -306.37025374 Force two-norm initial, final = 0.545147 4.52675e-05 Force max component initial, final = 0.502068 1.77195e-05 Final line search alpha, max atom move = 1 1.77195e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46099 | 0.46099 | 0.46099 | 0.0 | 84.13 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 4.33 Comm | 0.01658 | 0.01658 | 0.01658 | 0.0 | 3.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.11 Other | | 0.04595 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 409152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409152 -306.39746 -306.39746 -161.08894 -54.603357 47.269524 -475.933 -306.39746 0 409200 -306.401 -306.401 56.386602 11.443388 114.57824 43.138179 -306.401 0 409300 -306.40136 -306.40136 1.2435372 3.368551 -1.5947045 1.9567653 -306.40136 0 409400 -306.40138 -306.40138 0.01826492 -0.29080403 -0.73034928 1.0759481 -306.40138 0 409500 -306.40138 -306.40138 -0.030962793 -0.10025034 -0.05106915 0.058431109 -306.40138 0 409600 -306.40138 -306.40138 -5.6122536e-05 0.00014963242 -3.1538422e-05 -0.0002864616 -306.40138 0 409693 -306.40138 -306.40138 4.0959469e-08 -7.5155275e-07 8.3223964e-07 4.2191515e-08 -306.40138 0 Loop time of 0.444638 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 = -306.397455351 -306.401382967 -306.401382967 Force two-norm initial, final = 0.594583 3.4449e-09 Force max component initial, final = 0.563753 9.85199e-10 Final line search alpha, max atom move = 1 9.85199e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37525 | 0.37525 | 0.37525 | 0.0 | 84.39 Neigh | 0.018292 | 0.018292 | 0.018292 | 0.0 | 4.11 Comm | 0.013298 | 0.013298 | 0.013298 | 0.0 | 2.99 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.10 Other | | 0.03726 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 409693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409693 -306.43448 -306.43448 -176.35231 -38.725715 15.27313 -505.60435 -306.43448 0 409700 -306.4369 -306.4369 -41.382465 -36.092579 -52.073645 -35.98117 -306.4369 0 409800 -306.43856 -306.43856 -0.73900901 2.2289653 -4.8781554 0.43216305 -306.43856 0 409900 -306.43861 -306.43861 -0.42480719 0.12928634 0.26607685 -1.6697848 -306.43861 0 410000 -306.43861 -306.43861 0.6291768 1.120419 -0.23317062 1.000282 -306.43861 0 410100 -306.43861 -306.43861 -0.25462888 -0.32281027 -0.19020866 -0.25086771 -306.43861 0 410200 -306.43861 -306.43861 -0.020155583 -0.081262005 0.005649446 0.01514581 -306.43861 0 410300 -306.43861 -306.43861 -0.15631492 -0.21447529 0.016809966 -0.27127943 -306.43861 0 410400 -306.43861 -306.43861 -0.0032641647 -0.031479006 0.069377123 -0.047690611 -306.43861 0 410500 -306.43861 -306.43861 -0.0012156569 -0.002886138 0.0047434165 -0.0055042491 -306.43861 0 410521 -306.43861 -306.43861 -0.001625124 0.0025094195 -0.0032402961 -0.0041444954 -306.43861 0 Loop time of 0.825764 on 1 procs for 828 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.434478933 -306.438609405 -306.438609405 Force two-norm initial, final = 0.624447 7.60965e-06 Force max component initial, final = 0.598675 4.90892e-06 Final line search alpha, max atom move = 1 4.90892e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 86.60 Neigh | 0.028682 | 0.028682 | 0.028682 | 0.0 | 3.47 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 2.51 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.09 Other | | 0.06039 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 410521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410521 -306.47489 -306.47489 -181.70982 -34.602787 -18.08112 -492.44556 -306.47489 0 410600 -306.47839 -306.47839 -15.193563 -17.681369 -14.229872 -13.669448 -306.47839 0 410700 -306.47849 -306.47849 0.93123906 0.31229306 1.0448815 1.4365426 -306.47849 0 410800 -306.47849 -306.47849 0.0035227771 -0.015884403 -0.0049548066 0.031407541 -306.47849 0 410900 -306.47849 -306.47849 0.019502912 0.030483048 -0.054243401 0.082269089 -306.47849 0 410950 -306.47849 -306.47849 0.00013517491 0.00040322594 0.00043651782 -0.00043421902 -306.47849 0 Loop time of 0.381571 on 1 procs for 429 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.474886307 -306.478489016 -306.478489016 Force two-norm initial, final = 0.606017 8.15499e-06 Force max component initial, final = 0.582868 2.28729e-06 Final line search alpha, max atom move = 1 2.28729e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3105 | 0.3105 | 0.3105 | 0.0 | 81.37 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 6.98 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 3.12 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.11 Other | | 0.03203 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 410950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410950 -306.51306 -306.51306 -166.36913 -33.704194 -45.695696 -419.7075 -306.51306 0 411000 -306.51527 -306.51527 -14.576796 -11.573433 -16.672473 -15.484483 -306.51527 0 411100 -306.51542 -306.51542 -2.2411327 -1.1644039 -3.5291161 -2.0298783 -306.51542 0 411200 -306.51543 -306.51543 -0.97463847 -1.2701996 -0.50406948 -1.1496463 -306.51543 0 411300 -306.51543 -306.51543 -1.120696 -1.5108679 -0.67944451 -1.1717757 -306.51543 0 411400 -306.51543 -306.51543 0.23284601 0.079224958 0.03720625 0.58210683 -306.51543 0 411500 -306.51543 -306.51543 0.14057441 -0.029421559 0.12809622 0.32304857 -306.51543 0 411600 -306.51543 -306.51543 0.11874929 0.10915654 0.094886754 0.15220458 -306.51543 0 411700 -306.51543 -306.51543 -0.003739429 -0.002277669 -0.0034669425 -0.0054736755 -306.51543 0 411800 -306.51543 -306.51543 -7.1552732e-05 -4.8061539e-05 -9.7742272e-05 -6.8854386e-05 -306.51543 0 411900 -306.51543 -306.51543 -3.6983239e-05 -5.7425413e-05 -1.15333e-05 -4.1991006e-05 -306.51543 0 412000 -306.51543 -306.51543 -9.0488731e-06 -7.8569454e-06 -1.1764804e-05 -7.5248704e-06 -306.51543 0 412100 -306.51543 -306.51543 -4.3876468e-08 -8.2295792e-09 -2.1015585e-08 -1.0238424e-07 -306.51543 0 412147 -306.51543 -306.51543 -6.4415629e-10 -8.3085447e-10 -4.1143349e-09 3.0127205e-09 -306.51543 0 Loop time of 0.98929 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.513057754 -306.515426593 -306.515426593 Force two-norm initial, final = 0.517815 7.06255e-12 Force max component initial, final = 0.496593 4.86619e-12 Final line search alpha, max atom move = 1 4.86619e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84252 | 0.84252 | 0.84252 | 0.0 | 85.16 Neigh | 0.029168 | 0.029168 | 0.029168 | 0.0 | 2.95 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 3.04 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.10 Other | | 0.08627 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 412147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412147 -306.5422 -306.5422 -133.5518 -38.68668 -67.076849 -294.89187 -306.5422 0 412200 -306.54317 -306.54317 -1.6128117 5.5479039 14.598487 -24.984826 -306.54317 0 412300 -306.54321 -306.54321 0.33004605 0.064588931 0.58347943 0.34206979 -306.54321 0 412400 -306.54321 -306.54321 -0.60000071 -0.94139505 0.023767765 -0.88237485 -306.54321 0 412500 -306.54321 -306.54321 0.82093348 0.06255019 0.98842953 1.4118207 -306.54321 0 412600 -306.54321 -306.54321 0.069085427 0.071044278 0.082851251 0.053360752 -306.54321 0 412694 -306.54321 -306.54321 9.5974068e-06 -7.8033729e-05 3.4103654e-05 7.2722295e-05 -306.54321 0 Loop time of 0.439303 on 1 procs for 547 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.542199351 -306.543214358 -306.543214358 Force two-norm initial, final = 0.370509 5.70169e-07 Force max component initial, final = 0.348809 1.33594e-07 Final line search alpha, max atom move = 1 1.33594e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36752 | 0.36752 | 0.36752 | 0.0 | 83.66 Neigh | 0.020929 | 0.020929 | 0.020929 | 0.0 | 4.76 Comm | 0.013645 | 0.013645 | 0.013645 | 0.0 | 3.11 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.11 Other | | 0.03667 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 412694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412694 -306.55709 -306.55709 -92.178914 -49.271056 -85.171033 -142.09465 -306.55709 0 412700 -306.55719 -306.55719 -17.837365 -16.830299 -15.452469 -21.229327 -306.55719 0 412800 -306.55727 -306.55727 -0.51677166 -2.8219893 0.7441177 0.52755663 -306.55727 0 412900 -306.55727 -306.55727 -0.10495441 -0.046445575 -0.21204994 -0.056367731 -306.55727 0 413000 -306.55727 -306.55727 -0.0015377109 -0.0061208178 -0.0057028872 0.0072105722 -306.55727 0 413100 -306.55727 -306.55727 -1.070633e-05 0.00047096166 0.00052192159 -0.0010250022 -306.55727 0 413200 -306.55727 -306.55727 1.6052163e-06 1.8925473e-06 1.7245651e-06 1.1985365e-06 -306.55727 0 413300 -306.55727 -306.55727 -1.4837249e-08 -7.5362617e-08 6.4422231e-10 3.0206646e-08 -306.55727 0 413400 -306.55727 -306.55727 -4.9939028e-09 -4.5753875e-09 -3.8042429e-09 -6.602078e-09 -306.55727 0 413403 -306.55727 -306.55727 8.2260191e-10 8.6771028e-10 8.3180613e-10 7.6828933e-10 -306.55727 0 Loop time of 0.56348 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.557094403 -306.557271557 -306.557271557 Force two-norm initial, final = 0.206846 2.04272e-12 Force max component initial, final = 0.16804 1.02598e-12 Final line search alpha, max atom move = 1 1.02598e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48218 | 0.48218 | 0.48218 | 0.0 | 85.57 Neigh | 0.016252 | 0.016252 | 0.016252 | 0.0 | 2.88 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 2.90 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.04793 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 413403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413403 -306.55601 -306.55601 -48.771242 -59.511813 -100.65453 13.852619 -306.55601 0 413500 -306.55611 -306.55611 0.095836116 0.035096672 0.10740873 0.14500294 -306.55611 0 413600 -306.55611 -306.55611 -0.0020146177 -0.026462673 -0.010957511 0.03137633 -306.55611 0 413700 -306.55611 -306.55611 -6.8126907e-05 0.00045428436 -8.623809e-05 -0.00057242699 -306.55611 0 413800 -306.55611 -306.55611 -5.907883e-05 -0.00021995005 3.5689725e-05 7.0238325e-06 -306.55611 0 413900 -306.55611 -306.55611 -3.1326248e-07 -2.8190688e-07 -4.9735857e-07 -1.60522e-07 -306.55611 0 414000 -306.55611 -306.55611 -6.7003459e-09 1.9240821e-08 -3.131264e-08 -8.0292186e-09 -306.55611 0 414032 -306.55611 -306.55611 -3.8718696e-09 -7.0064377e-09 5.54455e-10 -5.1636262e-09 -306.55611 0 Loop time of 0.537196 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.556005598 -306.556111184 -306.556111184 Force two-norm initial, final = 0.144378 1.17396e-11 Force max component initial, final = 0.119018 8.28452e-12 Final line search alpha, max atom move = 1 8.28452e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46567 | 0.46567 | 0.46567 | 0.0 | 86.69 Neigh | 0.0057368 | 0.0057368 | 0.0057368 | 0.0 | 1.07 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 2.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.11 Other | | 0.04952 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 414032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414032 -306.54082 -306.54082 -6.5464785 -60.188179 -112.17715 152.7259 -306.54082 0 414100 -306.54145 -306.54145 -3.5105981 -8.492282 -8.4620576 6.4225454 -306.54145 0 414200 -306.54146 -306.54146 -0.15267848 -0.16247234 -0.099071201 -0.19649191 -306.54146 0 414300 -306.54146 -306.54146 0.086202895 0.10735441 0.064819742 0.086434529 -306.54146 0 414400 -306.54146 -306.54146 0.0042625175 0.0058121417 0.0035296991 0.0034457116 -306.54146 0 414500 -306.54146 -306.54146 0.0003842836 0.00053842125 0.0008882662 -0.00027383666 -306.54146 0 414587 -306.54146 -306.54146 4.9155468e-07 1.8778316e-06 9.3229204e-07 -1.3354596e-06 -306.54146 0 Loop time of 0.461376 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.540822786 -306.54145799 -306.54145799 Force two-norm initial, final = 0.251048 4.11214e-09 Force max component initial, final = 0.180579 2.22049e-09 Final line search alpha, max atom move = 1 2.22049e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38947 | 0.38947 | 0.38947 | 0.0 | 84.41 Neigh | 0.017812 | 0.017812 | 0.017812 | 0.0 | 3.86 Comm | 0.013766 | 0.013766 | 0.013766 | 0.0 | 2.98 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.11 Other | | 0.03972 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 414587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414587 -306.51579 -306.51579 41.792822 -26.177068 -116.70662 268.26216 -306.51579 0 414600 -306.51698 -306.51698 24.85393 44.128986 -6.1025999 36.535404 -306.51698 0 414700 -306.5172 -306.5172 9.9751927 11.498779 8.4661129 9.9606866 -306.5172 0 414800 -306.5172 -306.5172 1.3687016 0.99252431 1.3676872 1.7458935 -306.5172 0 414900 -306.51721 -306.51721 0.58603275 0.46160004 0.30472118 0.99177704 -306.51721 0 415000 -306.51721 -306.51721 0.46868328 0.21458481 0.11513422 1.0763308 -306.51721 0 415100 -306.51721 -306.51721 0.32675791 0.44673471 0.55304726 -0.019508249 -306.51721 0 415200 -306.51721 -306.51721 0.1548341 0.21836545 0.0058071869 0.24032966 -306.51721 0 415300 -306.51721 -306.51721 0.060228597 0.060380908 0.06982715 0.050477734 -306.51721 0 415400 -306.51721 -306.51721 -5.5153126e-06 2.5494393e-06 2.2259402e-05 -4.1354779e-05 -306.51721 0 415500 -306.51721 -306.51721 2.078232e-07 -1.5980201e-06 -6.5764932e-07 2.879139e-06 -306.51721 0 415600 -306.51721 -306.51721 3.3140765e-08 1.0875667e-07 -1.2665059e-07 1.1731621e-07 -306.51721 0 415700 -306.51721 -306.51721 -1.1691573e-09 -4.9721373e-10 -6.1786499e-10 -2.3923931e-09 -306.51721 0 415763 -306.51721 -306.51721 9.671515e-10 3.629194e-09 8.9129543e-10 -1.6190349e-09 -306.51721 0 Loop time of 0.947392 on 1 procs for 1176 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 = -306.515787259 -306.517205959 -306.517205959 Force two-norm initial, final = 0.370352 5.47163e-12 Force max component initial, final = 0.317189 4.29169e-12 Final line search alpha, max atom move = 1 4.29169e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81605 | 0.81605 | 0.81605 | 0.0 | 86.14 Neigh | 0.020245 | 0.020245 | 0.020245 | 0.0 | 2.14 Comm | 0.02777 | 0.02777 | 0.02777 | 0.0 | 2.93 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.10 Other | | 0.08211 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 53 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 : 415763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415763 -306.48258 -306.48258 201.44434 68.112857 129.87725 406.34293 -306.48258 0 415800 -306.48446 -306.48446 14.568456 -2.3510101 37.551978 8.5044012 -306.48446 0 415900 -306.48461 -306.48461 1.5904141 3.1121106 0.60672533 1.0524065 -306.48461 0 416000 -306.48462 -306.48462 0.66886295 0.81725732 -0.36905349 1.558385 -306.48462 0 416100 -306.48462 -306.48462 0.76444115 0.81335495 1.7677266 -0.28775813 -306.48462 0 416200 -306.48462 -306.48462 0.05366124 0.069277545 0.070516433 0.021189743 -306.48462 0 416300 -306.48462 -306.48462 0.01195237 0.018291388 -0.0017090935 0.019274814 -306.48462 0 416400 -306.48462 -306.48462 8.6805313e-05 -2.6217484e-05 0.0002974607 -1.0827281e-05 -306.48462 0 416412 -306.48462 -306.48462 9.0142489e-05 -6.6209504e-05 1.5160736e-05 0.00032147624 -306.48462 0 Loop time of 0.524659 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 = -306.482577251 -306.48462085 -306.48462085 Force two-norm initial, final = 0.529802 5.83131e-07 Force max component initial, final = 0.48049 3.8011e-07 Final line search alpha, max atom move = 1 3.8011e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43452 | 0.43452 | 0.43452 | 0.0 | 82.82 Neigh | 0.030828 | 0.030828 | 0.030828 | 0.0 | 5.88 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 3.06 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.11 Other | | 0.04256 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 416412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416412 -306.45389 -306.45389 101.48971 52.250645 -112.4671 364.68557 -306.45389 0 416500 -306.45622 -306.45622 -2.9160749 -2.8318289 -2.6677542 -3.2486417 -306.45622 0 416600 -306.45624 -306.45624 -0.48992942 -0.42305617 -0.58393858 -0.46279352 -306.45624 0 416700 -306.45624 -306.45624 -1.1845352 -1.4343645 -0.92261652 -1.1966246 -306.45624 0 416800 -306.45624 -306.45624 0.10285442 0.13037584 0.24858332 -0.070395912 -306.45624 0 416900 -306.45624 -306.45624 -0.0026228599 -0.090107741 -0.2165451 0.29878426 -306.45624 0 416959 -306.45624 -306.45624 0.00013319436 8.9019652e-05 0.0015233514 -0.001212788 -306.45624 0 Loop time of 0.464172 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.453885964 -306.456237117 -306.456237117 Force two-norm initial, final = 0.484185 9.09783e-06 Force max component initial, final = 0.431357 2.07096e-06 Final line search alpha, max atom move = 1 2.07096e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3836 | 0.3836 | 0.3836 | 0.0 | 82.64 Neigh | 0.027057 | 0.027057 | 0.027057 | 0.0 | 5.83 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 3.08 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.10 Other | | 0.03871 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 416959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416959 -306.42512 -306.42512 144.3762 131.28923 -104.32216 406.16153 -306.42512 0 417000 -306.42756 -306.42756 -19.679801 -29.588561 -9.4119847 -20.038857 -306.42756 0 417100 -306.42771 -306.42771 -0.22890506 0.15800533 -0.63688755 -0.20783295 -306.42771 0 417200 -306.42771 -306.42771 0.017727095 0.14017902 -0.072506921 -0.014490814 -306.42771 0 417300 -306.42771 -306.42771 -0.57435094 -0.15424763 -0.69695376 -0.87185143 -306.42771 0 417400 -306.42771 -306.42771 0.0064775412 0.025488207 0.0025248982 -0.008580482 -306.42771 0 417500 -306.42771 -306.42771 0.00016511309 0.00020553027 7.6123337e-05 0.00021368565 -306.42771 0 417600 -306.42771 -306.42771 8.4610653e-06 -8.1021764e-06 1.5409183e-05 1.8076189e-05 -306.42771 0 417700 -306.42771 -306.42771 -5.8914261e-08 -4.5109548e-07 5.9896402e-07 -3.2461133e-07 -306.42771 0 417800 -306.42771 -306.42771 -8.2117754e-10 -6.6186033e-09 -6.0466179e-09 1.0201689e-08 -306.42771 0 417802 -306.42771 -306.42771 -2.0145688e-09 -6.0963864e-10 -7.2240785e-10 -4.7116599e-09 -306.42771 0 Loop time of 0.727474 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.425117144 -306.427708678 -306.427708678 Force two-norm initial, final = 0.546781 8.49213e-12 Force max component initial, final = 0.480497 5.57303e-12 Final line search alpha, max atom move = 1 5.57303e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62619 | 0.62619 | 0.62619 | 0.0 | 86.08 Neigh | 0.014198 | 0.014198 | 0.014198 | 0.0 | 1.95 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 2.92 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.11 Other | | 0.06487 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 417802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417802 -306.39887 -306.39887 173.97044 194.92218 -89.628361 416.6175 -306.39887 0 417900 -306.40134 -306.40134 1.2479151 0.75419117 1.4631005 1.5264538 -306.40134 0 418000 -306.40135 -306.40135 0.25914892 -0.032616872 0.63459349 0.17547013 -306.40135 0 418100 -306.40135 -306.40135 -0.0045581418 0.22020245 -0.0053459286 -0.22853095 -306.40135 0 418200 -306.40135 -306.40135 -0.047639576 -0.040865895 -0.04810476 -0.053948072 -306.40135 0 418300 -306.40135 -306.40135 -0.0056398981 -0.0057833392 -0.008577171 -0.0025591842 -306.40135 0 418400 -306.40135 -306.40135 -0.010658519 -0.007835079 -0.014642954 -0.0094975233 -306.40135 0 418500 -306.40135 -306.40135 -0.00035175102 -0.00033065493 -0.00037920738 -0.00034539076 -306.40135 0 418600 -306.40135 -306.40135 -1.1943969e-06 -1.1506489e-06 -1.2579565e-06 -1.1745853e-06 -306.40135 0 418700 -306.40135 -306.40135 -1.3840448e-08 -1.2412229e-08 -1.2536933e-08 -1.6572181e-08 -306.40135 0 418715 -306.40135 -306.40135 6.6299773e-09 5.1235503e-09 -1.1821167e-10 1.4884593e-08 -306.40135 0 Loop time of 0.764354 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.398874469 -306.401354247 -306.401354247 Force two-norm initial, final = 0.577741 1.96327e-11 Force max component initial, final = 0.492978 1.76109e-11 Final line search alpha, max atom move = 1 1.76109e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65128 | 0.65128 | 0.65128 | 0.0 | 85.21 Neigh | 0.023789 | 0.023789 | 0.023789 | 0.0 | 3.11 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 2.89 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.11 Other | | 0.0662 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 418715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418715 -306.37661 -306.37661 199.01736 249.82543 -68.783037 416.00969 -306.37661 0 418800 -306.37879 -306.37879 0.5165835 -1.0712711 -0.77576618 3.3967878 -306.37879 0 418900 -306.37882 -306.37882 0.84544069 1.5633717 0.090092767 0.8828576 -306.37882 0 419000 -306.37882 -306.37882 0.22141166 0.38286726 0.11701445 0.16435329 -306.37882 0 419100 -306.37882 -306.37882 -0.037920989 -0.068759004 -0.052754099 0.0077501374 -306.37882 0 419160 -306.37882 -306.37882 -0.016051895 0.0055234521 -0.012805536 -0.040873601 -306.37882 0 Loop time of 0.378384 on 1 procs for 445 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.376611464 -306.378816811 -306.378816811 Force two-norm initial, final = 0.598281 6.93854e-05 Force max component initial, final = 0.492391 4.83759e-05 Final line search alpha, max atom move = 1 4.83759e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31811 | 0.31811 | 0.31811 | 0.0 | 84.07 Neigh | 0.016789 | 0.016789 | 0.016789 | 0.0 | 4.44 Comm | 0.010883 | 0.010883 | 0.010883 | 0.0 | 2.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.11 Other | | 0.03213 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 419160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419160 -306.3591 -306.3591 211.51793 275.80769 -48.464139 407.21023 -306.3591 0 419200 -306.3608 -306.3608 -7.1744943 -9.5224648 -9.5386015 -2.4624167 -306.3608 0 419300 -306.36093 -306.36093 1.2499237 3.4319146 -1.0581466 1.3760031 -306.36093 0 419400 -306.36094 -306.36094 0.22891146 0.28687874 0.1315632 0.26829242 -306.36094 0 419500 -306.36094 -306.36094 0.23473207 0.37985386 0.079857392 0.24448495 -306.36094 0 419600 -306.36094 -306.36094 0.015731198 -0.073970821 0.19343525 -0.072270831 -306.36094 0 419700 -306.36094 -306.36094 0.00040927224 0.00062471038 0.00073229694 -0.00012919059 -306.36094 0 419800 -306.36094 -306.36094 -8.3110606e-05 -8.393832e-05 -8.3513458e-05 -8.188004e-05 -306.36094 0 419900 -306.36094 -306.36094 4.3889318e-07 -2.5557032e-07 -9.9312721e-07 2.5653771e-06 -306.36094 0 419911 -306.36094 -306.36094 -1.9282156e-08 -1.3913267e-06 -1.2616124e-07 1.4596415e-06 -306.36094 0 Loop time of 0.627326 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.359103947 -306.360936195 -306.360936195 Force two-norm initial, final = 0.598075 3.30951e-09 Force max component initial, final = 0.482123 1.72814e-09 Final line search alpha, max atom move = 1 1.72814e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53745 | 0.53745 | 0.53745 | 0.0 | 85.67 Neigh | 0.019123 | 0.019123 | 0.019123 | 0.0 | 3.05 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 2.88 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05192 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 419911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419911 -306.34644 -306.34644 202.5106 256.21969 -27.965587 379.27768 -306.34644 0 420000 -306.34776 -306.34776 6.9317687 -2.484096 8.2677561 15.011646 -306.34776 0 420100 -306.34779 -306.34779 -0.18538213 -0.18223075 -0.17860799 -0.19530764 -306.34779 0 420200 -306.34779 -306.34779 -0.14795028 -0.17147301 -0.20192563 -0.07045221 -306.34779 0 420300 -306.34779 -306.34779 0.033634684 0.036523369 0.028766708 0.035613975 -306.34779 0 420400 -306.34779 -306.34779 0.00030533436 0.00031537429 0.00028800573 0.00031262306 -306.34779 0 420500 -306.34779 -306.34779 9.3661329e-07 -5.0699572e-06 5.1150903e-06 2.7647068e-06 -306.34779 0 420600 -306.34779 -306.34779 1.852673e-09 3.1952872e-09 1.3464309e-09 1.0163009e-09 -306.34779 0 420601 -306.34779 -306.34779 -8.3379876e-08 -1.0605272e-07 -7.0338904e-08 -7.3748e-08 -306.34779 0 Loop time of 0.597864 on 1 procs for 690 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.34643889 -306.347791997 -306.347791997 Force two-norm initial, final = 0.551493 1.76214e-10 Force max component initial, final = 0.4492 1.25615e-10 Final line search alpha, max atom move = 1 1.25615e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50226 | 0.50226 | 0.50226 | 0.0 | 84.01 Neigh | 0.028979 | 0.028979 | 0.028979 | 0.0 | 4.85 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 2.94 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.10 Other | | 0.04829 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 420601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420601 -306.338 -306.338 165.59512 185.68212 -6.5421374 317.64539 -306.338 0 420700 -306.33878 -306.33878 3.7089207 3.3921822 4.1182237 3.6163563 -306.33878 0 420800 -306.33879 -306.33879 0.10929434 0.21166294 -0.056133069 0.17235315 -306.33879 0 420900 -306.33879 -306.33879 0.045645064 0.014102366 0.053373754 0.069459072 -306.33879 0 421000 -306.33879 -306.33879 0.00058475577 -0.0022922013 0.0066580891 -0.0026116205 -306.33879 0 421100 -306.33879 -306.33879 0.0015133552 0.0017332282 0.0014034118 0.0014034256 -306.33879 0 421200 -306.33879 -306.33879 0.00021598888 8.9213556e-05 0.00023535656 0.00032339654 -306.33879 0 421300 -306.33879 -306.33879 1.2420638e-07 6.5287672e-07 -1.7466251e-06 1.4663676e-06 -306.33879 0 421400 -306.33879 -306.33879 5.770653e-08 6.150207e-08 6.0678914e-08 5.0938605e-08 -306.33879 0 421446 -306.33879 -306.33879 1.4806588e-08 2.0410723e-08 1.7254359e-08 6.7546821e-09 -306.33879 0 Loop time of 0.708882 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.337997174 -306.338789193 -306.338789193 Force two-norm initial, final = 0.440645 4.24268e-11 Force max component initial, final = 0.376327 2.41842e-11 Final line search alpha, max atom move = 1 2.41842e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60874 | 0.60874 | 0.60874 | 0.0 | 85.87 Neigh | 0.020593 | 0.020593 | 0.020593 | 0.0 | 2.90 Comm | 0.019899 | 0.019899 | 0.019899 | 0.0 | 2.81 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.05881 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 421446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421446 -306.33257 -306.33257 108.78927 79.198468 14.856576 232.31278 -306.33257 0 421500 -306.33287 -306.33287 -12.721521 -13.734295 -10.592043 -13.838225 -306.33287 0 421600 -306.3329 -306.3329 0.098910896 1.5529958 -1.346712 0.090448957 -306.3329 0 421700 -306.3329 -306.3329 -0.09700637 -0.092077386 -0.098861569 -0.10008015 -306.3329 0 421800 -306.3329 -306.3329 -0.0044803886 -0.0036244794 -0.0059270389 -0.0038896476 -306.3329 0 421900 -306.3329 -306.3329 -3.9431545e-07 5.5212848e-06 8.8971108e-06 -1.5601342e-05 -306.3329 0 422000 -306.3329 -306.3329 2.46721e-08 -6.5381026e-09 4.6648093e-08 3.390631e-08 -306.3329 0 422100 -306.3329 -306.3329 -3.8033881e-09 3.5002239e-09 -4.9121287e-09 -9.9982595e-09 -306.3329 0 422111 -306.3329 -306.3329 -5.7642059e-10 -4.5105221e-10 -5.8475325e-10 -6.9345633e-10 -306.3329 0 Loop time of 0.529432 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 = -306.332570813 -306.332897418 -306.332897418 Force two-norm initial, final = 0.293231 1.75774e-12 Force max component initial, final = 0.275303 8.21729e-13 Final line search alpha, max atom move = 1 8.21729e-13 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45435 | 0.45435 | 0.45435 | 0.0 | 85.82 Neigh | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.27 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.10 Other | | 0.04248 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422111 -306.32922 -306.32922 48.684617 -34.473404 36.640547 143.88671 -306.32922 0 422200 -306.32932 -306.32932 -1.9690445 -0.56807973 -3.0819714 -2.2570822 -306.32932 0 422300 -306.32933 -306.32933 -0.11777873 -0.21630053 -0.063812493 -0.073223156 -306.32933 0 422400 -306.32933 -306.32933 -0.1357342 -0.094111587 -0.15345444 -0.15963656 -306.32933 0 422500 -306.32933 -306.32933 7.4588222e-05 0.00027299844 -1.5757458e-05 -3.347632e-05 -306.32933 0 422600 -306.32933 -306.32933 2.0750214e-08 1.0476943e-06 -1.070764e-06 8.5320276e-08 -306.32933 0 422700 -306.32933 -306.32933 1.6198677e-09 4.4271645e-09 -2.524901e-08 2.5681449e-08 -306.32933 0 422734 -306.32933 -306.32933 8.2977954e-10 9.2430801e-09 3.2288199e-09 -9.9825614e-09 -306.32933 0 Loop time of 0.509145 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 = -306.329215264 -306.329326031 -306.329326031 Force two-norm initial, final = 0.182062 1.6941e-11 Force max component initial, final = 0.170543 1.18308e-11 Final line search alpha, max atom move = 1 1.18308e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43991 | 0.43991 | 0.43991 | 0.0 | 86.40 Neigh | 0.012595 | 0.012595 | 0.012595 | 0.0 | 2.47 Comm | 0.014067 | 0.014067 | 0.014067 | 0.0 | 2.76 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.10 Other | | 0.04197 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 422734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422734 -306.3278 -306.3278 -5.9133304 -133.40182 58.661735 57.000092 -306.3278 0 422800 -306.32795 -306.32795 0.32514593 -2.2310502 -0.69799564 3.9044836 -306.32795 0 422900 -306.32795 -306.32795 0.37002481 0.2756502 0.78740181 0.04702241 -306.32795 0 423000 -306.32795 -306.32795 0.23793918 0.31095324 0.17214215 0.23072216 -306.32795 0 423100 -306.32795 -306.32795 -0.030312484 0.077412747 -0.19545662 0.027106426 -306.32795 0 423200 -306.32795 -306.32795 -0.00067157908 -0.00042023153 -7.8505521e-05 -0.0015160002 -306.32795 0 423300 -306.32795 -306.32795 -6.5904308e-05 -0.0047822505 0.0027989767 0.0017855609 -306.32795 0 423400 -306.32795 -306.32795 -3.9663467e-06 -1.3274368e-05 -1.5329682e-07 1.5286242e-06 -306.32795 0 423479 -306.32795 -306.32795 -1.0124081e-07 -6.044655e-07 3.7956939e-07 -7.8826316e-08 -306.32795 0 Loop time of 0.604439 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.327796659 -306.32794824 -306.32794824 Force two-norm initial, final = 0.190804 1.21429e-09 Force max component initial, final = 0.158127 7.16645e-10 Final line search alpha, max atom move = 1 7.16645e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53296 | 0.53296 | 0.53296 | 0.0 | 88.17 Neigh | 0.003269 | 0.003269 | 0.003269 | 0.0 | 0.54 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 2.67 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.11 Other | | 0.05132 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 423479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423479 -306.32896 -306.32896 -49.786055 -200.75947 79.073302 -27.671993 -306.32896 0 423500 -306.32935 -306.32935 4.4930534 0.7551972 6.3892282 6.3347347 -306.32935 0 423600 -306.32936 -306.32936 0.85601635 1.5631605 0.63267811 0.3722104 -306.32936 0 423700 -306.32936 -306.32936 -0.16515739 -1.219736 0.89813088 -0.17386699 -306.32936 0 423800 -306.32936 -306.32936 -0.4613151 -1.2314366 -0.42866226 0.27615354 -306.32936 0 423900 -306.32936 -306.32936 -0.0016938843 -0.021710538 -0.0012304337 0.017859319 -306.32936 0 424000 -306.32936 -306.32936 -0.00089201812 -0.00054690153 -0.0019375444 -0.00019160839 -306.32936 0 424100 -306.32936 -306.32936 -0.00024510014 0.00029345116 -0.00092955816 -9.919343e-05 -306.32936 0 424200 -306.32936 -306.32936 -1.9901147e-05 -8.3240211e-07 -4.4417308e-05 -1.4453732e-05 -306.32936 0 424300 -306.32936 -306.32936 1.7249896e-08 -2.3580638e-09 2.8861632e-08 2.5246118e-08 -306.32936 0 424400 -306.32936 -306.32936 -1.7223281e-09 -3.7383825e-09 -6.0663885e-09 4.6377866e-09 -306.32936 0 424424 -306.32936 -306.32936 1.2984104e-09 -6.7263058e-09 -1.1466426e-08 2.2087963e-08 -306.32936 0 Loop time of 0.782077 on 1 procs for 945 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.328957887 -306.329364387 -306.329364387 Force two-norm initial, final = 0.267221 3.29699e-11 Force max component initial, final = 0.237964 2.61783e-11 Final line search alpha, max atom move = 1 2.61783e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68738 | 0.68738 | 0.68738 | 0.0 | 87.89 Neigh | 0.0051551 | 0.0051551 | 0.0051551 | 0.0 | 0.66 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 2.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.06658 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424424 -306.33392 -306.33392 -81.980048 -229.60736 94.278877 -110.61166 -306.33392 0 424500 -306.33473 -306.33473 -21.483298 -14.762239 -34.126741 -15.560913 -306.33473 0 424600 -306.33474 -306.33474 -0.50671925 -0.51830522 -0.86008262 -0.14176991 -306.33474 0 424700 -306.33474 -306.33474 -0.84887385 -0.94501895 -0.8403794 -0.76122321 -306.33474 0 424800 -306.33474 -306.33474 -0.9841942 -1.0252859 -0.27684589 -1.6504508 -306.33474 0 424900 -306.33474 -306.33474 -0.17328353 -0.14210533 -0.33617032 -0.041574934 -306.33474 0 425000 -306.33474 -306.33474 -0.26734557 -0.059183984 -0.72641959 -0.016433143 -306.33474 0 425100 -306.33474 -306.33474 -0.086656728 -0.027825779 -0.08486497 -0.14727943 -306.33474 0 425200 -306.33474 -306.33474 0.00093672668 -0.02188415 0.023675898 0.0010184319 -306.33474 0 425300 -306.33474 -306.33474 6.9570573e-05 3.2253999e-05 -0.00013290023 0.00030935795 -306.33474 0 425339 -306.33474 -306.33474 -0.0032088199 -0.0040696893 -0.0029296076 -0.0026271627 -306.33474 0 Loop time of 0.788296 on 1 procs for 915 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 = -306.333915369 -306.334741371 -306.334741371 Force two-norm initial, final = 0.335168 6.7168e-06 Force max component initial, final = 0.27213 4.82407e-06 Final line search alpha, max atom move = 1 4.82407e-06 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68685 | 0.68685 | 0.68685 | 0.0 | 87.13 Neigh | 0.010341 | 0.010341 | 0.010341 | 0.0 | 1.31 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 2.84 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.10 Other | | 0.06772 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425339 -306.34396 -306.34396 -101.92735 -222.05757 106.12954 -189.85403 -306.34396 0 425400 -306.34525 -306.34525 -22.230455 -37.578439 -6.4552965 -22.65763 -306.34525 0 425500 -306.34531 -306.34531 0.07286801 -0.98732488 2.2248859 -1.018957 -306.34531 0 425600 -306.34531 -306.34531 0.087762467 0.17004966 0.11220565 -0.018967915 -306.34531 0 425661 -306.34531 -306.34531 -0.048678958 -0.012940084 -0.04530584 -0.08779095 -306.34531 0 Loop time of 0.289303 on 1 procs for 322 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343962998 -306.345314209 -306.345314209 Force two-norm initial, final = 0.384809 0.000164089 Force max component initial, final = 0.263135 0.000104031 Final line search alpha, max atom move = 1 0.000104031 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24246 | 0.24246 | 0.24246 | 0.0 | 83.81 Neigh | 0.013045 | 0.013045 | 0.013045 | 0.0 | 4.51 Comm | 0.0087223 | 0.0087223 | 0.0087223 | 0.0 | 3.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.10 Other | | 0.02473 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 425661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425661 -306.3597 -306.3597 -109.24568 -184.78768 117.17852 -260.12788 -306.3597 0 425700 -306.36147 -306.36147 -1.1224521 -8.1543134 16.975626 -12.188669 -306.36147 0 425800 -306.36158 -306.36158 -2.4299815 -3.699373 -0.49451245 -3.0960591 -306.36158 0 425900 -306.36159 -306.36159 -2.0407622 -0.35688984 -3.9034952 -1.8619016 -306.36159 0 426000 -306.36159 -306.36159 -1.5138093 -2.5215533 -0.26424723 -1.7556274 -306.36159 0 426100 -306.36159 -306.36159 0.0082449186 0.11066096 -0.1581407 0.072214497 -306.36159 0 426200 -306.36159 -306.36159 0.0033941884 -0.31860471 0.045337526 0.28344975 -306.36159 0 426300 -306.36159 -306.36159 -0.021722141 -0.18842925 0.058829156 0.064433665 -306.36159 0 426400 -306.36159 -306.36159 -0.064912029 -0.080855618 -0.053852321 -0.060028148 -306.36159 0 426500 -306.36159 -306.36159 -6.2602512e-05 0.00092649106 -5.6530827e-05 -0.0010577678 -306.36159 0 426600 -306.36159 -306.36159 5.2783624e-08 5.8774679e-08 1.7957482e-08 8.1618712e-08 -306.36159 0 426681 -306.36159 -306.36159 -2.4714609e-09 -3.6344128e-09 -3.7889814e-09 9.0114121e-12 -306.36159 0 Loop time of 0.854436 on 1 procs for 1020 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.359703873 -306.361591922 -306.361591922 Force two-norm initial, final = 0.421531 1.86988e-11 Force max component initial, final = 0.308177 4.48621e-12 Final line search alpha, max atom move = 1 4.48621e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73046 | 0.73046 | 0.73046 | 0.0 | 85.49 Neigh | 0.025919 | 0.025919 | 0.025919 | 0.0 | 3.03 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 2.96 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.10 Other | | 0.07177 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 426681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426681 -306.38101 -306.38101 -103.82042 -120.03632 121.71256 -313.13751 -306.38101 0 426700 -306.38291 -306.38291 -0.19699743 -0.34546075 -16.896883 16.651351 -306.38291 0 426800 -306.38327 -306.38327 16.739782 7.3701789 29.579247 13.269922 -306.38327 0 426900 -306.3833 -306.3833 -0.011122034 -0.032307854 -0.20604219 0.20498394 -306.3833 0 427000 -306.3833 -306.3833 0.1431447 0.093407668 0.17382164 0.1622048 -306.3833 0 427100 -306.3833 -306.3833 0.00034701564 0.0014238109 -0.0020323138 0.0016495498 -306.3833 0 427200 -306.3833 -306.3833 2.1620727e-05 -2.2881462e-06 -3.6882813e-05 0.00010403314 -306.3833 0 427300 -306.3833 -306.3833 -7.3738019e-09 -6.0622576e-09 -9.6349215e-09 -6.4242265e-09 -306.3833 0 427334 -306.3833 -306.3833 -4.52072e-10 2.5433071e-09 -1.0434052e-09 -2.8561179e-09 -306.3833 0 Loop time of 0.571533 on 1 procs for 653 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.38100669 -306.383297863 -306.383297863 Force two-norm initial, final = 0.442278 1.09603e-11 Force max component initial, final = 0.370878 3.38345e-12 Final line search alpha, max atom move = 1 3.38345e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48839 | 0.48839 | 0.48839 | 0.0 | 85.45 Neigh | 0.016474 | 0.016474 | 0.016474 | 0.0 | 2.88 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 2.88 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.10 Other | | 0.04947 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 427334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427334 -306.40697 -306.40697 -90.183437 -45.201141 115.61516 -340.96433 -306.40697 0 427400 -306.40919 -306.40919 5.7161201 5.9971599 15.864418 -4.7132175 -306.40919 0 427500 -306.40934 -306.40934 8.5476343 9.4568829 7.444701 8.7413191 -306.40934 0 427600 -306.40935 -306.40935 1.0675698 0.52764873 1.2346441 1.4404166 -306.40935 0 427700 -306.40935 -306.40935 -0.15871212 0.6440614 -1.9463337 0.8261359 -306.40935 0 427800 -306.40935 -306.40935 -0.048931055 -0.045631075 -0.068157671 -0.03300442 -306.40935 0 427900 -306.40935 -306.40935 0.00073636638 -0.0013484434 0.0028105787 0.00074696393 -306.40935 0 428000 -306.40935 -306.40935 -0.00011444074 -0.00042461698 0.00085713118 -0.0007758364 -306.40935 0 428100 -306.40935 -306.40935 -6.0411111e-06 -6.8224335e-07 -5.2308792e-06 -1.2210211e-05 -306.40935 0 428200 -306.40935 -306.40935 -4.7959976e-08 1.0766998e-08 -4.4663133e-08 -1.0998379e-07 -306.40935 0 428268 -306.40935 -306.40935 9.0246566e-08 1.0452401e-07 7.9160451e-08 8.7055233e-08 -306.40935 0 Loop time of 0.854875 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.406966381 -306.409347742 -306.409347742 Force two-norm initial, final = 0.448278 1.86677e-10 Force max component initial, final = 0.403721 1.23728e-10 Final line search alpha, max atom move = 1 1.23728e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72165 | 0.72165 | 0.72165 | 0.0 | 84.42 Neigh | 0.032027 | 0.032027 | 0.032027 | 0.0 | 3.75 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 2.91 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.10 Other | | 0.07532 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 428268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428268 -306.43523 -306.43523 -76.829799 6.9647063 98.69895 -336.15305 -306.43523 0 428300 -306.43703 -306.43703 -13.972913 -21.960949 -15.809951 -4.1478395 -306.43703 0 428400 -306.43727 -306.43727 -1.9047318 -0.76849536 -3.4774814 -1.4682185 -306.43727 0 428500 -306.43728 -306.43728 0.79863728 0.31725205 0.52568654 1.5529733 -306.43728 0 428600 -306.43728 -306.43728 0.53825667 0.31003189 0.13144092 1.1732972 -306.43728 0 428700 -306.43728 -306.43728 -0.050980684 -0.01269964 -0.076110825 -0.064131587 -306.43728 0 428800 -306.43728 -306.43728 -0.0019773873 -0.0022206758 0.0024544707 -0.0061659568 -306.43728 0 428900 -306.43728 -306.43728 0.00010720379 0.00010466846 0.00029951861 -8.2575696e-05 -306.43728 0 429000 -306.43728 -306.43728 -1.1013875e-06 3.8652545e-05 2.3637527e-05 -6.5594235e-05 -306.43728 0 429100 -306.43728 -306.43728 -2.9560329e-09 -1.1710439e-08 2.5361118e-08 -2.2518778e-08 -306.43728 0 429121 -306.43728 -306.43728 6.7585232e-09 8.3559121e-09 5.1930477e-09 6.7266098e-09 -306.43728 0 Loop time of 0.724112 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 = -306.435231561 -306.43727634 -306.43727634 Force two-norm initial, final = 0.430379 3.08576e-11 Force max component initial, final = 0.397914 9.88781e-12 Final line search alpha, max atom move = 1 9.88781e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60772 | 0.60772 | 0.60772 | 0.0 | 83.93 Neigh | 0.034693 | 0.034693 | 0.034693 | 0.0 | 4.79 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 2.92 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.11 Other | | 0.05961 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 429121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429121 -306.46164 -306.46164 -62.186339 29.247634 73.981493 -289.78814 -306.46164 0 429200 -306.46291 -306.46291 3.0828653 6.3626024 0.81126081 2.0747326 -306.46291 0 429300 -306.46295 -306.46295 0.68548493 0.6602804 0.54972662 0.84644778 -306.46295 0 429400 -306.46295 -306.46295 -0.66763685 -0.055158673 -1.2439826 -0.70376931 -306.46295 0 429500 -306.46295 -306.46295 -0.072595172 0.41780858 0.14953019 -0.78512428 -306.46295 0 429600 -306.46295 -306.46295 -0.0028847024 -0.038631188 0.039281446 -0.009304365 -306.46295 0 429700 -306.46295 -306.46295 -7.1528799e-05 0.00021404013 -0.0013681818 0.00093955522 -306.46295 0 429733 -306.46295 -306.46295 0.00045068638 0.00052413225 0.00041019727 0.00041772961 -306.46295 0 Loop time of 0.501247 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.461644455 -306.462950629 -306.462950629 Force two-norm initial, final = 0.366525 9.51163e-07 Force max component initial, final = 0.342946 6.20082e-07 Final line search alpha, max atom move = 1 6.20082e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42472 | 0.42472 | 0.42472 | 0.0 | 84.73 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 4.01 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 2.97 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.04092 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 55 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 : 429733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429733 -306.48119 -306.48119 -39.182106 36.512857 45.60671 -199.66589 -306.48119 0 429800 -306.48165 -306.48165 -15.99083 -22.495722 -11.001257 -14.475511 -306.48165 0 429900 -306.48167 -306.48167 -1.1515443 -1.7542178 -0.50284134 -1.1975737 -306.48167 0 430000 -306.48167 -306.48167 -0.7974362 -0.86309094 -1.5743548 0.045137111 -306.48167 0 430100 -306.48167 -306.48167 -0.17427493 -0.57353001 -0.21194103 0.26264626 -306.48167 0 430200 -306.48167 -306.48167 -0.0010200581 -0.010695244 -0.013851767 0.021486837 -306.48167 0 430300 -306.48167 -306.48167 -0.0011693307 -0.0035391266 0.0024163532 -0.0023852186 -306.48167 0 430400 -306.48167 -306.48167 -0.00017318288 -5.3216238e-05 0.00012209647 -0.00058842887 -306.48167 0 430500 -306.48167 -306.48167 7.8547275e-06 7.7568356e-06 7.8272811e-06 7.9800659e-06 -306.48167 0 430600 -306.48167 -306.48167 1.2701528e-08 1.057319e-08 4.43323e-09 2.3098166e-08 -306.48167 0 430700 -306.48167 -306.48167 1.9158967e-09 2.0027483e-10 4.422763e-09 1.1246523e-09 -306.48167 0 430751 -306.48167 -306.48167 -1.0482308e-09 -8.8663722e-10 -3.8249124e-10 -1.8755641e-09 -306.48167 0 Loop time of 0.838552 on 1 procs for 1018 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.481194129 -306.481674646 -306.481674646 Force two-norm initial, final = 0.251029 2.78284e-12 Force max component initial, final = 0.236247 2.21968e-12 Final line search alpha, max atom move = 1 2.21968e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72286 | 0.72286 | 0.72286 | 0.0 | 86.20 Neigh | 0.020752 | 0.020752 | 0.020752 | 0.0 | 2.47 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 2.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.0709 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 430751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430751 -306.48986 -306.48986 -10.864023 30.709302 16.535775 -79.837148 -306.48986 0 430800 -306.48991 -306.48991 -5.4351478 -7.5933835 -3.7571487 -4.9549112 -306.48991 0 430900 -306.48992 -306.48992 1.0001998 0.24237301 0.22297331 2.535253 -306.48992 0 431000 -306.48992 -306.48992 2.0789592 3.3187124 0.86150031 2.0566649 -306.48992 0 431100 -306.48992 -306.48992 0.2242186 0.69062238 0.05793932 -0.075905919 -306.48992 0 431200 -306.48992 -306.48992 0.080336362 0.034715625 0.15342167 0.052871791 -306.48992 0 431300 -306.48992 -306.48992 0.026172602 0.036393071 0.02581215 0.016312586 -306.48992 0 431400 -306.48992 -306.48992 0.0014639447 0.010605094 -0.0042645938 -0.0019486664 -306.48992 0 431500 -306.48992 -306.48992 6.4403198e-05 -0.0025621914 0.00047328868 0.0022821124 -306.48992 0 431600 -306.48992 -306.48992 4.5017655e-08 -2.5147959e-07 -3.884729e-07 7.7500545e-07 -306.48992 0 431635 -306.48992 -306.48992 1.4384799e-08 8.0341267e-09 -1.0514698e-08 4.5634969e-08 -306.48992 0 Loop time of 0.714461 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.489860923 -306.489919537 -306.489919537 Force two-norm initial, final = 0.104727 5.78586e-11 Force max component initial, final = 0.0944539 5.39954e-11 Final line search alpha, max atom move = 1 5.39954e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62394 | 0.62394 | 0.62394 | 0.0 | 87.33 Neigh | 0.0086355 | 0.0086355 | 0.0086355 | 0.0 | 1.21 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 2.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.06069 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 431635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431635 -306.48629 -306.48629 17.251174 15.339503 -11.21488 47.628899 -306.48629 0 431700 -306.48657 -306.48657 -9.9090831 -15.755676 -12.585235 -1.3863379 -306.48657 0 431800 -306.48658 -306.48658 0.082259861 0.11846958 0.058726512 0.069583492 -306.48658 0 431900 -306.48658 -306.48658 0.01295719 0.0041032633 -0.12892354 0.16369185 -306.48658 0 432000 -306.48658 -306.48658 -0.00091572308 -0.0010681651 -0.00084540278 -0.00083360136 -306.48658 0 432100 -306.48658 -306.48658 6.2365771e-07 6.343016e-07 6.3689572e-07 5.997758e-07 -306.48658 0 432200 -306.48658 -306.48658 -5.3679081e-09 -1.0734294e-08 3.4911917e-09 -8.8606222e-09 -306.48658 0 432227 -306.48658 -306.48658 1.6115728e-08 3.8714582e-08 1.6934792e-09 7.9391237e-09 -306.48658 0 Loop time of 0.472286 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.486291158 -306.486577238 -306.486577238 Force two-norm initial, final = 0.0868069 4.7032e-11 Force max component initial, final = 0.0563475 4.58038e-11 Final line search alpha, max atom move = 1 4.58038e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41196 | 0.41196 | 0.41196 | 0.0 | 87.23 Neigh | 0.0065057 | 0.0065057 | 0.0065057 | 0.0 | 1.38 Comm | 0.013458 | 0.013458 | 0.013458 | 0.0 | 2.85 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.10 Other | | 0.03979 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 432227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432227 -306.47209 -306.47209 39.74679 -3.6887919 -37.233918 160.16308 -306.47209 0 432300 -306.47307 -306.47307 -1.0083698 -0.89786393 -1.1944316 -0.93281395 -306.47307 0 432400 -306.47308 -306.47308 1.404147 2.367809 0.57047863 1.2741533 -306.47308 0 432500 -306.47308 -306.47308 -0.060588678 -0.057198647 -0.065117833 -0.059449552 -306.47308 0 432600 -306.47308 -306.47308 -0.00016427037 -0.019024221 -0.0011315162 0.019662926 -306.47308 0 432676 -306.47308 -306.47308 0.0011856362 0.0009627915 0.00084689951 0.0017472175 -306.47308 0 Loop time of 0.383811 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.472089293 -306.473081365 -306.473081365 Force two-norm initial, final = 0.223113 2.79953e-06 Force max component initial, final = 0.189491 2.0669e-06 Final line search alpha, max atom move = 1 2.0669e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3262 | 0.3262 | 0.3262 | 0.0 | 84.99 Neigh | 0.013505 | 0.013505 | 0.013505 | 0.0 | 3.52 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 2.86 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.10 Other | | 0.03268 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 432676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432676 -306.45073 -306.45073 54.252564 -19.515369 -61.309908 243.58297 -306.45073 0 432700 -306.45235 -306.45235 69.183979 66.873554 72.218464 68.459917 -306.45235 0 432800 -306.45251 -306.45251 0.13207864 -0.52440421 0.90923833 0.011401789 -306.45251 0 432900 -306.45251 -306.45251 -0.023271137 0.019493876 -0.020321149 -0.068986137 -306.45251 0 433000 -306.45251 -306.45251 -0.020343508 -0.011188567 -0.027774586 -0.02206737 -306.45251 0 433034 -306.45251 -306.45251 9.643673e-05 0.00099760839 -1.4577797e-05 -0.0006937204 -306.45251 0 Loop time of 0.311746 on 1 procs for 358 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 = -306.450728791 -306.452506683 -306.452506683 Force two-norm initial, final = 0.331387 3.52001e-06 Force max component initial, final = 0.288216 1.18067e-06 Final line search alpha, max atom move = 1 1.18067e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2497 | 0.2497 | 0.2497 | 0.0 | 80.10 Neigh | 0.027957 | 0.027957 | 0.027957 | 0.0 | 8.97 Comm | 0.0096745 | 0.0096745 | 0.0096745 | 0.0 | 3.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.10 Other | | 0.02405 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 433034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433034 -306.42606 -306.42606 65.209411 -20.175172 -81.688343 297.49175 -306.42606 0 433100 -306.42832 -306.42832 26.898462 20.909222 25.115412 34.670752 -306.42832 0 433200 -306.4284 -306.4284 0.26163121 -0.21789435 0.024767299 0.97802068 -306.4284 0 433300 -306.4284 -306.4284 0.56070707 1.034427 0.96082202 -0.31312777 -306.4284 0 433400 -306.4284 -306.4284 0.19303924 0.21300155 0.23004166 0.13607452 -306.4284 0 433500 -306.4284 -306.4284 -0.057485548 -0.062935226 -0.018169454 -0.091351963 -306.4284 0 433600 -306.4284 -306.4284 -0.00033384731 -0.00033056731 -0.00029528127 -0.00037569334 -306.4284 0 433700 -306.4284 -306.4284 -3.9887426e-06 -3.2129518e-06 -3.7892495e-06 -4.9640263e-06 -306.4284 0 433761 -306.4284 -306.4284 5.183294e-09 3.3356628e-08 3.0658597e-09 -2.0872606e-08 -306.4284 0 Loop time of 0.634197 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.426060739 -306.428397218 -306.428397218 Force two-norm initial, final = 0.401853 2.28724e-10 Force max component initial, final = 0.352051 6.05217e-11 Final line search alpha, max atom move = 1 6.05217e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53103 | 0.53103 | 0.53103 | 0.0 | 83.73 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 4.89 Comm | 0.018767 | 0.018767 | 0.018767 | 0.0 | 2.96 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05266 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 433761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433761 -306.40115 -306.40115 86.445553 19.74986 -95.550909 335.13771 -306.40115 0 433800 -306.40363 -306.40363 -9.2856672 -10.238 -7.9669343 -9.6520671 -306.40363 0 433900 -306.40376 -306.40376 -4.6351357 -8.0884248 -1.6021087 -4.2148735 -306.40376 0 434000 -306.40376 -306.40376 -0.293102 -0.060859029 -0.37836045 -0.44008652 -306.40376 0 434100 -306.40376 -306.40376 -0.11956183 -0.14220565 -0.01915865 -0.19732117 -306.40376 0 434200 -306.40376 -306.40376 -0.0043278915 0.0014489911 -0.0048847955 -0.0095478702 -306.40376 0 434300 -306.40376 -306.40376 -5.7095995e-05 0.0016835647 -0.0017416735 -0.00011317926 -306.40376 0 434400 -306.40376 -306.40376 1.6495054e-08 -6.2295445e-07 2.7542857e-06 -2.0818461e-06 -306.40376 0 434500 -306.40376 -306.40376 -1.656586e-07 -1.949437e-07 -6.8950395e-08 -2.330817e-07 -306.40376 0 434600 -306.40376 -306.40376 3.3877406e-09 1.857159e-08 -1.103464e-09 -7.3049043e-09 -306.40376 0 434700 -306.40376 -306.40376 7.3290293e-09 9.1408165e-10 1.0607899e-08 1.0465107e-08 -306.40376 0 434737 -306.40376 -306.40376 -6.7636751e-09 -4.518698e-09 -6.8487734e-09 -8.9235538e-09 -306.40376 0 Loop time of 0.884847 on 1 procs for 976 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 = -306.401145538 -306.403763966 -306.403763966 Force two-norm initial, final = 0.44896 1.52221e-11 Force max component initial, final = 0.396664 1.05596e-11 Final line search alpha, max atom move = 1 1.05596e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75699 | 0.75699 | 0.75699 | 0.0 | 85.55 Neigh | 0.020234 | 0.020234 | 0.020234 | 0.0 | 2.29 Comm | 0.024612 | 0.024612 | 0.024612 | 0.0 | 2.78 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.16 Other | | 0.0814 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 55 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 : 434737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434737 -306.37796 -306.37796 114.42713 83.78101 -101.2557 360.75608 -306.37796 0 434800 -306.38053 -306.38053 3.9628967 3.0430601 4.0317706 4.8138595 -306.38053 0 434900 -306.3806 -306.3806 0.35166511 0.26658108 0.95111462 -0.16270036 -306.3806 0 435000 -306.3806 -306.3806 0.26252464 -0.26204263 0.41849374 0.63112281 -306.3806 0 435100 -306.3806 -306.3806 -0.83333022 -0.81876446 -0.92813229 -0.7530939 -306.3806 0 435200 -306.3806 -306.3806 -0.083247384 0.011591513 -0.26259691 0.0012632413 -306.3806 0 435300 -306.3806 -306.3806 0.19364608 0.17675746 0.15055091 0.25362988 -306.3806 0 435400 -306.3806 -306.3806 -0.033725713 -0.096023522 0.084878104 -0.090031722 -306.3806 0 435500 -306.3806 -306.3806 -0.0020757964 -0.002504741 -0.0027498211 -0.00097282727 -306.3806 0 435577 -306.3806 -306.3806 -5.6963904e-05 -5.7936033e-05 -4.5671138e-05 -6.7284542e-05 -306.3806 0 Loop time of 0.695473 on 1 procs for 840 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.377960709 -306.380597287 -306.380597287 Force two-norm initial, final = 0.486936 1.72949e-07 Force max component initial, final = 0.427066 7.96388e-08 Final line search alpha, max atom move = 1 7.96388e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5979 | 0.5979 | 0.5979 | 0.0 | 85.97 Neigh | 0.018143 | 0.018143 | 0.018143 | 0.0 | 2.61 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.91 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.10 Other | | 0.05839 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 435577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435577 -306.35766 -306.35766 138.12955 142.19729 -97.156355 369.34772 -306.35766 0 435600 -306.3598 -306.3598 -1.8217355 -7.3925058 -13.555016 15.482316 -306.3598 0 435700 -306.36005 -306.36005 -3.1274139 1.0906913 -1.654555 -8.818378 -306.36005 0 435800 -306.36007 -306.36007 -0.74199672 -0.29235503 0.14629075 -2.0799259 -306.36007 0 435900 -306.36007 -306.36007 -0.68175935 -1.9658411 0.046890578 -0.12632749 -306.36007 0 436000 -306.36007 -306.36007 -0.025176685 -0.11598796 -0.019128275 0.059586182 -306.36007 0 436100 -306.36007 -306.36007 -0.00022955846 0.00088829287 -0.00073500797 -0.00084196029 -306.36007 0 436200 -306.36007 -306.36007 3.0476463e-06 -4.9107545e-06 4.9140869e-05 -3.5087175e-05 -306.36007 0 436204 -306.36007 -306.36007 -4.6146629e-05 -8.9810719e-05 -3.9700091e-05 -8.9290779e-06 -306.36007 0 Loop time of 0.534302 on 1 procs for 627 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 = -306.357660623 -306.360069992 -306.360069992 Force two-norm initial, final = 0.509679 1.35407e-07 Force max component initial, final = 0.437333 1.06354e-07 Final line search alpha, max atom move = 1 1.06354e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44836 | 0.44836 | 0.44836 | 0.0 | 83.91 Neigh | 0.026096 | 0.026096 | 0.026096 | 0.0 | 4.88 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 2.85 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.10 Other | | 0.04393 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436204 -306.34091 -306.34091 157.76469 186.47404 -82.671186 369.49122 -306.34091 0 436300 -306.34296 -306.34296 0.76025929 -1.3703718 1.392147 2.2590027 -306.34296 0 436400 -306.34298 -306.34298 -0.03460342 -0.0434434 -0.021752481 -0.038614377 -306.34298 0 436500 -306.34298 -306.34298 -0.55070833 -0.66944251 -0.71119542 -0.27148706 -306.34298 0 436600 -306.34298 -306.34298 -0.0020850841 -0.00094958351 -0.0005253568 -0.004780312 -306.34298 0 436700 -306.34298 -306.34298 -4.1302673e-06 2.1204358e-06 -9.2155769e-06 -5.2956608e-06 -306.34298 0 436800 -306.34298 -306.34298 -1.9072406e-07 3.8637317e-08 -6.5070165e-08 -5.4573935e-07 -306.34298 0 436900 -306.34298 -306.34298 -3.0296032e-08 -2.3210546e-08 -3.2962364e-08 -3.4715185e-08 -306.34298 0 437000 -306.34298 -306.34298 2.063994e-09 1.1192202e-09 4.6738229e-09 3.9893874e-10 -306.34298 0 437100 -306.34298 -306.34298 -2.7353728e-09 -3.2163532e-09 -2.2465585e-09 -2.7432068e-09 -306.34298 0 437122 -306.34298 -306.34298 1.1615443e-09 -4.1050082e-10 -1.7135312e-09 5.6086648e-09 -306.34298 0 Loop time of 0.758996 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.340912655 -306.342982107 -306.342982107 Force two-norm initial, final = 0.520954 7.04331e-12 Force max component initial, final = 0.43761 6.64222e-12 Final line search alpha, max atom move = 1 6.64222e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65473 | 0.65473 | 0.65473 | 0.0 | 86.26 Neigh | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.28 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 2.93 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.09 Other | | 0.06392 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437122 -306.32841 -306.32841 176.63554 221.69622 -60.408507 368.61891 -306.32841 0 437200 -306.33008 -306.33008 8.9875769 27.711469 -8.1571072 7.4083686 -306.33008 0 437300 -306.33013 -306.33013 -1.0827409 0.13494446 -1.15403 -2.2291373 -306.33013 0 437400 -306.33013 -306.33013 -0.20744193 -0.29938908 -0.12872541 -0.19421131 -306.33013 0 437500 -306.33013 -306.33013 -0.049245108 -0.071334502 0.043588298 -0.11998912 -306.33013 0 437600 -306.33013 -306.33013 -0.005883338 -0.0058907373 -0.062971472 0.051212195 -306.33013 0 437700 -306.33013 -306.33013 -0.0027186209 0.011154381 -0.0054887796 -0.013821464 -306.33013 0 437800 -306.33013 -306.33013 -0.014429273 -0.013594167 -0.015994419 -0.013699233 -306.33013 0 437831 -306.33013 -306.33013 -0.0078807776 -0.019535521 -0.0023030524 -0.0018037589 -306.33013 0 Loop time of 0.593535 on 1 procs for 709 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.328412244 -306.330127773 -306.330127773 Force two-norm initial, final = 0.529628 2.50018e-05 Force max component initial, final = 0.436696 2.31451e-05 Final line search alpha, max atom move = 1 2.31451e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50316 | 0.50316 | 0.50316 | 0.0 | 84.77 Neigh | 0.02307 | 0.02307 | 0.02307 | 0.0 | 3.89 Comm | 0.017526 | 0.017526 | 0.017526 | 0.0 | 2.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.09 Other | | 0.0491 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 437831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437831 -306.32036 -306.32036 179.53634 229.74244 -39.626707 348.4933 -306.32036 0 437900 -306.3216 -306.3216 0.30473742 5.9721702 -3.5901339 -1.467824 -306.3216 0 438000 -306.32164 -306.32164 -1.9557365 2.4284834 -1.2733996 -7.0222932 -306.32164 0 438100 -306.32164 -306.32164 0.44085056 0.5095374 0.48371128 0.32930299 -306.32164 0 438200 -306.32164 -306.32164 0.24880504 0.44913074 0.27357396 0.023710439 -306.32164 0 438300 -306.32164 -306.32164 0.0010950171 0.0091933125 -0.012055988 0.0061477274 -306.32164 0 438400 -306.32164 -306.32164 5.197153e-05 3.3925172e-05 6.5060403e-05 5.6929016e-05 -306.32164 0 438500 -306.32164 -306.32164 2.1236139e-06 -1.140187e-05 1.843429e-05 -6.6157876e-07 -306.32164 0 438600 -306.32164 -306.32164 1.3401253e-07 3.5108301e-07 1.543556e-08 3.5519027e-08 -306.32164 0 438700 -306.32164 -306.32164 -3.4969309e-09 9.0409608e-09 -7.1247043e-09 -1.2407049e-08 -306.32164 0 438800 -306.32164 -306.32164 8.5094176e-10 2.2039669e-09 1.6724549e-09 -1.3235966e-09 -306.32164 0 438801 -306.32164 -306.32164 -1.5585552e-09 -1.0940604e-09 -1.4295489e-09 -2.1520561e-09 -306.32164 0 Loop time of 0.9838 on 1 procs for 970 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 = -306.320357125 -306.321640148 -306.321640148 Force two-norm initial, final = 0.506765 3.72017e-12 Force max component initial, final = 0.412976 2.55022e-12 Final line search alpha, max atom move = 1 2.55022e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.852 | 0.852 | 0.852 | 0.0 | 86.60 Neigh | 0.034622 | 0.034622 | 0.034622 | 0.0 | 3.52 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 2.48 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.07174 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 438801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438801 -306.31572 -306.31572 153.06843 189.04927 -22.74438 292.90041 -306.31572 0 438900 -306.31647 -306.31647 -2.1769773 -3.766169 -4.3622921 1.5975292 -306.31647 0 439000 -306.31649 -306.31649 -0.033461759 -0.12640007 0.10422699 -0.078212197 -306.31649 0 439100 -306.31649 -306.31649 0.019579276 -0.060718554 -0.10631493 0.22577132 -306.31649 0 439200 -306.31649 -306.31649 0.0031904833 0.009967707 0.013999686 -0.014395943 -306.31649 0 439300 -306.31649 -306.31649 6.6498148e-05 3.7820795e-05 -8.7681329e-06 0.00017044178 -306.31649 0 439400 -306.31649 -306.31649 -1.0525769e-07 3.8299239e-07 -8.7453739e-07 1.7577192e-07 -306.31649 0 439500 -306.31649 -306.31649 -6.9372267e-09 7.525808e-09 -1.7132727e-08 -1.1204761e-08 -306.31649 0 439575 -306.31649 -306.31649 -3.7732966e-09 -1.1261525e-08 6.789699e-09 -6.8480636e-09 -306.31649 0 Loop time of 0.668934 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.315721406 -306.316489699 -306.316489699 Force two-norm initial, final = 0.419952 2.58625e-11 Force max component initial, final = 0.347199 1.33503e-11 Final line search alpha, max atom move = 1 1.33503e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5641 | 0.5641 | 0.5641 | 0.0 | 84.33 Neigh | 0.030043 | 0.030043 | 0.030043 | 0.0 | 4.49 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 2.88 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.10 Other | | 0.05474 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 439575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439575 -306.31295 -306.31295 106.77176 112.61024 -6.2161887 213.92124 -306.31295 0 439600 -306.3132 -306.3132 4.2190542 25.201637 -10.485481 -2.0589936 -306.3132 0 439700 -306.31328 -306.31328 -2.6454924 -3.6564086 -2.8216105 -1.4584581 -306.31328 0 439800 -306.31328 -306.31328 -0.66414761 -0.36502728 -0.16722943 -1.4601861 -306.31328 0 439900 -306.31328 -306.31328 -0.67447598 -0.1503043 -0.36031606 -1.5128076 -306.31328 0 440000 -306.31328 -306.31328 0.069843862 0.085486467 0.048997953 0.075047166 -306.31328 0 440100 -306.31328 -306.31328 0.011816596 0.026917212 -0.033060725 0.0415933 -306.31328 0 440200 -306.31328 -306.31328 0.00023252242 -0.00039374995 -0.00020708585 0.001298403 -306.31328 0 440245 -306.31328 -306.31328 -3.4673665e-05 -0.0002296331 7.0326082e-05 5.5286018e-05 -306.31328 0 Loop time of 0.567064 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312954047 -306.313284041 -306.313284041 Force two-norm initial, final = 0.289348 6.86098e-07 Force max component initial, final = 0.253642 2.72296e-07 Final line search alpha, max atom move = 1 2.72296e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48652 | 0.48652 | 0.48652 | 0.0 | 85.80 Neigh | 0.016155 | 0.016155 | 0.016155 | 0.0 | 2.85 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 2.80 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.04781 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 440245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440245 -306.31106 -306.31106 52.483391 21.093495 10.197798 126.15888 -306.31106 0 440300 -306.31114 -306.31114 -3.3052218 -8.8090893 8.9962352 -10.102811 -306.31114 0 440400 -306.31114 -306.31114 -0.26724052 -0.67438919 0.20640604 -0.3337384 -306.31114 0 440500 -306.31114 -306.31114 -0.98822198 -1.183909 -1.4740887 -0.3066682 -306.31114 0 440600 -306.31114 -306.31114 -0.055237883 0.066662463 0.0077456143 -0.24012173 -306.31114 0 440700 -306.31114 -306.31114 -0.1329542 -0.25847859 -0.089469769 -0.05091424 -306.31114 0 440800 -306.31114 -306.31114 -0.16762929 -0.22832969 -0.082845006 -0.19171318 -306.31114 0 440900 -306.31114 -306.31114 -0.031719027 -0.047162102 -0.0049063393 -0.043088641 -306.31114 0 441000 -306.31114 -306.31114 -0.017575062 -0.018886886 -0.016610891 -0.017227407 -306.31114 0 441100 -306.31114 -306.31114 2.003897e-05 -2.6968937e-05 0.00022575948 -0.00013867364 -306.31114 0 441200 -306.31114 -306.31114 4.1118537e-07 -7.5976021e-07 6.1236696e-07 1.3809494e-06 -306.31114 0 441300 -306.31114 -306.31114 -1.7598086e-08 -1.6834077e-09 -1.650472e-08 -3.460613e-08 -306.31114 0 441304 -306.31114 -306.31114 1.1413699e-08 4.9316676e-08 -5.822117e-09 -9.2534605e-09 -306.31114 0 Loop time of 0.857681 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311057783 -306.311142989 -306.311142989 Force two-norm initial, final = 0.153016 8.23795e-11 Force max component initial, final = 0.14961 5.84898e-11 Final line search alpha, max atom move = 1 5.84898e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74505 | 0.74505 | 0.74505 | 0.0 | 86.87 Neigh | 0.016945 | 0.016945 | 0.016945 | 0.0 | 1.98 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 2.77 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.07089 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 441304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441304 -306.30994 -306.30994 -0.28918694 -65.531212 27.278507 37.385145 -306.30994 0 441400 -306.31001 -306.31001 0.095003801 -0.96663365 0.97101422 0.28063083 -306.31001 0 441500 -306.31001 -306.31001 -0.32895863 -0.38338127 -0.35677899 -0.24671563 -306.31001 0 441600 -306.31001 -306.31001 -0.032194215 -0.010354641 -0.041492388 -0.044735617 -306.31001 0 441700 -306.31001 -306.31001 -0.0099727725 -0.0085843942 -0.011291864 -0.01004206 -306.31001 0 Loop time of 0.321127 on 1 procs for 396 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 = -306.309944314 -306.310014486 -306.310014486 Force two-norm initial, final = 0.100261 2.06253e-05 Force max component initial, final = 0.0777188 1.33912e-05 Final line search alpha, max atom move = 1 1.33912e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28093 | 0.28093 | 0.28093 | 0.0 | 87.48 Neigh | 0.0044003 | 0.0044003 | 0.0044003 | 0.0 | 1.37 Comm | 0.0087104 | 0.0087104 | 0.0087104 | 0.0 | 2.71 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.11 Other | | 0.0267 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441700 -306.31035 -306.31035 -43.481857 -130.86977 45.670308 -45.246109 -306.31035 0 441800 -306.31062 -306.31062 -3.8127368 -10.719482 -0.17611273 -0.54261604 -306.31062 0 441900 -306.31062 -306.31062 -0.60479898 -1.0526982 -0.90159099 0.13989223 -306.31062 0 442000 -306.31062 -306.31062 0.0069091721 0.0021753484 0.011448653 0.0071035146 -306.31062 0 442100 -306.31062 -306.31062 0.0075088032 0.0030812192 0.0077139664 0.011731224 -306.31062 0 442200 -306.31062 -306.31062 6.8946817e-06 -0.00018724816 1.0684053e-05 0.00019724815 -306.31062 0 442300 -306.31062 -306.31062 1.4876624e-07 -4.4714954e-06 3.5130705e-06 1.4047236e-06 -306.31062 0 442400 -306.31062 -306.31062 -3.0822351e-09 -1.4017968e-09 -8.2291551e-09 3.8424662e-10 -306.31062 0 442500 -306.31062 -306.31062 1.0842281e-08 1.0367456e-08 1.122369e-08 1.0935698e-08 -306.31062 0 442600 -306.31062 -306.31062 3.122627e-09 3.8385224e-09 1.7075885e-09 3.82177e-09 -306.31062 0 442612 -306.31062 -306.31062 -2.996937e-09 -3.2664503e-09 -2.9241081e-09 -2.8002526e-09 -306.31062 0 Loop time of 0.721461 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.31034824 -306.310617164 -306.310617164 Force two-norm initial, final = 0.182305 6.37143e-12 Force max component initial, final = 0.155208 3.87428e-12 Final line search alpha, max atom move = 1 3.87428e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63648 | 0.63648 | 0.63648 | 0.0 | 88.22 Neigh | 0.0036118 | 0.0036118 | 0.0036118 | 0.0 | 0.50 Comm | 0.019522 | 0.019522 | 0.019522 | 0.0 | 2.71 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.11 Other | | 0.0609 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442612 -306.31356 -306.31356 -76.083194 -169.73058 64.134832 -122.65383 -306.31356 0 442700 -306.31419 -306.31419 2.6204541 1.5752171 0.89598875 5.3901564 -306.31419 0 442800 -306.3142 -306.3142 0.12841776 -0.51916592 0.75999416 0.14442504 -306.3142 0 442900 -306.3142 -306.3142 0.010423068 0.033643863 -0.050610267 0.048235608 -306.3142 0 443000 -306.3142 -306.3142 0.01460338 -0.12247022 -0.013507436 0.17978779 -306.3142 0 443039 -306.3142 -306.3142 7.6468284e-05 0.0011836463 0.00047215462 -0.0014263961 -306.3142 0 Loop time of 0.36281 on 1 procs for 427 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313556025 -306.314196919 -306.314196919 Force two-norm initial, final = 0.272504 1.06279e-05 Force max component initial, final = 0.201277 2.43948e-06 Final line search alpha, max atom move = 1 2.43948e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3077 | 0.3077 | 0.3077 | 0.0 | 84.81 Neigh | 0.013571 | 0.013571 | 0.013571 | 0.0 | 3.74 Comm | 0.010949 | 0.010949 | 0.010949 | 0.0 | 3.02 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.10 Other | | 0.03017 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 443039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443039 -306.32081 -306.32081 -99.214425 -183.61829 83.430711 -197.4557 -306.32081 0 443100 -306.32193 -306.32193 -6.742949 -6.2224238 -12.978475 -1.0279481 -306.32193 0 443200 -306.32197 -306.32197 -0.21838963 -0.59512903 0.02847723 -0.088517087 -306.32197 0 443300 -306.32197 -306.32197 0.022066396 -0.20403662 -0.30110965 0.57134546 -306.32197 0 443400 -306.32197 -306.32197 -0.029742097 -0.040508572 -0.028580753 -0.020136966 -306.32197 0 443500 -306.32197 -306.32197 0.0013739515 0.00041030439 0.00055344582 0.0031581044 -306.32197 0 443600 -306.32197 -306.32197 -0.00053293112 0.00092104437 0.00029799694 -0.0028178347 -306.32197 0 443700 -306.32197 -306.32197 -1.5979292e-06 2.8515019e-05 -6.3158097e-05 2.984929e-05 -306.32197 0 443800 -306.32197 -306.32197 -4.2696799e-07 -4.3328958e-07 -4.2190418e-07 -4.2571022e-07 -306.32197 0 443900 -306.32197 -306.32197 -2.7047745e-08 -4.1940674e-10 -4.956268e-08 -3.1161148e-08 -306.32197 0 443979 -306.32197 -306.32197 8.3967556e-09 1.7248845e-08 9.0095609e-09 -1.0681387e-09 -306.32197 0 Loop time of 0.738759 on 1 procs for 940 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320814364 -306.32196578 -306.32196578 Force two-norm initial, final = 0.350678 2.47302e-11 Force max component initial, final = 0.234118 2.04519e-11 Final line search alpha, max atom move = 1 2.04519e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63819 | 0.63819 | 0.63819 | 0.0 | 86.39 Neigh | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.08 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 2.94 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06258 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 443979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443979 -306.33288 -306.33288 -115.29639 -173.92871 98.28973 -270.2502 -306.33288 0 444000 -306.33441 -306.33441 -14.374538 67.460912 -61.606862 -48.977664 -306.33441 0 444100 -306.33464 -306.33464 0.0052125306 0.58602824 -0.74209655 0.1717059 -306.33464 0 444200 -306.33465 -306.33465 1.5289321 2.9784499 -1.1756663 2.7840127 -306.33465 0 444300 -306.33465 -306.33465 0.049601775 0.073731553 0.097167222 -0.02209345 -306.33465 0 444400 -306.33465 -306.33465 0.022472727 0.065208474 0.0075182315 -0.0053085239 -306.33465 0 444500 -306.33465 -306.33465 2.4185544e-05 -5.1332366e-05 0.00039961258 -0.00027572359 -306.33465 0 444600 -306.33465 -306.33465 -1.8182927e-06 1.1873515e-05 -3.8711207e-06 -1.3457272e-05 -306.33465 0 444627 -306.33465 -306.33465 1.0543144e-07 7.545788e-06 -1.4252992e-06 -5.8041945e-06 -306.33465 0 Loop time of 0.553124 on 1 procs for 648 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 = -306.332880713 -306.33465008 -306.33465008 Force two-norm initial, final = 0.41728 1.16329e-08 Force max component initial, final = 0.32036 8.9445e-09 Final line search alpha, max atom move = 1 8.9445e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45851 | 0.45851 | 0.45851 | 0.0 | 82.89 Neigh | 0.030216 | 0.030216 | 0.030216 | 0.0 | 5.46 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 3.09 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.11 Other | | 0.0466 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 444627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444627 -306.35046 -306.35046 -125.31299 -138.62917 101.27014 -338.57993 -306.35046 0 444700 -306.35286 -306.35286 3.5708407 2.8858992 4.2354032 3.5912198 -306.35286 0 444800 -306.3529 -306.3529 1.4643598 2.0268847 -0.02107667 2.3872714 -306.3529 0 444900 -306.3529 -306.3529 -0.24433493 -0.19950485 -0.078564718 -0.45493523 -306.3529 0 445000 -306.3529 -306.3529 -0.030663967 -0.3035759 0.31378533 -0.10220134 -306.3529 0 445100 -306.3529 -306.3529 0.00329086 -0.011074197 0.025042468 -0.0040956905 -306.3529 0 445200 -306.3529 -306.3529 0.00014854342 0.0012193856 0.0014644023 -0.0022381576 -306.3529 0 445300 -306.3529 -306.3529 4.9121335e-05 8.364301e-05 9.2570303e-05 -2.8849308e-05 -306.3529 0 445400 -306.3529 -306.3529 -1.0041886e-07 3.6312679e-07 -6.1305329e-07 -5.1330074e-08 -306.3529 0 445442 -306.3529 -306.3529 -2.9537827e-09 9.5794587e-09 -2.5126391e-08 6.6855836e-09 -306.3529 0 Loop time of 0.684576 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.350459233 -306.352896827 -306.352896827 Force two-norm initial, final = 0.471115 5.067e-11 Force max component initial, final = 0.401256 2.97602e-11 Final line search alpha, max atom move = 1 2.97602e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5831 | 0.5831 | 0.5831 | 0.0 | 85.18 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 3.03 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 2.92 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.05987 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 445442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445442 -306.37425 -306.37425 -131.64034 -87.220458 90.107475 -397.80803 -306.37425 0 445500 -306.37721 -306.37721 -7.2861969 -5.5950021 -7.3252063 -8.9383823 -306.37721 0 445600 -306.3773 -306.3773 -2.4963629 -2.9742107 -2.4053982 -2.1094797 -306.3773 0 445700 -306.3773 -306.3773 0.90211221 0.61321099 0.86682633 1.2262993 -306.3773 0 445800 -306.3773 -306.3773 -0.062664134 -0.064040258 -0.041618069 -0.082334075 -306.3773 0 445900 -306.37731 -306.37731 -0.033085367 -0.037800367 -0.018015404 -0.04344033 -306.37731 0 446000 -306.37731 -306.37731 -0.00025192097 0.0019509198 -0.011740508 0.0090338254 -306.37731 0 446100 -306.37731 -306.37731 0.0040413231 0.004683327 0.0032875079 0.0041531344 -306.37731 0 446199 -306.37731 -306.37731 -3.318659e-06 -1.1429953e-05 -1.2390681e-05 1.3864657e-05 -306.37731 0 Loop time of 0.62452 on 1 procs for 757 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 = -306.374249558 -306.37730502 -306.37730502 Force two-norm initial, final = 0.51671 4.05148e-07 Force max component initial, final = 0.471309 1.25196e-07 Final line search alpha, max atom move = 1 1.25196e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52081 | 0.52081 | 0.52081 | 0.0 | 83.39 Neigh | 0.031408 | 0.031408 | 0.031408 | 0.0 | 5.03 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 3.08 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.10 Other | | 0.0523 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 446199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446199 -306.40436 -306.40436 -137.80565 -40.684672 67.688381 -440.42066 -306.40436 0 446200 -306.40449 -306.40449 165.63137 205.9351 253.77435 37.184679 -306.40449 0 446300 -306.40777 -306.40777 -29.653023 -22.689998 -51.07507 -15.194001 -306.40777 0 446400 -306.40781 -306.40781 0.82195485 0.8087835 0.90056377 0.75651729 -306.40781 0 446500 -306.40781 -306.40781 -0.12903292 0.10509907 -0.41231772 -0.0798801 -306.40781 0 446600 -306.40781 -306.40781 0.013723886 0.089208798 -0.010130583 -0.037906558 -306.40781 0 446700 -306.40781 -306.40781 -0.025825786 -0.026994255 -0.024373421 -0.026109683 -306.40781 0 446800 -306.40781 -306.40781 0.027306574 0.056394759 0.017152447 0.0083725158 -306.40781 0 446900 -306.40781 -306.40781 0.00037069209 0.019495493 -0.019781882 0.0013984649 -306.40781 0 447000 -306.40781 -306.40781 2.9696752e-06 -5.2141936e-06 2.030492e-05 -6.181701e-06 -306.40781 0 447100 -306.40781 -306.40781 -7.2193964e-07 -7.1262534e-07 -8.1227927e-07 -6.4091431e-07 -306.40781 0 447186 -306.40781 -306.40781 -1.4089707e-08 -2.4780663e-08 -9.4578746e-09 -8.0305841e-09 -306.40781 0 Loop time of 0.798406 on 1 procs for 987 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.404362307 -306.40780895 -306.40780895 Force two-norm initial, final = 0.552398 3.34601e-11 Force max component initial, final = 0.521626 2.93384e-11 Final line search alpha, max atom move = 1 2.93384e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67072 | 0.67072 | 0.67072 | 0.0 | 84.01 Neigh | 0.035326 | 0.035326 | 0.035326 | 0.0 | 4.42 Comm | 0.023968 | 0.023968 | 0.023968 | 0.0 | 3.00 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.11 Other | | 0.06737 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 447186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447186 -306.43926 -306.43926 -146.47006 -21.041354 37.357824 -455.72664 -306.43926 0 447200 -306.44172 -306.44172 24.507306 -44.075068 46.452531 71.144454 -306.44172 0 447300 -306.44254 -306.44254 -46.295405 -31.475653 -65.60048 -41.810081 -306.44254 0 447400 -306.44264 -306.44264 0.19726917 0.50414941 -0.072320959 0.15997906 -306.44264 0 447500 -306.44264 -306.44264 0.92744767 0.92889271 1.7464013 0.10704903 -306.44264 0 447600 -306.44264 -306.44264 -0.35456011 -0.49202855 -0.26702549 -0.3046263 -306.44264 0 447700 -306.44264 -306.44264 -0.096244038 -0.20165074 -0.077596792 -0.0094845834 -306.44264 0 447800 -306.44264 -306.44264 -0.038098868 -0.037564246 -0.050644415 -0.026087942 -306.44264 0 447900 -306.44264 -306.44264 0.00075198564 0.0093877708 -0.0054081761 -0.0017236378 -306.44264 0 448000 -306.44264 -306.44264 0.0026913298 0.0025409357 0.002276192 0.0032568618 -306.44264 0 448100 -306.44264 -306.44264 -2.2102294e-06 5.271329e-06 6.1539567e-06 -1.8055974e-05 -306.44264 0 448200 -306.44264 -306.44264 2.4515238e-09 2.4277821e-08 4.1693555e-08 -5.8616804e-08 -306.44264 0 448300 -306.44264 -306.44264 -8.2514319e-09 3.8983328e-08 -1.359863e-08 -5.0138994e-08 -306.44264 0 448354 -306.44264 -306.44264 2.6235393e-09 1.9157592e-09 2.1756335e-09 3.7792254e-09 -306.44264 0 Loop time of 0.971481 on 1 procs for 1168 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.439259883 -306.442644825 -306.442644825 Force two-norm initial, final = 0.562845 6.30094e-12 Force max component initial, final = 0.539569 4.47595e-12 Final line search alpha, max atom move = 1 4.47595e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82568 | 0.82568 | 0.82568 | 0.0 | 84.99 Neigh | 0.031512 | 0.031512 | 0.031512 | 0.0 | 3.24 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 2.94 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.10 Other | | 0.08443 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 448354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448354 -306.47518 -306.47518 -146.09688 -15.027101 3.868863 -427.1324 -306.47518 0 448400 -306.47759 -306.47759 39.997899 96.747047 27.964212 -4.7175622 -306.47759 0 448500 -306.47785 -306.47785 -0.2131098 1.2643702 0.77314195 -2.6768416 -306.47785 0 448600 -306.47786 -306.47786 0.029046683 -0.26287688 0.36151194 -0.011495008 -306.47786 0 448700 -306.47786 -306.47786 -0.015493728 -0.018144587 -0.021397356 -0.006939241 -306.47786 0 448800 -306.47786 -306.47786 0.0020590752 0.0020549542 0.0023379962 0.001784275 -306.47786 0 448900 -306.47786 -306.47786 1.2646954e-06 7.9095683e-06 -2.2323831e-05 1.8208349e-05 -306.47786 0 449000 -306.47786 -306.47786 8.1407243e-08 -2.0310918e-07 7.7390753e-07 -3.2657662e-07 -306.47786 0 449100 -306.47786 -306.47786 2.6918057e-09 2.2295385e-09 2.3774512e-09 3.4684275e-09 -306.47786 0 449101 -306.47786 -306.47786 -2.4661284e-09 -2.8521389e-09 -4.4663922e-09 -7.9854151e-11 -306.47786 0 Loop time of 0.633898 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475183617 -306.47786112 -306.47786112 Force two-norm initial, final = 0.523336 7.83797e-12 Force max component initial, final = 0.505541 5.28388e-12 Final line search alpha, max atom move = 1 5.28388e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53196 | 0.53196 | 0.53196 | 0.0 | 83.92 Neigh | 0.027125 | 0.027125 | 0.027125 | 0.0 | 4.28 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.97 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.10 Other | | 0.05521 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 449101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449101 -306.50652 -306.50652 -128.30047 -15.110503 -26.246096 -343.54481 -306.50652 0 449200 -306.50798 -306.50798 -0.7972381 1.2726738 -5.8261908 2.1618027 -306.50798 0 449300 -306.50802 -306.50802 0.7313336 0.23077252 0.84867341 1.1145549 -306.50802 0 449400 -306.50802 -306.50802 0.59849633 1.0307152 0.3900517 0.37472212 -306.50802 0 449500 -306.50802 -306.50802 0.028803227 -0.045721554 0.062531325 0.069599911 -306.50802 0 449600 -306.50802 -306.50802 0.0016459624 -0.24160371 0.20318874 0.043352854 -306.50802 0 449688 -306.50802 -306.50802 6.2432689e-05 -0.00042894334 0.00040891474 0.00020732666 -306.50802 0 Loop time of 0.499049 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.506516913 -306.508022215 -306.508022215 Force two-norm initial, final = 0.420028 8.81813e-07 Force max component initial, final = 0.406483 5.07336e-07 Final line search alpha, max atom move = 1 5.07336e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41821 | 0.41821 | 0.41821 | 0.0 | 83.80 Neigh | 0.02165 | 0.02165 | 0.02165 | 0.0 | 4.34 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 3.07 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.10 Other | | 0.04329 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449688 -306.52739 -306.52739 -95.255364 -22.176525 -50.348729 -213.24084 -306.52739 0 449700 -306.52772 -306.52772 -14.444916 -15.491429 -8.0948154 -19.748503 -306.52772 0 449800 -306.52785 -306.52785 0.20267828 0.10902312 0.20653472 0.29247698 -306.52785 0 449900 -306.52785 -306.52785 0.25679991 0.22339098 0.22292352 0.32408524 -306.52785 0 450000 -306.52785 -306.52785 0.12163029 -0.00024125248 -0.0033319554 0.36846407 -306.52785 0 450100 -306.52785 -306.52785 0.14181884 0.57749363 0.029202191 -0.18123931 -306.52785 0 450200 -306.52785 -306.52785 0.014084218 0.03595115 0.013230636 -0.0069291331 -306.52785 0 450300 -306.52785 -306.52785 0.061777037 0.18428137 0.097338994 -0.096289257 -306.52785 0 450400 -306.52785 -306.52785 -0.23530973 -0.22459323 -0.24287207 -0.23846388 -306.52785 0 450480 -306.52785 -306.52785 0.0026583008 0.0016250665 0.0015127365 0.0048370994 -306.52785 0 Loop time of 0.659501 on 1 procs for 792 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.527391994 -306.527848751 -306.527848751 Force two-norm initial, final = 0.265563 1.08185e-05 Force max component initial, final = 0.252246 5.72243e-06 Final line search alpha, max atom move = 1 5.72243e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5654 | 0.5654 | 0.5654 | 0.0 | 85.73 Neigh | 0.014017 | 0.014017 | 0.014017 | 0.0 | 2.13 Comm | 0.019917 | 0.019917 | 0.019917 | 0.0 | 3.02 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.11 Other | | 0.05933 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 450480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450480 -306.53413 -306.53413 -56.357786 -34.908993 -71.114774 -63.04959 -306.53413 0 450500 -306.53416 -306.53416 -0.38854663 0.51329659 -1.6751278 -0.0038087199 -306.53416 0 450600 -306.53417 -306.53417 -1.0737922 -1.1528095 -0.01690924 -2.0516579 -306.53417 0 450700 -306.53417 -306.53417 -0.9553384 -0.19134644 -0.68509087 -1.9895779 -306.53417 0 450800 -306.53417 -306.53417 -0.53632359 -0.48499515 -0.060830777 -1.0631448 -306.53417 0 450900 -306.53417 -306.53417 0.087065989 -0.33402822 0.52186155 0.073364638 -306.53417 0 451000 -306.53417 -306.53417 -0.088118955 -0.080568602 -0.038543262 -0.145245 -306.53417 0 451100 -306.53417 -306.53417 -0.03918221 -0.016259861 -0.050990949 -0.050295821 -306.53417 0 451193 -306.53417 -306.53417 0.10195849 0.11036651 0.091782875 0.1037261 -306.53417 0 Loop time of 0.603593 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 = -306.534125686 -306.534174871 -306.534174871 Force two-norm initial, final = 0.121552 0.000222663 Force max component initial, final = 0.08411 0.000130524 Final line search alpha, max atom move = 1 0.000130524 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52577 | 0.52577 | 0.52577 | 0.0 | 87.11 Neigh | 0.004889 | 0.004889 | 0.004889 | 0.0 | 0.81 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 2.79 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.12 Other | | 0.05525 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 451193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451193 -306.52656 -306.52656 -18.565313 -47.078744 -89.587904 80.970707 -306.52656 0 451200 -306.52683 -306.52683 17.976307 15.449935 11.21668 27.262307 -306.52683 0 451300 -306.5269 -306.5269 -0.47396345 -0.39492105 -0.47158527 -0.55538403 -306.5269 0 451400 -306.5269 -306.5269 -0.016864754 -0.58758034 -0.20617504 0.74316112 -306.5269 0 451500 -306.5269 -306.5269 0.037292547 0.081129109 -0.10960291 0.14035144 -306.5269 0 451600 -306.5269 -306.5269 0.021736164 0.012725097 0.026510342 0.025973052 -306.5269 0 451655 -306.5269 -306.5269 0.016403645 0.0075563081 -0.0055656276 0.047220255 -306.5269 0 Loop time of 0.374624 on 1 procs for 462 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.526557293 -306.52690145 -306.52690145 Force two-norm initial, final = 0.167375 5.93078e-05 Force max component initial, final = 0.105951 5.58365e-05 Final line search alpha, max atom move = 1 5.58365e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32011 | 0.32011 | 0.32011 | 0.0 | 85.45 Neigh | 0.01039 | 0.01039 | 0.01039 | 0.0 | 2.77 Comm | 0.011057 | 0.011057 | 0.011057 | 0.0 | 2.95 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.03258 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 451655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451655 -306.50756 -306.50756 15.451735 -49.951017 -104.68309 200.98932 -306.50756 0 451700 -306.50857 -306.50857 3.3918065 3.3822181 3.4300661 3.3631354 -306.50857 0 451800 -306.5086 -306.5086 0.0069181985 -0.19205969 0.45705386 -0.24423958 -306.5086 0 451900 -306.5086 -306.5086 0.069063903 0.21856399 0.14714279 -0.15851508 -306.5086 0 452000 -306.5086 -306.5086 0.021979968 -0.038121685 0.088097786 0.015963803 -306.5086 0 452100 -306.5086 -306.5086 -0.039095591 -0.031540204 -0.045184427 -0.040562142 -306.5086 0 452200 -306.5086 -306.5086 0.058631514 0.065035399 0.040427404 0.070431741 -306.5086 0 452300 -306.5086 -306.5086 -0.019893974 -0.0066757476 -0.041241335 -0.01176484 -306.5086 0 452400 -306.5086 -306.5086 -6.4811973e-05 -0.00011723601 -0.00013268484 5.548493e-05 -306.5086 0 452500 -306.5086 -306.5086 -3.0343865e-09 8.3579149e-07 -1.0256249e-06 1.8073021e-07 -306.5086 0 452600 -306.5086 -306.5086 -7.5490336e-08 -5.4848465e-08 -9.3037864e-08 -7.8584679e-08 -306.5086 0 452681 -306.5086 -306.5086 -1.8802848e-08 -1.3249241e-08 -3.7266578e-08 -5.8927243e-09 -306.5086 0 Loop time of 0.858863 on 1 procs for 1026 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.507561494 -306.508602741 -306.508602741 Force two-norm initial, final = 0.296441 4.75848e-11 Force max component initial, final = 0.237699 4.40819e-11 Final line search alpha, max atom move = 1 4.40819e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74203 | 0.74203 | 0.74203 | 0.0 | 86.40 Neigh | 0.013042 | 0.013042 | 0.013042 | 0.0 | 1.52 Comm | 0.02455 | 0.02455 | 0.02455 | 0.0 | 2.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.11 Other | | 0.07813 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 452681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452681 -306.48148 -306.48148 54.712639 -18.235834 -112.9826 295.35635 -306.48148 0 452700 -306.48311 -306.48311 -12.509273 16.734365 19.476451 -73.738637 -306.48311 0 452800 -306.48327 -306.48327 -0.59249438 -0.93874516 -0.48052799 -0.35820998 -306.48327 0 452900 -306.48327 -306.48327 -1.5644116 -2.0558278 -2.3095784 -0.32782862 -306.48327 0 453000 -306.48327 -306.48327 -0.68710027 -1.096537 -0.87673089 -0.088032957 -306.48327 0 453100 -306.48328 -306.48328 -0.13000474 -0.12688229 -0.15373444 -0.10939748 -306.48328 0 453200 -306.48328 -306.48328 -0.015360942 -0.015555939 -0.019356767 -0.01117012 -306.48328 0 453300 -306.48328 -306.48328 -7.1457091e-05 -0.0001803783 -2.4959774e-05 -9.0331987e-06 -306.48328 0 453400 -306.48328 -306.48328 -1.0354193e-06 -1.866894e-05 2.0512105e-05 -4.9494237e-06 -306.48328 0 453442 -306.48328 -306.48328 -4.5490804e-06 -5.158589e-06 -3.8633969e-06 -4.6252552e-06 -306.48328 0 Loop time of 0.659789 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.481483779 -306.483275846 -306.483275846 Force two-norm initial, final = 0.401669 9.634e-09 Force max component initial, final = 0.349318 6.10208e-09 Final line search alpha, max atom move = 1 6.10208e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55015 | 0.55015 | 0.55015 | 0.0 | 83.38 Neigh | 0.031067 | 0.031067 | 0.031067 | 0.0 | 4.71 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 3.02 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.10 Other | | 0.05783 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 453442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453442 -306.4516 -306.4516 195.36882 68.30188 116.91878 400.88581 -306.4516 0 453500 -306.45342 -306.45342 18.375459 30.120143 5.3753619 19.630871 -306.45342 0 453600 -306.45356 -306.45356 -2.1017796 -1.654476 -2.8377912 -1.8130717 -306.45356 0 453700 -306.45356 -306.45356 -0.46455114 0.37983352 -0.61060581 -1.1628811 -306.45356 0 453800 -306.45356 -306.45356 -0.11122899 -0.13401406 -0.095931466 -0.10374143 -306.45356 0 453900 -306.45356 -306.45356 8.0408391e-06 0.00040709373 -0.00023631733 -0.00014665388 -306.45356 0 453943 -306.45356 -306.45356 -5.1367436e-06 -3.556561e-05 -0.00017994478 0.00020010016 -306.45356 0 Loop time of 0.439208 on 1 procs for 501 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.451601808 -306.45355792 -306.45355792 Force two-norm initial, final = 0.518236 3.31059e-07 Force max component initial, final = 0.474179 2.36666e-07 Final line search alpha, max atom move = 1 2.36666e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36433 | 0.36433 | 0.36433 | 0.0 | 82.95 Neigh | 0.023369 | 0.023369 | 0.023369 | 0.0 | 5.32 Comm | 0.013284 | 0.013284 | 0.013284 | 0.0 | 3.02 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.10 Other | | 0.03772 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 50 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453943 -306.42415 -306.42415 103.14229 54.443693 -109.68633 364.66953 -306.42415 0 454000 -306.42661 -306.42661 -2.4600649 -2.0962903 1.6693497 -6.953254 -306.42661 0 454100 -306.42667 -306.42667 -0.51866907 2.5501834 -9.7599884 5.6537977 -306.42667 0 454200 -306.42667 -306.42667 0.25118465 0.11174828 0.25886883 0.38293683 -306.42667 0 454300 -306.42667 -306.42667 -0.24282178 -0.26250284 -0.26523858 -0.20072393 -306.42667 0 454400 -306.42667 -306.42667 0.020032926 0.021994295 0.019770087 0.018334395 -306.42667 0 454500 -306.42667 -306.42667 -4.1954726e-06 6.8785134e-05 -2.0236467e-05 -6.1135085e-05 -306.42667 0 454600 -306.42667 -306.42667 -5.679853e-05 -6.9329141e-06 -2.108438e-05 -0.0001423783 -306.42667 0 454700 -306.42667 -306.42667 2.4059787e-08 6.6931235e-08 7.6450204e-08 -7.1202078e-08 -306.42667 0 454800 -306.42667 -306.42667 -1.757078e-09 2.9435353e-09 5.3443173e-09 -1.3559087e-08 -306.42667 0 454894 -306.42667 -306.42667 1.1169762e-10 -3.0248129e-09 -4.2154205e-10 3.7814478e-09 -306.42667 0 Loop time of 0.837373 on 1 procs for 951 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.424149549 -306.426669588 -306.426669588 Force two-norm initial, final = 0.486017 6.02448e-12 Force max component initial, final = 0.431468 4.47315e-12 Final line search alpha, max atom move = 1 4.47315e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71314 | 0.71314 | 0.71314 | 0.0 | 85.16 Neigh | 0.022609 | 0.022609 | 0.022609 | 0.0 | 2.70 Comm | 0.024637 | 0.024637 | 0.024637 | 0.0 | 2.94 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.11 Other | | 0.07593 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 454894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454894 -306.39819 -306.39819 138.22781 126.49 -105.6044 393.79783 -306.39819 0 454900 -306.40005 -306.40005 14.373589 27.87791 -4.9930385 20.235896 -306.40005 0 455000 -306.40077 -306.40077 -1.2175348 -3.3093506 0.38647962 -0.72973325 -306.40077 0 455100 -306.40078 -306.40078 1.0577625 1.037216 1.3879948 0.74807683 -306.40078 0 455200 -306.40078 -306.40078 0.042979285 0.036934623 0.059284696 0.032718536 -306.40078 0 455300 -306.40078 -306.40078 0.024411525 0.01595227 0.028865708 0.028416596 -306.40078 0 455400 -306.40078 -306.40078 -1.8780995e-06 -6.5640891e-05 1.3478613e-05 4.6527979e-05 -306.40078 0 455500 -306.40078 -306.40078 2.7251352e-06 6.6428177e-06 -3.2511599e-06 4.7837479e-06 -306.40078 0 455529 -306.40078 -306.40078 5.7095179e-07 1.7033629e-06 -3.3366858e-07 3.4316108e-07 -306.40078 0 Loop time of 0.556144 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.39819158 -306.400784161 -306.400784161 Force two-norm initial, final = 0.533143 3.00426e-09 Force max component initial, final = 0.466019 2.016e-09 Final line search alpha, max atom move = 1 2.016e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.461 | 0.461 | 0.461 | 0.0 | 82.89 Neigh | 0.029809 | 0.029809 | 0.029809 | 0.0 | 5.36 Comm | 0.016835 | 0.016835 | 0.016835 | 0.0 | 3.03 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.10 Other | | 0.04784 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455529 -306.37522 -306.37522 162.89424 183.31666 -93.898912 399.26496 -306.37522 0 455600 -306.37756 -306.37756 -39.891526 -18.592018 -61.799186 -39.283376 -306.37756 0 455700 -306.3776 -306.3776 0.25994919 0.093660731 0.1658603 0.52032655 -306.3776 0 455800 -306.3776 -306.3776 0.25523458 0.41828363 0.62046852 -0.27304839 -306.3776 0 455900 -306.3776 -306.3776 0.051813969 0.12448258 0.031996909 -0.0010375812 -306.3776 0 456000 -306.3776 -306.3776 -0.078607441 -0.091408473 -0.035608059 -0.10880579 -306.3776 0 456100 -306.3776 -306.3776 -0.18891862 -0.19810146 -0.17644646 -0.19220793 -306.3776 0 456200 -306.3776 -306.3776 -0.0079199407 -0.034590881 -0.00016969374 0.011000753 -306.3776 0 456300 -306.3776 -306.3776 0.13296868 0.092423751 0.15948111 0.1470012 -306.3776 0 456400 -306.3776 -306.3776 -0.00076824512 1.9122925e-05 -0.0013194008 -0.0010044575 -306.3776 0 456500 -306.3776 -306.3776 1.130118e-06 1.3058033e-06 8.0400355e-07 1.2805473e-06 -306.3776 0 456600 -306.3776 -306.3776 -2.5375197e-08 -1.2226804e-07 -2.9310759e-08 7.5453209e-08 -306.3776 0 456700 -306.3776 -306.3776 -1.3315527e-09 -1.0842337e-08 -1.3626061e-08 2.047374e-08 -306.3776 0 456743 -306.3776 -306.3776 -4.2946903e-09 -8.7436495e-09 -3.1176321e-10 -3.8286581e-09 -306.3776 0 Loop time of 1.02418 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.375217316 -306.377597672 -306.377597672 Force two-norm initial, final = 0.555154 1.13796e-11 Force max component initial, final = 0.472597 1.03505e-11 Final line search alpha, max atom move = 1 1.03505e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8902 | 0.8902 | 0.8902 | 0.0 | 86.92 Neigh | 0.011114 | 0.011114 | 0.011114 | 0.0 | 1.09 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 2.81 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.11 Other | | 0.09274 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 456743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456743 -306.35634 -306.35634 186.3879 232.23875 -72.207531 399.13248 -306.35634 0 456800 -306.35832 -306.35832 5.6442709 9.078489 -10.633913 18.488237 -306.35832 0 456900 -306.35841 -306.35841 1.32421 2.8218049 0.58960186 0.56122321 -306.35841 0 457000 -306.35841 -306.35841 -0.24784348 -0.043121862 -0.93113817 0.2307296 -306.35841 0 457100 -306.35841 -306.35841 -0.10389418 -0.45709495 1.0877376 -0.94232518 -306.35841 0 457173 -306.35841 -306.35841 -0.00032547309 0.00033199285 -0.00097740554 -0.00033100659 -306.35841 0 Loop time of 0.384465 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356341262 -306.358411793 -306.358411793 Force two-norm initial, final = 0.571244 1.14071e-05 Force max component initial, final = 0.472565 2.07512e-06 Final line search alpha, max atom move = 1 2.07512e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32267 | 0.32267 | 0.32267 | 0.0 | 83.93 Neigh | 0.016771 | 0.016771 | 0.016771 | 0.0 | 4.36 Comm | 0.011186 | 0.011186 | 0.011186 | 0.0 | 2.91 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.10 Other | | 0.03341 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 41 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 : 457173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457173 -306.34221 -306.34221 201.21095 260.17097 -48.988265 392.45014 -306.34221 0 457200 -306.34367 -306.34367 -89.864772 -126.84224 -95.741512 -47.010566 -306.34367 0 457300 -306.34391 -306.34391 -10.599071 -9.3731817 -11.007537 -11.416495 -306.34391 0 457400 -306.34391 -306.34391 0.18121728 0.23495341 0.16542386 0.14327455 -306.34391 0 457500 -306.34391 -306.34391 -0.078610826 -0.016202021 -0.034475355 -0.1851551 -306.34391 0 457600 -306.34391 -306.34391 -0.0042215313 -0.0040227684 -0.0061705365 -0.0024712891 -306.34391 0 457700 -306.34391 -306.34391 -9.021302e-06 -2.14754e-05 0.00010046981 -0.00010605831 -306.34391 0 457800 -306.34391 -306.34391 -1.4217293e-06 5.1463243e-07 -7.4003432e-07 -4.0397861e-06 -306.34391 0 457900 -306.34391 -306.34391 -3.2008164e-07 -4.866663e-07 -6.2475205e-07 1.5117342e-07 -306.34391 0 458000 -306.34391 -306.34391 5.7372405e-09 2.7210641e-09 6.9366428e-09 7.5540146e-09 -306.34391 0 458010 -306.34391 -306.34391 -1.6706851e-09 1.0718101e-08 -2.666035e-08 1.0930193e-08 -306.34391 0 Loop time of 0.749465 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.342210159 -306.34391251 -306.34391251 Force two-norm initial, final = 0.573122 3.7818e-11 Force max component initial, final = 0.464791 3.15934e-11 Final line search alpha, max atom move = 1 3.15934e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63236 | 0.63236 | 0.63236 | 0.0 | 84.37 Neigh | 0.029778 | 0.029778 | 0.029778 | 0.0 | 3.97 Comm | 0.02224 | 0.02224 | 0.02224 | 0.0 | 2.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.06417 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 458010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458010 -306.33264 -306.33264 190.47643 240.34322 -28.641167 359.72723 -306.33264 0 458100 -306.33381 -306.33381 -1.6667559 -7.5933127 1.7546394 0.83840545 -306.33381 0 458200 -306.33385 -306.33385 -1.5006436 -1.19019 -1.9426582 -1.3690825 -306.33385 0 458300 -306.33385 -306.33385 -0.93693847 -1.0638535 -0.70457122 -1.0423907 -306.33385 0 458400 -306.33385 -306.33385 -0.042131561 -0.036058354 -0.10380143 0.013465102 -306.33385 0 458487 -306.33385 -306.33385 0.00062091202 -0.0040720952 0.0004313428 0.0055034884 -306.33385 0 Loop time of 0.434274 on 1 procs for 477 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.3326381 -306.333851199 -306.333851199 Force two-norm initial, final = 0.521608 1.49012e-05 Force max component initial, final = 0.426173 6.51996e-06 Final line search alpha, max atom move = 1 6.51996e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36236 | 0.36236 | 0.36236 | 0.0 | 83.44 Neigh | 0.022253 | 0.022253 | 0.022253 | 0.0 | 5.12 Comm | 0.012712 | 0.012712 | 0.012712 | 0.0 | 2.93 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.10 Other | | 0.03644 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 458487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458487 -306.32658 -306.32658 151.13032 170.5233 -8.6021178 291.46978 -306.32658 0 458500 -306.32701 -306.32701 36.903995 32.568375 63.689845 14.453766 -306.32701 0 458600 -306.32724 -306.32724 9.8983296 18.559824 11.083985 0.051179032 -306.32724 0 458700 -306.32724 -306.32724 0.076033856 0.20987493 0.062132495 -0.04390586 -306.32724 0 458800 -306.32724 -306.32724 -0.0073524612 0.33990618 -0.36748045 0.0055168905 -306.32724 0 458872 -306.32724 -306.32724 -0.00039843406 -0.00029165407 -0.00017054931 -0.00073309882 -306.32724 0 Loop time of 0.358617 on 1 procs for 385 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.32657749 -306.327244431 -306.327244431 Force two-norm initial, final = 0.40463 3.1852e-06 Force max component initial, final = 0.345413 8.68751e-07 Final line search alpha, max atom move = 1 8.68751e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29153 | 0.29153 | 0.29153 | 0.0 | 81.29 Neigh | 0.026306 | 0.026306 | 0.026306 | 0.0 | 7.34 Comm | 0.010888 | 0.010888 | 0.010888 | 0.0 | 3.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.10 Other | | 0.02948 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 458872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458872 -306.32271 -306.32271 94.739473 69.432728 11.145113 203.64058 -306.32271 0 458900 -306.32291 -306.32291 7.9097694 8.5027939 7.3050732 7.9214412 -306.32291 0 459000 -306.32296 -306.32296 -0.37420996 0.035189403 -1.0823409 -0.07547837 -306.32296 0 459100 -306.32296 -306.32296 -0.20018386 -0.63354427 -0.0048972845 0.037889965 -306.32296 0 459200 -306.32296 -306.32296 -0.050848736 -0.045702486 -0.062161685 -0.044682035 -306.32296 0 459300 -306.32296 -306.32296 0.0012467034 0.0010069495 0.0012038686 0.0015292922 -306.32296 0 459400 -306.32296 -306.32296 5.5109186e-09 1.1324849e-08 2.7675731e-08 -2.2467824e-08 -306.32296 0 459500 -306.32296 -306.32296 -2.4518565e-09 2.3491553e-09 -2.7599573e-09 -6.9447676e-09 -306.32296 0 459553 -306.32296 -306.32296 9.2419986e-09 1.2569994e-08 -5.852103e-09 2.1008105e-08 -306.32296 0 Loop time of 0.586727 on 1 procs for 681 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.322708301 -306.322957594 -306.322957594 Force two-norm initial, final = 0.25696 3.13136e-11 Force max component initial, final = 0.241388 2.49008e-11 Final line search alpha, max atom move = 1 2.49008e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50637 | 0.50637 | 0.50637 | 0.0 | 86.30 Neigh | 0.012797 | 0.012797 | 0.012797 | 0.0 | 2.18 Comm | 0.01635 | 0.01635 | 0.01635 | 0.0 | 2.79 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.05047 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 459553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459553 -306.32028 -306.32028 36.807296 -35.715546 31.419665 114.71777 -306.32028 0 459600 -306.32035 -306.32035 -0.37604061 0.45849229 -1.1262115 -0.46040259 -306.32035 0 459700 -306.32036 -306.32036 -0.17874018 -0.55509072 0.013359818 0.005510352 -306.32036 0 459800 -306.32036 -306.32036 0.42943809 0.68495763 -0.085885799 0.68924245 -306.32036 0 459900 -306.32036 -306.32036 -0.37856293 -0.23902652 -0.38531875 -0.51134352 -306.32036 0 460000 -306.32036 -306.32036 -0.050309087 -0.086954278 -0.080730188 0.016757204 -306.32036 0 460100 -306.32036 -306.32036 0.00090210227 0.00097808336 0.00074437927 0.00098384417 -306.32036 0 460200 -306.32036 -306.32036 6.1365198e-06 1.0177422e-05 3.4872493e-06 4.7448878e-06 -306.32036 0 460300 -306.32036 -306.32036 -1.9100124e-09 -1.9203423e-09 -1.4523402e-07 1.4142433e-07 -306.32036 0 460400 -306.32036 -306.32036 -3.5092973e-08 -5.5415e-08 -7.4736976e-08 2.4873058e-08 -306.32036 0 460455 -306.32036 -306.32036 -1.402297e-09 -3.0595227e-09 -3.4641104e-09 2.3167422e-09 -306.32036 0 Loop time of 0.806304 on 1 procs for 902 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320279844 -306.320357931 -306.320357931 Force two-norm initial, final = 0.148842 7.42501e-12 Force max component initial, final = 0.136003 4.10702e-12 Final line search alpha, max atom move = 1 4.10702e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70145 | 0.70145 | 0.70145 | 0.0 | 87.00 Neigh | 0.010817 | 0.010817 | 0.010817 | 0.0 | 1.34 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 2.74 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.11 Other | | 0.07089 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 460455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460455 -306.31938 -306.31938 -13.863406 -124.37772 52.764377 30.023122 -306.31938 0 460500 -306.31953 -306.31953 4.9737353 7.44646 4.5906258 2.88412 -306.31953 0 460600 -306.31954 -306.31954 -0.016275456 0.088285052 -0.12593385 -0.011177572 -306.31954 0 460700 -306.31954 -306.31954 -0.036430776 -0.05609887 -0.044951218 -0.0082422392 -306.31954 0 460800 -306.31954 -306.31954 -0.0055138414 -0.0077381967 0.018078135 -0.026881462 -306.31954 0 460900 -306.31954 -306.31954 -5.3485251e-05 0.0019351213 -0.0023026503 0.00020707322 -306.31954 0 461000 -306.31954 -306.31954 -2.2512117e-05 -2.53285e-05 -2.119937e-05 -2.100848e-05 -306.31954 0 461100 -306.31954 -306.31954 -5.1880813e-08 1.127812e-06 -1.071968e-06 -2.1148645e-07 -306.31954 0 461200 -306.31954 -306.31954 -7.6294326e-08 -1.6113661e-07 -8.8721525e-08 2.0975158e-08 -306.31954 0 461279 -306.31954 -306.31954 7.2547243e-09 5.0007074e-09 1.4359486e-08 2.4039797e-09 -306.31954 0 Loop time of 0.689605 on 1 procs for 824 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.31938495 -306.319535749 -306.319535749 Force two-norm initial, final = 0.170292 2.61489e-11 Force max component initial, final = 0.147463 1.70224e-11 Final line search alpha, max atom move = 1 1.70224e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60451 | 0.60451 | 0.60451 | 0.0 | 87.66 Neigh | 0.0057566 | 0.0057566 | 0.0057566 | 0.0 | 0.83 Comm | 0.019034 | 0.019034 | 0.019034 | 0.0 | 2.76 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.10 Other | | 0.0595 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 461279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461279 -306.32087 -306.32087 -53.353679 -182.98193 73.753634 -50.832744 -306.32087 0 461300 -306.32127 -306.32127 -5.6750241 -4.8398876 -6.7735602 -5.4116246 -306.32127 0 461400 -306.32129 -306.32129 -0.1309725 -0.3880566 -0.054443061 0.049582157 -306.32129 0 461500 -306.32129 -306.32129 0.27954233 0.5469504 0.10180176 0.18987482 -306.32129 0 461600 -306.32129 -306.32129 0.25813109 0.087186627 0.18382749 0.50337916 -306.32129 0 461700 -306.32129 -306.32129 0.11264058 0.10577177 0.14499538 0.087154598 -306.32129 0 461760 -306.32129 -306.32129 0.022632566 -0.0089708115 0.031786094 0.045082414 -306.32129 0 Loop time of 0.423827 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320870346 -306.321292427 -306.321292427 Force two-norm initial, final = 0.251701 6.68416e-05 Force max component initial, final = 0.216937 5.34432e-05 Final line search alpha, max atom move = 1 5.34432e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37197 | 0.37197 | 0.37197 | 0.0 | 87.77 Neigh | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 0.52 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 2.83 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.10 Other | | 0.03714 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 461760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461760 -306.32608 -306.32608 -82.096018 -207.953 91.558403 -129.89346 -306.32608 0 461800 -306.32689 -306.32689 -6.7426226 2.9318099 -11.31068 -11.848998 -306.32689 0 461900 -306.32693 -306.32693 0.74365013 1.3180476 1.9480784 -1.0351757 -306.32693 0 462000 -306.32693 -306.32693 1.1229883 0.44427022 1.1310349 1.7936598 -306.32693 0 462100 -306.32693 -306.32693 0.25379106 0.44487517 0.29211897 0.024379031 -306.32693 0 462200 -306.32693 -306.32693 -0.00070388835 -0.0046302078 0.00051576651 0.0020027762 -306.32693 0 462300 -306.32693 -306.32693 5.1356581e-05 -0.0001973378 0.0021197124 -0.0017683049 -306.32693 0 462400 -306.32693 -306.32693 8.5249746e-06 9.3532479e-06 3.5109716e-06 1.2710704e-05 -306.32693 0 462481 -306.32693 -306.32693 7.9722917e-11 -6.0495259e-07 1.9067351e-07 4.1451825e-07 -306.32693 0 Loop time of 0.619931 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.326080681 -306.326930048 -306.326930048 Force two-norm initial, final = 0.324055 2.79318e-09 Force max component initial, final = 0.246514 7.17208e-10 Final line search alpha, max atom move = 1 7.17208e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53595 | 0.53595 | 0.53595 | 0.0 | 86.45 Neigh | 0.012589 | 0.012589 | 0.012589 | 0.0 | 2.03 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 2.89 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.05273 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 462481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462481 -306.33622 -306.33622 -101.10883 -202.98084 106.49368 -206.83934 -306.33622 0 462500 -306.33749 -306.33749 27.367874 34.912162 15.865122 31.326338 -306.33749 0 462600 -306.3376 -306.3376 2.5857039 2.8092415 2.4314767 2.5163935 -306.3376 0 462700 -306.33761 -306.33761 0.15053781 0.17486596 0.10635377 0.17039371 -306.33761 0 462800 -306.33761 -306.33761 0.072830501 0.050650959 0.10747439 0.060366158 -306.33761 0 462900 -306.33761 -306.33761 -0.0076979884 0.018336485 -0.014219235 -0.027211215 -306.33761 0 462944 -306.33761 -306.33761 0.00069015693 -0.001268567 0.002392618 0.00094641983 -306.33761 0 Loop time of 0.400008 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.336220936 -306.337610517 -306.337610517 Force two-norm initial, final = 0.382947 8.66083e-06 Force max component initial, final = 0.24515 2.83434e-06 Final line search alpha, max atom move = 1 2.83434e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33493 | 0.33493 | 0.33493 | 0.0 | 83.73 Neigh | 0.019169 | 0.019169 | 0.019169 | 0.0 | 4.79 Comm | 0.0121 | 0.0121 | 0.0121 | 0.0 | 3.02 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.10 Other | | 0.03332 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 462944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462944 -306.35184 -306.35184 -111.21319 -171.29113 115.50158 -277.85003 -306.35184 0 463000 -306.35374 -306.35374 -17.985845 -3.8678845 -30.267388 -19.822263 -306.35374 0 463100 -306.35381 -306.35381 1.3508578 -0.6435093 2.2035706 2.4925121 -306.35381 0 463200 -306.35381 -306.35381 0.95270887 0.23642184 0.30698744 2.3147173 -306.35381 0 463300 -306.35381 -306.35381 1.0453646 0.97428491 1.0613036 1.1005053 -306.35381 0 463400 -306.35382 -306.35382 0.81730186 1.0772989 1.1868117 0.18779496 -306.35382 0 463500 -306.35382 -306.35382 0.73714173 -0.43002278 1.315866 1.325582 -306.35382 0 463600 -306.35382 -306.35382 0.55300985 0.30568298 -0.038599179 1.3919457 -306.35382 0 463700 -306.35382 -306.35382 0.067637328 0.021551922 0.060987201 0.12037286 -306.35382 0 463800 -306.35382 -306.35382 0.21350458 0.23536602 0.082563976 0.32258375 -306.35382 0 463900 -306.35382 -306.35382 0.014164488 0.024371979 0.0054857534 0.012635732 -306.35382 0 464000 -306.35382 -306.35382 -0.011020867 0.00068910157 -0.0072977951 -0.026453908 -306.35382 0 464100 -306.35382 -306.35382 -3.3017281e-06 -1.6667893e-06 -7.22195e-06 -1.016445e-06 -306.35382 0 464189 -306.35382 -306.35382 4.8041083e-07 -8.7256448e-07 -8.3871546e-07 3.1525124e-06 -306.35382 0 Loop time of 1.10783 on 1 procs for 1245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.351841604 -306.353816313 -306.353816313 Force two-norm initial, final = 0.429717 4.2795e-09 Force max component initial, final = 0.329238 3.73596e-09 Final line search alpha, max atom move = 1 3.73596e-09 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94651 | 0.94651 | 0.94651 | 0.0 | 85.44 Neigh | 0.031779 | 0.031779 | 0.031779 | 0.0 | 2.87 Comm | 0.03169 | 0.03169 | 0.03169 | 0.0 | 2.86 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.10 Other | | 0.09646 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 464189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464189 -306.37315 -306.37315 -111.413 -113.77686 115.45329 -335.91545 -306.37315 0 464200 -306.37499 -306.37499 118.03269 47.510511 167.78381 138.80376 -306.37499 0 464300 -306.37561 -306.37561 10.16102 10.913233 -3.7482136 23.318041 -306.37561 0 464400 -306.37562 -306.37562 0.42407987 0.30112497 0.58567521 0.38543941 -306.37562 0 464500 -306.37563 -306.37563 0.39088693 -0.079260592 0.58903413 0.66288726 -306.37563 0 464600 -306.37563 -306.37563 0.067254832 -0.099556576 0.82552638 -0.5242053 -306.37563 0 464700 -306.37563 -306.37563 -0.2867909 -0.44105285 -0.18201963 -0.23730022 -306.37563 0 464800 -306.37563 -306.37563 -0.019280261 -0.04007174 -0.05667612 0.038907077 -306.37563 0 464900 -306.37563 -306.37563 -0.00023564324 0.0061096638 -0.00068757187 -0.0061290216 -306.37563 0 465000 -306.37563 -306.37563 4.2562028e-05 4.71036e-05 4.1892209e-05 3.8690275e-05 -306.37563 0 465100 -306.37563 -306.37563 1.0435005e-07 9.6282476e-08 1.0305902e-07 1.1370865e-07 -306.37563 0 465190 -306.37563 -306.37563 -3.0554879e-10 -2.8064954e-10 -1.9514903e-09 1.3154935e-09 -306.37563 0 Loop time of 0.822575 on 1 procs for 1001 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.373148631 -306.375625919 -306.375625919 Force two-norm initial, final = 0.462518 6.79579e-12 Force max component initial, final = 0.397936 2.3104e-12 Final line search alpha, max atom move = 1 2.3104e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71179 | 0.71179 | 0.71179 | 0.0 | 86.53 Neigh | 0.016352 | 0.016352 | 0.016352 | 0.0 | 1.99 Comm | 0.023095 | 0.023095 | 0.023095 | 0.0 | 2.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.11 Other | | 0.07028 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 465190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465190 -306.39981 -306.39981 -106.02055 -48.320194 104.0875 -373.82894 -306.39981 0 465200 -306.4016 -306.4016 161.33009 3.341522 389.55073 91.098032 -306.4016 0 465300 -306.4025 -306.4025 0.76849125 4.3082567 0.99885306 -3.0016361 -306.4025 0 465400 -306.40254 -306.40254 -0.18154448 -1.2448364 1.1050622 -0.40485922 -306.40254 0 465500 -306.40254 -306.40254 0.17119256 -0.16055341 0.4654106 0.20872051 -306.40254 0 465600 -306.40254 -306.40254 -0.011462051 -0.0088749163 -0.012241879 -0.013269357 -306.40254 0 465700 -306.40254 -306.40254 0.0003773039 0.00032631963 0.00034832482 0.00045726725 -306.40254 0 465800 -306.40254 -306.40254 9.1625909e-07 1.542199e-05 -2.7979237e-06 -9.8752892e-06 -306.40254 0 465846 -306.40254 -306.40254 2.3877232e-08 -1.7698064e-06 -4.1789003e-06 6.0203384e-06 -306.40254 0 Loop time of 0.604817 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 = -306.399808748 -306.402543501 -306.402543501 Force two-norm initial, final = 0.483324 9.14e-09 Force max component initial, final = 0.44272 7.13188e-09 Final line search alpha, max atom move = 1 7.13188e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49931 | 0.49931 | 0.49931 | 0.0 | 82.56 Neigh | 0.035331 | 0.035331 | 0.035331 | 0.0 | 5.84 Comm | 0.018022 | 0.018022 | 0.018022 | 0.0 | 2.98 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.11 Other | | 0.05139 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 465846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465846 -306.43015 -306.43015 -102.24283 -5.3441067 82.222586 -383.60697 -306.43015 0 465900 -306.43261 -306.43261 -6.7205325 18.894541 -21.273889 -17.78225 -306.43261 0 466000 -306.43273 -306.43273 -0.4132358 -0.27920643 -0.55514377 -0.40535721 -306.43273 0 466100 -306.43274 -306.43274 0.40928688 1.1164998 -0.028458004 0.1398189 -306.43274 0 466200 -306.43274 -306.43274 -0.31130601 -0.036392607 0.04886846 -0.94639388 -306.43274 0 466300 -306.43274 -306.43274 0.0024364214 0.027147142 0.040379275 -0.060217153 -306.43274 0 466400 -306.43274 -306.43274 0.017624262 0.011669993 0.0095041718 0.03169862 -306.43274 0 466500 -306.43274 -306.43274 0.013281573 0.033484496 0.0074993924 -0.001139168 -306.43274 0 466600 -306.43274 -306.43274 0.012238889 0.01242298 0.011541613 0.012752073 -306.43274 0 466700 -306.43274 -306.43274 3.0204818e-08 -1.4738313e-07 -4.672425e-08 2.8472183e-07 -306.43274 0 466800 -306.43274 -306.43274 -3.7920506e-09 -9.1668518e-09 9.2489585e-09 -1.1458258e-08 -306.43274 0 466834 -306.43274 -306.43274 -2.5096436e-09 -5.2272928e-09 -9.4204094e-10 -1.3595971e-09 -306.43274 0 Loop time of 0.894786 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.430150628 -306.432735464 -306.432735464 Force two-norm initial, final = 0.482578 7.52295e-12 Force max component initial, final = 0.454165 6.18644e-12 Final line search alpha, max atom move = 1 6.18644e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76622 | 0.76622 | 0.76622 | 0.0 | 85.63 Neigh | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.50 Comm | 0.026353 | 0.026353 | 0.026353 | 0.0 | 2.95 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.07872 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 466834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466834 -306.46053 -306.46053 -96.229644 11.270384 53.38703 -353.34635 -306.46053 0 466900 -306.46234 -306.46234 -34.458753 -30.653129 -39.221519 -33.501611 -306.46234 0 467000 -306.46246 -306.46246 6.1880974 7.964187 4.3821094 6.217996 -306.46246 0 467100 -306.46246 -306.46246 0.80516298 1.3600824 0.21659341 0.8388131 -306.46246 0 467200 -306.46246 -306.46246 0.022286188 0.14582303 0.083204558 -0.16216902 -306.46246 0 467300 -306.46246 -306.46246 0.034292317 0.038433088 0.0333916 0.031052263 -306.46246 0 467400 -306.46246 -306.46246 0.00030431655 0.00026798021 0.00032876785 0.00031620161 -306.46246 0 467500 -306.46246 -306.46246 9.2930041e-08 -1.0250254e-08 6.5510529e-07 -3.6606492e-07 -306.46246 0 467585 -306.46246 -306.46246 5.4442669e-08 6.5210371e-08 4.328141e-08 5.4836224e-08 -306.46246 0 Loop time of 0.667542 on 1 procs for 751 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.460530331 -306.462464492 -306.462464492 Force two-norm initial, final = 0.437397 1.17245e-10 Force max component initial, final = 0.418219 7.71534e-11 Final line search alpha, max atom move = 1 7.71534e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56667 | 0.56667 | 0.56667 | 0.0 | 84.89 Neigh | 0.022869 | 0.022869 | 0.022869 | 0.0 | 3.43 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 2.96 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.10 Other | | 0.05742 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 467585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467585 -306.48587 -306.48587 -79.437293 16.030921 21.946473 -276.28927 -306.48587 0 467600 -306.48658 -306.48658 13.449417 -54.353723 115.11279 -20.410822 -306.48658 0 467700 -306.48684 -306.48684 -0.83091847 12.277356 -3.2662083 -11.503903 -306.48684 0 467800 -306.48686 -306.48686 -0.37041174 -0.22890552 -0.002125756 -0.88020395 -306.48686 0 467900 -306.48686 -306.48686 -0.070668073 -0.10125409 0.096717047 -0.20746717 -306.48686 0 468000 -306.48686 -306.48686 -0.012686226 0.054750005 -0.10893297 0.016124288 -306.48686 0 468100 -306.48686 -306.48686 0.0077023058 0.01888182 -0.0074093491 0.011634447 -306.48686 0 468200 -306.48686 -306.48686 5.2512667e-06 0.0001421098 -0.00040942303 0.00028306704 -306.48686 0 468300 -306.48686 -306.48686 7.6201588e-07 -2.066614e-05 1.6908221e-06 2.1261365e-05 -306.48686 0 468400 -306.48686 -306.48686 -2.9003474e-09 -7.4577971e-08 9.425827e-11 6.578267e-08 -306.48686 0 468426 -306.48686 -306.48686 -4.0371078e-08 -4.7588458e-08 -3.2965722e-08 -4.0559054e-08 -306.48686 0 Loop time of 0.72271 on 1 procs for 841 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.485873976 -306.486856124 -306.486856124 Force two-norm initial, final = 0.337121 8.89066e-11 Force max component initial, final = 0.326934 5.6294e-11 Final line search alpha, max atom move = 1 5.6294e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6134 | 0.6134 | 0.6134 | 0.0 | 84.87 Neigh | 0.026874 | 0.026874 | 0.026874 | 0.0 | 3.72 Comm | 0.020311 | 0.020311 | 0.020311 | 0.0 | 2.81 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.10 Other | | 0.06123 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 468426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468426 -306.50127 -306.50127 -52.373472 10.345397 -7.8405133 -159.6253 -306.50127 0 468500 -306.50149 -306.50149 4.2801926 2.5920276 5.6867242 4.561826 -306.50149 0 468600 -306.5015 -306.5015 0.9670488 0.93085628 0.78441635 1.1858738 -306.5015 0 468700 -306.5015 -306.5015 -0.29869214 -0.34178485 -0.2444777 -0.30981388 -306.5015 0 468800 -306.5015 -306.5015 -0.00018049548 -0.0022377904 0.0023451774 -0.00064887337 -306.5015 0 468883 -306.5015 -306.5015 8.3228422e-08 7.1182356e-06 -6.9601316e-06 9.1581315e-08 -306.5015 0 Loop time of 0.391496 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.501267797 -306.501495574 -306.501495574 Force two-norm initial, final = 0.191988 1.97086e-08 Force max component initial, final = 0.188851 8.41995e-09 Final line search alpha, max atom move = 1 8.41995e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33289 | 0.33289 | 0.33289 | 0.0 | 85.03 Neigh | 0.013409 | 0.013409 | 0.013409 | 0.0 | 3.43 Comm | 0.011595 | 0.011595 | 0.011595 | 0.0 | 2.96 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.10 Other | | 0.03315 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 468883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468883 -306.50392 -306.50392 -20.105393 -3.3442444 -33.938912 -23.033022 -306.50392 0 468900 -306.504 -306.504 0.085480444 -0.20157057 -0.42999398 0.88800589 -306.504 0 469000 -306.504 -306.504 0.12009646 0.20000792 -0.094691606 0.25497308 -306.504 0 469100 -306.504 -306.504 -0.10212851 -0.5183138 0.22064356 -0.0087152896 -306.504 0 469200 -306.504 -306.504 -0.048214629 -0.22262618 0.069065448 0.00891684 -306.504 0 469300 -306.504 -306.504 0.0034893802 0.0010583804 0.0044025924 0.0050071679 -306.504 0 469323 -306.504 -306.504 -0.049933524 -0.031510807 -0.049875772 -0.068413993 -306.504 0 Loop time of 0.376655 on 1 procs for 440 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 = -306.503917839 -306.504002086 -306.504002086 Force two-norm initial, final = 0.0602701 0.000107143 Force max component initial, final = 0.0401488 8.09313e-05 Final line search alpha, max atom move = 1 8.09313e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32784 | 0.32784 | 0.32784 | 0.0 | 87.04 Neigh | 0.0046196 | 0.0046196 | 0.0046196 | 0.0 | 1.23 Comm | 0.010815 | 0.010815 | 0.010815 | 0.0 | 2.87 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.10 Other | | 0.03292 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469323 -306.49417 -306.49417 9.7505235 -20.095422 -57.571359 106.91835 -306.49417 0 469400 -306.49473 -306.49473 -2.2918639 -4.3385193 -4.9227165 2.385644 -306.49473 0 469500 -306.49473 -306.49473 0.15036285 0.032425897 0.19812887 0.2205338 -306.49473 0 469600 -306.49473 -306.49473 -0.0084878005 -0.012253715 -0.020802249 0.0075925627 -306.49473 0 469700 -306.49473 -306.49473 -0.00027183461 -0.00030302401 -0.00025105402 -0.00026142581 -306.49473 0 469800 -306.49473 -306.49473 2.5992773e-08 1.4131229e-07 -1.283142e-07 6.4980226e-08 -306.49473 0 469900 -306.49473 -306.49473 3.2230815e-08 2.8255769e-08 3.3228992e-08 3.5207685e-08 -306.49473 0 469942 -306.49473 -306.49473 5.058211e-09 7.8090042e-09 1.1899007e-09 6.1757282e-09 -306.49473 0 Loop time of 0.538045 on 1 procs for 619 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.494172182 -306.494733612 -306.494733612 Force two-norm initial, final = 0.168408 1.44842e-11 Force max component initial, final = 0.126479 9.23852e-12 Final line search alpha, max atom move = 1 9.23852e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.466 | 0.466 | 0.466 | 0.0 | 86.61 Neigh | 0.0090427 | 0.0090427 | 0.0090427 | 0.0 | 1.68 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 2.79 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.11 Other | | 0.04729 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 469942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469942 -306.47496 -306.47496 33.233964 -32.778116 -78.903225 211.38323 -306.47496 0 470000 -306.47626 -306.47626 22.557181 14.28569 26.276484 27.109369 -306.47626 0 470100 -306.47628 -306.47628 -0.15230173 -0.10386981 -0.19396265 -0.15907272 -306.47628 0 470200 -306.47628 -306.47628 -0.078904333 0.43714829 0.17801672 -0.85187801 -306.47628 0 470300 -306.47628 -306.47628 0.14747648 0.22956914 0.11258053 0.10027977 -306.47628 0 470400 -306.47628 -306.47628 0.018929115 0.014620997 0.046397004 -0.0042306551 -306.47628 0 470500 -306.47628 -306.47628 0.0024132885 0.0020287528 0.0025830417 0.002628071 -306.47628 0 470600 -306.47628 -306.47628 3.7057986e-05 1.4007228e-05 -1.7448911e-06 9.8911621e-05 -306.47628 0 470700 -306.47628 -306.47628 4.9628677e-07 2.0182105e-06 -1.0135316e-06 4.8418143e-07 -306.47628 0 470800 -306.47628 -306.47628 -1.8659163e-07 -1.706221e-07 -1.8483313e-07 -2.0431967e-07 -306.47628 0 470900 -306.47628 -306.47628 1.1404497e-09 1.6451182e-09 6.5171554e-10 1.1245154e-09 -306.47628 0 470919 -306.47628 -306.47628 2.9379546e-10 -1.2390457e-09 9.913293e-10 1.1291027e-09 -306.47628 0 Loop time of 0.849048 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.474962492 -306.476284328 -306.476284328 Force two-norm initial, final = 0.297708 2.90625e-12 Force max component initial, final = 0.250067 1.46605e-12 Final line search alpha, max atom move = 1 1.46605e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73527 | 0.73527 | 0.73527 | 0.0 | 86.60 Neigh | 0.014242 | 0.014242 | 0.014242 | 0.0 | 1.68 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 2.80 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07467 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 470919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470919 -306.45032 -306.45032 53.965753 -27.9422 -95.949311 285.78877 -306.45032 0 471000 -306.45228 -306.45228 -2.5094324 -16.032671 16.910733 -8.406359 -306.45228 0 471100 -306.45232 -306.45232 -0.12811274 -0.92138247 -1.4633866 2.0004309 -306.45232 0 471200 -306.45232 -306.45232 0.16498868 0.23539497 0.088716003 0.17085506 -306.45232 0 471300 -306.45232 -306.45232 0.014693999 -0.18796848 0.092476573 0.1395739 -306.45232 0 471400 -306.45232 -306.45232 -0.0049601366 -0.0058124209 -0.0042505517 -0.0048174371 -306.45232 0 471500 -306.45232 -306.45232 -0.00030154162 -0.00027671316 -0.00035364863 -0.00027426305 -306.45232 0 471600 -306.45232 -306.45232 -1.8448091e-06 -2.1988608e-06 -1.8655878e-06 -1.4699786e-06 -306.45232 0 471628 -306.45232 -306.45232 2.1915061e-07 2.4049549e-07 2.3337923e-07 1.8357712e-07 -306.45232 0 Loop time of 0.601223 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.450321275 -306.452324075 -306.452324075 Force two-norm initial, final = 0.389931 5.35485e-10 Force max component initial, final = 0.33812 2.84592e-10 Final line search alpha, max atom move = 1 2.84592e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51908 | 0.51908 | 0.51908 | 0.0 | 86.34 Neigh | 0.012444 | 0.012444 | 0.012444 | 0.0 | 2.07 Comm | 0.016978 | 0.016978 | 0.016978 | 0.0 | 2.82 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.10 Other | | 0.052 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 471628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471628 -306.42388 -306.42388 85.178862 20.356354 -105.61042 340.79065 -306.42388 0 471700 -306.42629 -306.42629 -0.45024632 1.5087246 -2.731925 -0.12753858 -306.42629 0 471800 -306.42633 -306.42633 2.6436209 5.212026 1.2081113 1.5107255 -306.42633 0 471900 -306.42633 -306.42633 -0.25018469 -0.35763983 -0.030577299 -0.36233693 -306.42633 0 472000 -306.42633 -306.42633 -0.030645829 -0.27768041 -0.071638964 0.25738189 -306.42633 0 472100 -306.42633 -306.42633 0.013585161 -0.029948515 0.025111662 0.045592336 -306.42633 0 472200 -306.42633 -306.42633 0.00029608932 0.00030277323 0.00024691064 0.00033858408 -306.42633 0 472300 -306.42633 -306.42633 1.5136301e-05 3.3815649e-05 9.4475787e-06 2.1456747e-06 -306.42633 0 472400 -306.42633 -306.42633 -6.4494235e-10 6.7676597e-08 -5.6103265e-09 -6.4001097e-08 -306.42633 0 472500 -306.42633 -306.42633 4.4168117e-10 3.8787099e-09 -3.3131174e-09 7.5945102e-10 -306.42633 0 472533 -306.42633 -306.42633 6.1631323e-10 8.5695342e-10 -1.4545239e-09 2.4465102e-09 -306.42633 0 Loop time of 0.80445 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.423875122 -306.426333602 -306.426333602 Force two-norm initial, final = 0.455614 5.3391e-12 Force max component initial, final = 0.403244 2.89421e-12 Final line search alpha, max atom move = 1 2.89421e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6778 | 0.6778 | 0.6778 | 0.0 | 84.26 Neigh | 0.032723 | 0.032723 | 0.032723 | 0.0 | 4.07 Comm | 0.023557 | 0.023557 | 0.023557 | 0.0 | 2.93 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Other | | 0.06938 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 472533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472533 -306.39826 -306.39826 120.34758 91.090494 -107.09206 377.04431 -306.39826 0 472600 -306.40083 -306.40083 -9.4442379 -12.632686 -8.5557747 -7.144253 -306.40083 0 472700 -306.40087 -306.40087 0.39783731 1.3653491 -0.51058695 0.33874974 -306.40087 0 472800 -306.40087 -306.40087 0.015371366 -0.014724027 0.038242867 0.022595257 -306.40087 0 472900 -306.40087 -306.40087 0.018661756 0.018482226 0.018946372 0.01855667 -306.40087 0 473000 -306.40087 -306.40087 -4.6856635e-05 0.00016934791 0.00010704138 -0.0004169592 -306.40087 0 473100 -306.40087 -306.40087 7.8994234e-05 7.1592792e-05 7.1970026e-05 9.3419883e-05 -306.40087 0 473200 -306.40087 -306.40087 -2.6895828e-05 -5.0015592e-05 -3.7130719e-05 6.4588249e-06 -306.40087 0 473259 -306.40087 -306.40087 -6.3285096e-08 2.8346557e-07 4.2430234e-07 -8.9762319e-07 -306.40087 0 Loop time of 0.655885 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 = -306.398256101 -306.400874667 -306.400874667 Force two-norm initial, final = 0.506697 3.17834e-09 Force max component initial, final = 0.446217 1.06211e-09 Final line search alpha, max atom move = 1 1.06211e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55359 | 0.55359 | 0.55359 | 0.0 | 84.40 Neigh | 0.025112 | 0.025112 | 0.025112 | 0.0 | 3.83 Comm | 0.019544 | 0.019544 | 0.019544 | 0.0 | 2.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.10 Other | | 0.05683 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 473259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473259 -306.37518 -306.37518 147.26747 153.28936 -100.86967 389.38272 -306.37518 0 473300 -306.37753 -306.37753 5.8944493 1.8033976 0.23124871 15.648702 -306.37753 0 473400 -306.37765 -306.37765 0.22098753 0.71976966 -0.32268839 0.26588133 -306.37765 0 473500 -306.37766 -306.37766 0.69731701 0.66973581 0.84567371 0.57654151 -306.37766 0 473600 -306.37766 -306.37766 0.011079797 0.050960585 -0.020881263 0.0031600701 -306.37766 0 473700 -306.37766 -306.37766 0.0031072485 0.013449471 0.0006387693 -0.0047664949 -306.37766 0 473800 -306.37766 -306.37766 0.00020500811 0.00049363341 -9.9716835e-05 0.00022110774 -306.37766 0 473900 -306.37766 -306.37766 9.3452525e-06 9.4377933e-06 7.5872696e-06 1.1010695e-05 -306.37766 0 474000 -306.37766 -306.37766 -9.9140681e-08 -1.4559707e-07 3.0566014e-07 -4.5748511e-07 -306.37766 0 474100 -306.37766 -306.37766 1.0634387e-08 9.7214048e-09 1.2562499e-08 9.6192561e-09 -306.37766 0 474197 -306.37766 -306.37766 1.4276206e-10 -2.7247042e-09 -3.4766899e-10 3.5006593e-09 -306.37766 0 Loop time of 0.828901 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.375184213 -306.377655325 -306.377655325 Force two-norm initial, final = 0.53561 6.78007e-12 Force max component initial, final = 0.460918 4.14327e-12 Final line search alpha, max atom move = 1 4.14327e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70176 | 0.70176 | 0.70176 | 0.0 | 84.66 Neigh | 0.030808 | 0.030808 | 0.030808 | 0.0 | 3.72 Comm | 0.024692 | 0.024692 | 0.024692 | 0.0 | 2.98 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.10 Other | | 0.07065 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 474197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474197 -306.35575 -306.35575 169.01524 201.64406 -84.199917 389.60159 -306.35575 0 474200 -306.35596 -306.35596 156.46666 154.5634 134.74509 180.09149 -306.35596 0 474300 -306.35791 -306.35791 3.2047126 2.6612124 3.2990844 3.653841 -306.35791 0 474400 -306.35791 -306.35791 1.1636159 0.93991834 2.2387856 0.31214376 -306.35791 0 474500 -306.35791 -306.35791 0.89259118 2.0254075 0.17014257 0.48222343 -306.35791 0 474600 -306.35791 -306.35791 0.0019250781 0.0034665552 -0.020270955 0.022579635 -306.35791 0 474700 -306.35791 -306.35791 0.0032789482 -0.00027605058 0.0024555498 0.0076573455 -306.35791 0 474722 -306.35791 -306.35791 0.001296524 -0.0025056461 0.00023540334 0.0061598148 -306.35791 0 Loop time of 0.481843 on 1 procs for 525 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.355749165 -306.357914081 -306.357914081 Force two-norm initial, final = 0.549507 8.19966e-06 Force max component initial, final = 0.461291 7.29274e-06 Final line search alpha, max atom move = 1 7.29274e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40515 | 0.40515 | 0.40515 | 0.0 | 84.08 Neigh | 0.020019 | 0.020019 | 0.020019 | 0.0 | 4.15 Comm | 0.014615 | 0.014615 | 0.014615 | 0.0 | 3.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.09 Other | | 0.04148 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 474722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474722 -306.34079 -306.34079 190.46028 242.48818 -59.788141 388.68081 -306.34079 0 474800 -306.34256 -306.34256 4.1115376 5.5393533 7.7031642 -0.90790462 -306.34256 0 474900 -306.34261 -306.34261 1.883186 2.6124096 0.95000378 2.0871447 -306.34261 0 475000 -306.34261 -306.34261 0.41270795 0.15852433 0.70492552 0.37467401 -306.34261 0 475100 -306.34261 -306.34261 0.075551324 0.025591658 0.068152238 0.13291007 -306.34261 0 475200 -306.34261 -306.34261 -0.003024954 -0.0032076944 -0.0018722689 -0.0039948987 -306.34261 0 475300 -306.34261 -306.34261 1.8614447e-05 -2.3389315e-05 0.00020640951 -0.00012717685 -306.34261 0 475400 -306.34261 -306.34261 1.6170795e-06 1.6915385e-06 1.0883564e-06 2.0713436e-06 -306.34261 0 475500 -306.34261 -306.34261 1.2776845e-07 7.8282696e-08 6.5270355e-08 2.3975229e-07 -306.34261 0 475587 -306.34261 -306.34261 -3.1375604e-10 -2.0195568e-09 -6.9254131e-11 1.1475428e-09 -306.34261 0 Loop time of 0.760613 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 = -306.340785769 -306.342613931 -306.342613931 Force two-norm initial, final = 0.56204 3.21509e-12 Force max component initial, final = 0.460329 2.392e-12 Final line search alpha, max atom move = 1 2.392e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65014 | 0.65014 | 0.65014 | 0.0 | 85.48 Neigh | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.86 Comm | 0.022324 | 0.022324 | 0.022324 | 0.0 | 2.94 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.10 Other | | 0.0655 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 475587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475587 -306.3305 -306.3305 193.2948 248.11032 -38.50564 370.27971 -306.3305 0 475600 -306.3315 -306.3315 6.6506298 10.310244 -2.9915678 12.633214 -306.3315 0 475700 -306.33189 -306.33189 9.210354 16.110292 2.9257204 8.5950492 -306.33189 0 475800 -306.3319 -306.3319 0.33044103 0.17867376 0.51302746 0.29962188 -306.3319 0 475900 -306.3319 -306.3319 0.06604858 0.036340506 0.070297689 0.091507545 -306.3319 0 476000 -306.3319 -306.3319 -0.008496668 -0.013795641 -0.0028195122 -0.0088748507 -306.3319 0 476100 -306.3319 -306.3319 -8.7418328e-05 -0.00077059524 -0.00039860345 0.0009069437 -306.3319 0 476200 -306.3319 -306.3319 -2.3129973e-07 -6.1153063e-07 -6.8132346e-07 5.9895491e-07 -306.3319 0 476300 -306.3319 -306.3319 2.5916531e-08 -4.4208615e-08 4.765694e-08 7.4301267e-08 -306.3319 0 476400 -306.3319 -306.3319 1.3640386e-09 1.1161231e-09 1.8965879e-09 1.0794048e-09 -306.3319 0 476430 -306.3319 -306.3319 1.0251549e-09 4.0376297e-09 -1.122195e-09 1.6003002e-10 -306.3319 0 Loop time of 0.787596 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.330500233 -306.331898706 -306.331898706 Force two-norm initial, final = 0.539867 6.25973e-12 Force max component initial, final = 0.438671 4.78375e-12 Final line search alpha, max atom move = 1 4.78375e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66445 | 0.66445 | 0.66445 | 0.0 | 84.36 Neigh | 0.031143 | 0.031143 | 0.031143 | 0.0 | 3.95 Comm | 0.023109 | 0.023109 | 0.023109 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.06797 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476430 -306.32406 -306.32406 166.47993 202.31309 -19.221475 316.34818 -306.32406 0 476500 -306.32487 -306.32487 2.1275149 4.9560075 -4.3444729 5.7710102 -306.32487 0 476600 -306.32492 -306.32492 0.079776739 0.15965211 0.16999597 -0.090317857 -306.32492 0 476700 -306.32492 -306.32492 -0.32475237 -0.7640271 -0.36229379 0.15206378 -306.32492 0 476800 -306.32492 -306.32492 0.11622632 0.39871338 0.022230594 -0.072265012 -306.32492 0 476846 -306.32492 -306.32492 0.00224413 0.011535341 0.016503934 -0.021306886 -306.32492 0 Loop time of 0.390566 on 1 procs for 416 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 = -306.324058451 -306.324924201 -306.324924201 Force two-norm initial, final = 0.45143 3.85848e-05 Force max component initial, final = 0.374895 2.52497e-05 Final line search alpha, max atom move = 1 2.52497e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31709 | 0.31709 | 0.31709 | 0.0 | 81.19 Neigh | 0.029521 | 0.029521 | 0.029521 | 0.0 | 7.56 Comm | 0.011728 | 0.011728 | 0.011728 | 0.0 | 3.00 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.09 Other | | 0.03181 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 476846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476846 -306.32006 -306.32006 116.5497 115.81192 -0.41823356 234.25542 -306.32006 0 476900 -306.32041 -306.32041 -7.3729988 -5.6730552 -6.5622651 -9.8836762 -306.32041 0 477000 -306.32044 -306.32044 -8.6400826 -13.120188 -5.1164373 -7.6836223 -306.32044 0 477100 -306.32044 -306.32044 1.2301566 1.2537285 1.1157698 1.3209715 -306.32044 0 477200 -306.32044 -306.32044 -0.027233705 -0.037042179 -0.02025229 -0.024406647 -306.32044 0 477300 -306.32044 -306.32044 3.6605005e-06 6.5972377e-06 1.0048625e-05 -5.6643616e-06 -306.32044 0 477381 -306.32044 -306.32044 -1.0490117e-08 1.4495823e-07 1.7815457e-07 -3.5458316e-07 -306.32044 0 Loop time of 0.4983 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.32005635 -306.320439497 -306.320439497 Force two-norm initial, final = 0.312414 8.29946e-10 Force max component initial, final = 0.277684 4.20302e-10 Final line search alpha, max atom move = 1 4.20302e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41221 | 0.41221 | 0.41221 | 0.0 | 82.72 Neigh | 0.029272 | 0.029272 | 0.029272 | 0.0 | 5.87 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 2.92 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.04171 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 477381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477381 -306.31744 -306.31744 58.98309 13.986374 18.337803 144.62509 -306.31744 0 477400 -306.3175 -306.3175 -4.3449081 -1.0977201 4.9599999 -16.897004 -306.3175 0 477500 -306.31754 -306.31754 6.1481717 3.6314685 6.7979537 8.0150929 -306.31754 0 477600 -306.31755 -306.31755 0.60090302 0.88103467 0.24624304 0.67543134 -306.31755 0 477700 -306.31755 -306.31755 -0.24748476 -0.22245444 -0.1867696 -0.33323026 -306.31755 0 477800 -306.31755 -306.31755 -0.00020392781 -0.0013275638 -0.0013637383 0.0020795187 -306.31755 0 477900 -306.31755 -306.31755 -0.00023491437 2.0157035e-05 -0.00020297568 -0.00052192446 -306.31755 0 478000 -306.31755 -306.31755 -7.3906356e-05 -7.7467376e-05 -6.9882483e-05 -7.4369208e-05 -306.31755 0 478100 -306.31755 -306.31755 -3.5524386e-08 -2.5468464e-07 1.5470313e-07 -6.5916424e-09 -306.31755 0 478157 -306.31755 -306.31755 -3.2795862e-08 1.6619771e-07 -1.4588752e-07 -1.1869777e-07 -306.31755 0 Loop time of 0.6756 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 = -306.317436511 -306.31754571 -306.31754571 Force two-norm initial, final = 0.174557 3.10299e-10 Force max component initial, final = 0.171469 1.97072e-10 Final line search alpha, max atom move = 1 1.97072e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58283 | 0.58283 | 0.58283 | 0.0 | 86.27 Neigh | 0.015318 | 0.015318 | 0.015318 | 0.0 | 2.27 Comm | 0.018899 | 0.018899 | 0.018899 | 0.0 | 2.80 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.05772 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 478157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478157 -306.31599 -306.31599 4.9980149 -80.485122 38.163255 57.315912 -306.31599 0 478200 -306.31607 -306.31607 3.3703668 4.3584028 1.6785595 4.074138 -306.31607 0 478300 -306.31607 -306.31607 1.0236875 0.37442277 1.0815491 1.6150905 -306.31607 0 478400 -306.31607 -306.31607 0.80650985 0.46081777 1.033147 0.9255648 -306.31607 0 478500 -306.31607 -306.31607 0.6332934 0.49614162 0.84013303 0.56360556 -306.31607 0 478600 -306.31607 -306.31607 -0.29982396 -0.3219244 -0.29318888 -0.28435862 -306.31607 0 478640 -306.31607 -306.31607 0.0016124646 -0.0033090823 0.0063683716 0.0017781046 -306.31607 0 Loop time of 0.435357 on 1 procs for 483 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 = -306.315989237 -306.316071672 -306.316071672 Force two-norm initial, final = 0.129887 2.38841e-05 Force max component initial, final = 0.095433 7.55069e-06 Final line search alpha, max atom move = 1 7.55069e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38005 | 0.38005 | 0.38005 | 0.0 | 87.30 Neigh | 0.0042913 | 0.0042913 | 0.0042913 | 0.0 | 0.99 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 2.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.10 Other | | 0.0386 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 478640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478640 -306.31631 -306.31631 -38.736362 -150.7905 58.997946 -24.416529 -306.31631 0 478700 -306.31658 -306.31658 -0.34200995 -0.39626338 -2.3466647 1.7168982 -306.31658 0 478800 -306.31658 -306.31658 -0.2950206 -0.66098758 0.27801482 -0.50208904 -306.31658 0 478900 -306.31658 -306.31658 -0.059141698 -0.029458923 -0.073106391 -0.07485978 -306.31658 0 479000 -306.31658 -306.31658 -0.0010891563 -0.0034625238 -0.0038642469 0.0040593018 -306.31658 0 479100 -306.31658 -306.31658 -0.00038943938 0.0015090069 -0.024266284 0.021588959 -306.31658 0 479200 -306.31658 -306.31658 0.00025574584 0.00020217736 0.00068804588 -0.00012298572 -306.31658 0 479300 -306.31658 -306.31658 -6.1403943e-07 2.6269247e-06 -9.1314452e-07 -3.5558985e-06 -306.31658 0 479400 -306.31658 -306.31658 8.2549671e-08 7.8016386e-08 1.0187603e-07 6.7756596e-08 -306.31658 0 479475 -306.31658 -306.31658 -1.4170537e-10 1.8961672e-09 -8.0336517e-10 -1.5179182e-09 -306.31658 0 Loop time of 0.691963 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.316309937 -306.316582981 -306.316582981 Force two-norm initial, final = 0.202915 5.48641e-12 Force max component initial, final = 0.178795 2.24864e-12 Final line search alpha, max atom move = 1 2.24864e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60951 | 0.60951 | 0.60951 | 0.0 | 88.08 Neigh | 0.0031867 | 0.0031867 | 0.0031867 | 0.0 | 0.46 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 2.71 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.11 Other | | 0.0596 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 479475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479475 -306.31961 -306.31961 -71.495294 -190.12619 78.508824 -102.86851 -306.31961 0 479500 -306.32021 -306.32021 17.938849 -10.398775 42.249257 21.966065 -306.32021 0 479600 -306.32025 -306.32025 -0.13062748 0.20164985 -0.65253765 0.059005351 -306.32025 0 479700 -306.32025 -306.32025 -0.061857707 -0.46747824 0.14783623 0.13406889 -306.32025 0 479800 -306.32025 -306.32025 0.0026868296 0.0028750766 0.0025489224 0.0026364899 -306.32025 0 479900 -306.32025 -306.32025 -6.9562143e-07 1.0643356e-06 3.5826301e-06 -6.7338299e-06 -306.32025 0 480000 -306.32025 -306.32025 -8.9505991e-08 -9.5025319e-08 -8.5277514e-08 -8.821514e-08 -306.32025 0 480071 -306.32025 -306.32025 -1.0116897e-08 -5.4283693e-09 -7.0163988e-09 -1.7905922e-08 -306.32025 0 Loop time of 0.493062 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.319613556 -306.320249901 -306.320249901 Force two-norm initial, final = 0.28508 2.40575e-11 Force max component initial, final = 0.225418 2.12283e-11 Final line search alpha, max atom move = 1 2.12283e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43254 | 0.43254 | 0.43254 | 0.0 | 87.72 Neigh | 0.0031848 | 0.0031848 | 0.0031848 | 0.0 | 0.65 Comm | 0.013987 | 0.013987 | 0.013987 | 0.0 | 2.84 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.10 Other | | 0.04275 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 480071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480071 -306.32725 -306.32725 -94.185364 -199.43374 96.463597 -179.58595 -306.32725 0 480100 -306.32829 -306.32829 10.355307 41.865281 -25.138489 14.339128 -306.32829 0 480200 -306.32838 -306.32838 4.8007494 4.4539704 0.82214872 9.1261292 -306.32838 0 480300 -306.32838 -306.32838 1.1238802 1.8283902 1.0689866 0.47426378 -306.32838 0 480400 -306.32838 -306.32838 1.4017119 0.5511214 1.3250509 2.3289633 -306.32838 0 480500 -306.32839 -306.32839 -0.0042725521 -0.061186934 0.052658898 -0.0042896204 -306.32839 0 480600 -306.32839 -306.32839 -0.099334647 -0.084196936 -0.11392534 -0.099881663 -306.32839 0 480700 -306.32839 -306.32839 0.00020195802 0.00065092204 0.00074338925 -0.00078843723 -306.32839 0 480800 -306.32839 -306.32839 6.0100187e-08 -8.1318943e-07 -6.482434e-07 1.6417334e-06 -306.32839 0 480900 -306.32839 -306.32839 1.7619476e-07 1.7612008e-07 3.1934896e-07 3.3115245e-08 -306.32839 0 481000 -306.32839 -306.32839 -6.4785669e-09 -5.29613e-09 -3.4345054e-09 -1.0705065e-08 -306.32839 0 481007 -306.32839 -306.32839 -1.1813428e-08 -1.2625312e-08 -1.3520704e-08 -9.2942672e-09 -306.32839 0 Loop time of 0.79621 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.327253529 -306.328387229 -306.328387229 Force two-norm initial, final = 0.353857 2.55894e-11 Force max component initial, final = 0.236417 1.60207e-11 Final line search alpha, max atom move = 1 1.60207e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69439 | 0.69439 | 0.69439 | 0.0 | 87.21 Neigh | 0.0059741 | 0.0059741 | 0.0059741 | 0.0 | 0.75 Comm | 0.023041 | 0.023041 | 0.023041 | 0.0 | 2.89 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.07177 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 481007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481007 -306.34004 -306.34004 -109.22131 -183.65587 109.63843 -253.64648 -306.34004 0 481100 -306.34175 -306.34175 -4.0580394 -3.4121513 -4.366723 -4.395244 -306.34175 0 481200 -306.34176 -306.34176 -0.21835288 -0.92777198 -1.418419 1.6911323 -306.34176 0 481300 -306.34176 -306.34176 -0.13054312 0.12515313 -0.24819902 -0.26858347 -306.34176 0 481400 -306.34176 -306.34176 0.0041099734 0.01028531 -0.0053789544 0.0074235648 -306.34176 0 481500 -306.34176 -306.34176 0.0014623087 -0.0054172498 0.0068748979 0.002929278 -306.34176 0 481600 -306.34176 -306.34176 1.1836163e-06 -2.7439312e-06 1.5945091e-06 4.700271e-06 -306.34176 0 481700 -306.34176 -306.34176 3.3802008e-06 3.8764495e-06 2.602268e-06 3.6618849e-06 -306.34176 0 481771 -306.34176 -306.34176 1.1084084e-08 9.2062685e-08 -4.6828216e-08 -1.1982217e-08 -306.34176 0 Loop time of 0.645816 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 = -306.340036109 -306.341760441 -306.341760441 Force two-norm initial, final = 0.411846 1.57783e-10 Force max component initial, final = 0.300621 1.0911e-10 Final line search alpha, max atom move = 1 1.0911e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55031 | 0.55031 | 0.55031 | 0.0 | 85.21 Neigh | 0.018508 | 0.018508 | 0.018508 | 0.0 | 2.87 Comm | 0.019306 | 0.019306 | 0.019306 | 0.0 | 2.99 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05691 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 481771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481771 -306.35841 -306.35841 -115.9645 -140.68675 112.85258 -320.05933 -306.35841 0 481800 -306.36044 -306.36044 -6.7968766 -2.1777058 -12.875208 -5.337716 -306.36044 0 481900 -306.36073 -306.36073 -0.1633164 0.23811632 0.94603485 -1.6741004 -306.36073 0 482000 -306.36073 -306.36073 1.2729847 0.82205144 1.1447145 1.8521883 -306.36073 0 482100 -306.36074 -306.36074 -0.035335207 -0.032649715 -0.035625613 -0.037730292 -306.36074 0 482144 -306.36074 -306.36074 -8.1885477e-05 0.0020737003 -0.00088967601 -0.0014296807 -306.36074 0 Loop time of 0.343832 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.358413523 -306.360735282 -306.360735282 Force two-norm initial, final = 0.455932 9.94857e-06 Force max component initial, final = 0.379238 2.4568e-06 Final line search alpha, max atom move = 1 2.4568e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28465 | 0.28465 | 0.28465 | 0.0 | 82.79 Neigh | 0.017761 | 0.017761 | 0.017761 | 0.0 | 5.17 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 3.11 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.11 Other | | 0.03029 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482144 -306.38262 -306.38262 -115.9114 -80.257075 104.79802 -372.27516 -306.38262 0 482200 -306.3852 -306.3852 36.344383 3.2677262 73.447639 32.317784 -306.3852 0 482300 -306.3854 -306.3854 -9.7551871 -8.8163595 -7.6757454 -12.773456 -306.3854 0 482400 -306.38541 -306.38541 -0.079615478 -0.69508506 -0.1676587 0.62389732 -306.38541 0 482500 -306.38541 -306.38541 -0.0018319856 0.013436038 0.0014685882 -0.020400583 -306.38541 0 482600 -306.38541 -306.38541 0.0070002577 0.0057993632 0.010142551 0.0050588588 -306.38541 0 482660 -306.38541 -306.38541 -0.00022607502 0.00030378335 0.00091126363 -0.001893272 -306.38541 0 Loop time of 0.451529 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.382618048 -306.385409251 -306.385409251 Force two-norm initial, final = 0.489183 2.53954e-06 Force max component initial, final = 0.440983 2.24325e-06 Final line search alpha, max atom move = 1 2.24325e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36487 | 0.36487 | 0.36487 | 0.0 | 80.81 Neigh | 0.034557 | 0.034557 | 0.034557 | 0.0 | 7.65 Comm | 0.014312 | 0.014312 | 0.014312 | 0.0 | 3.17 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.10 Other | | 0.03728 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 482660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482660 -306.41207 -306.41207 -114.75931 -27.03595 85.554507 -402.79649 -306.41207 0 482700 -306.41467 -306.41467 -24.755005 -54.53116 -71.280081 51.546224 -306.41467 0 482800 -306.41502 -306.41502 1.5652464 0.51589143 2.9513723 1.2284756 -306.41502 0 482900 -306.41503 -306.41503 0.73898179 0.97603095 0.75628973 0.4846247 -306.41503 0 483000 -306.41503 -306.41503 0.26630225 0.4598566 0.43471637 -0.09566621 -306.41503 0 483100 -306.41503 -306.41503 -0.025758512 -0.17670265 -0.34418476 0.44361187 -306.41503 0 483200 -306.41503 -306.41503 -0.0011408602 -0.0012360197 -0.0011826637 -0.001003897 -306.41503 0 483300 -306.41503 -306.41503 -0.00021036279 -0.0001781888 -0.00023677097 -0.0002161286 -306.41503 0 483400 -306.41503 -306.41503 2.0042719e-05 -2.9973127e-06 7.2515304e-06 5.5873939e-05 -306.41503 0 483487 -306.41503 -306.41503 5.0384998e-09 2.3476401e-09 3.7877939e-09 8.9800653e-09 -306.41503 0 Loop time of 0.735071 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.41207198 -306.415028703 -306.415028703 Force two-norm initial, final = 0.509018 1.85911e-11 Force max component initial, final = 0.476991 1.06375e-11 Final line search alpha, max atom move = 1 1.06375e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62433 | 0.62433 | 0.62433 | 0.0 | 84.93 Neigh | 0.022259 | 0.022259 | 0.022259 | 0.0 | 3.03 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 2.96 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.10 Other | | 0.06586 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 483487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483487 -306.44443 -306.44443 -115.61474 -3.207285 57.738272 -401.37522 -306.44443 0 483500 -306.44632 -306.44632 38.628205 41.030188 39.906203 34.948224 -306.44632 0 483600 -306.44707 -306.44707 9.9662852 -12.612625 31.027962 11.483519 -306.44707 0 483700 -306.44708 -306.44708 1.5475675 1.7594218 1.2948372 1.5884436 -306.44708 0 483800 -306.44708 -306.44708 0.12975879 0.057414162 0.15482511 0.17703709 -306.44708 0 483900 -306.44708 -306.44708 0.066517272 0.052084677 0.091865383 0.055601755 -306.44708 0 484000 -306.44708 -306.44708 0.064195918 0.074135515 0.05529015 0.063162091 -306.44708 0 484100 -306.44708 -306.44708 0.11153777 0.15131534 0.073976615 0.10932136 -306.44708 0 484200 -306.44708 -306.44708 0.0011292076 -0.017249239 0.022983178 -0.0023463167 -306.44708 0 484300 -306.44708 -306.44708 -0.0010458422 -0.019044753 0.00086145488 0.015045771 -306.44708 0 484400 -306.44708 -306.44708 -0.00014376185 -0.00020488717 -0.00020728811 -1.9110276e-05 -306.44708 0 484500 -306.44708 -306.44708 -2.1802525e-07 -2.388438e-06 4.1208335e-06 -2.3864712e-06 -306.44708 0 484600 -306.44708 -306.44708 3.578271e-09 -1.7929557e-08 2.9692018e-08 -1.0276484e-09 -306.44708 0 484657 -306.44708 -306.44708 8.5906953e-10 -6.9885645e-10 2.1433393e-09 1.1327257e-09 -306.44708 0 Loop time of 1.00502 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.44443476 -306.447079399 -306.447079399 Force two-norm initial, final = 0.497864 4.47297e-12 Force max component initial, final = 0.475161 2.53607e-12 Final line search alpha, max atom move = 1 2.53607e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85573 | 0.85573 | 0.85573 | 0.0 | 85.15 Neigh | 0.028981 | 0.028981 | 0.028981 | 0.0 | 2.88 Comm | 0.029475 | 0.029475 | 0.029475 | 0.0 | 2.93 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.11 Other | | 0.08953 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484657 -306.47537 -306.47537 -107.92283 5.159881 25.755929 -354.6843 -306.47537 0 484700 -306.47703 -306.47703 -31.071455 -19.047178 -37.196313 -36.970874 -306.47703 0 484800 -306.47718 -306.47718 -0.43464225 -0.26455372 -1.2560372 0.21666413 -306.47718 0 484900 -306.47718 -306.47718 -0.06026145 -0.07364968 -0.16008914 0.052954466 -306.47718 0 485000 -306.47718 -306.47718 -0.060419764 -0.094836444 -0.043412143 -0.043010705 -306.47718 0 485100 -306.47718 -306.47718 0.00010122134 0.0073473813 1.5978225e-05 -0.0070596955 -306.47718 0 485200 -306.47718 -306.47718 0.00012668036 9.215535e-05 0.00012467449 0.00016321123 -306.47718 0 485300 -306.47718 -306.47718 1.0868808e-07 6.8808011e-08 -2.6985307e-08 2.8424155e-07 -306.47718 0 485400 -306.47718 -306.47718 -4.6118153e-09 8.3467256e-08 5.3198424e-08 -1.5050113e-07 -306.47718 0 485437 -306.47718 -306.47718 4.9330472e-09 1.3024595e-08 -6.9072534e-09 8.6817999e-09 -306.47718 0 Loop time of 0.675606 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475372773 -306.477182218 -306.477182218 Force two-norm initial, final = 0.434319 2.23445e-11 Force max component initial, final = 0.419763 1.54084e-11 Final line search alpha, max atom move = 1 1.54084e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55147 | 0.55147 | 0.55147 | 0.0 | 81.63 Neigh | 0.045454 | 0.045454 | 0.045454 | 0.0 | 6.73 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 3.12 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.05679 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485437 -306.49946 -306.49946 -87.010794 4.2967568 -5.4419624 -259.88718 -306.49946 0 485500 -306.50022 -306.50022 10.039288 -5.2620961 22.798188 12.581773 -306.50022 0 485600 -306.50025 -306.50025 -0.16853604 0.10581013 -1.1774075 0.56598924 -306.50025 0 485700 -306.50025 -306.50025 0.57620226 0.32503634 1.9862357 -0.58266523 -306.50025 0 485800 -306.50025 -306.50025 -0.029781941 0.020453566 -0.027303972 -0.082495418 -306.50025 0 485900 -306.50025 -306.50025 -0.00069747771 -0.00048015778 -0.00063001735 -0.000982258 -306.50025 0 486000 -306.50025 -306.50025 -1.0831753e-05 -2.4659004e-05 -6.0235091e-06 -1.8127472e-06 -306.50025 0 486100 -306.50025 -306.50025 1.0124463e-07 2.7233785e-07 3.272107e-07 -2.9581465e-07 -306.50025 0 486191 -306.50025 -306.50025 -1.5409207e-09 -2.7905301e-09 -3.3693805e-09 1.5371484e-09 -306.50025 0 Loop time of 0.672559 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499458312 -306.500247371 -306.500247371 Force two-norm initial, final = 0.314906 9.59897e-12 Force max component initial, final = 0.307496 3.98565e-12 Final line search alpha, max atom move = 1 3.98565e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 84.62 Neigh | 0.02087 | 0.02087 | 0.02087 | 0.0 | 3.10 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 3.04 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.11 Other | | 0.06124 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 486191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486191 -306.51204 -306.51204 -55.257491 -5.113673 -32.226482 -128.43232 -306.51204 0 486200 -306.5121 -306.5121 -10.043951 -32.9715 -31.767536 34.607184 -306.5121 0 486300 -306.51217 -306.51217 -2.3913942 -3.4349803 0.67866377 -4.4178661 -306.51217 0 486400 -306.51217 -306.51217 -0.66050134 -0.90231655 -0.79598741 -0.28320004 -306.51217 0 486500 -306.51217 -306.51217 -0.42055481 -0.70259784 -0.68337911 0.12431251 -306.51217 0 486600 -306.51217 -306.51217 -0.82691355 -0.68714848 -0.81009548 -0.98349668 -306.51217 0 486700 -306.51217 -306.51217 -0.024569789 -0.027708549 -0.046267502 0.00026668513 -306.51217 0 486800 -306.51217 -306.51217 -0.0047514383 -0.0048563367 -0.0047709971 -0.004626981 -306.51217 0 486900 -306.51217 -306.51217 -2.2946283e-08 4.5182873e-06 5.610668e-06 -1.0197794e-05 -306.51217 0 486919 -306.51217 -306.51217 -2.1370381e-07 3.6275267e-06 8.2957076e-07 -5.0982089e-06 -306.51217 0 Loop time of 0.584796 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.512038943 -306.512167889 -306.512167889 Force two-norm initial, final = 0.158381 1.22688e-08 Force max component initial, final = 0.151933 6.0315e-09 Final line search alpha, max atom move = 1 6.0315e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50737 | 0.50737 | 0.50737 | 0.0 | 86.76 Neigh | 0.0070145 | 0.0070145 | 0.0070145 | 0.0 | 1.20 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 2.95 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.11 Other | | 0.05237 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 486919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486919 -306.51115 -306.51115 -20.611532 -20.080307 -55.522488 13.768199 -306.51115 0 487000 -306.5113 -306.5113 -0.59839147 -0.23775069 -0.9799748 -0.57744892 -306.5113 0 487100 -306.5113 -306.5113 -0.59582821 -0.57039177 -0.52089146 -0.69620141 -306.5113 0 487200 -306.5113 -306.5113 -0.4706223 -0.56815469 -0.35010116 -0.49361105 -306.5113 0 487300 -306.5113 -306.5113 0.021769987 0.13263831 -0.24671851 0.17939015 -306.5113 0 487387 -306.5113 -306.5113 -0.015653162 -0.054864397 0.0012391791 0.0066657337 -306.5113 0 Loop time of 0.391243 on 1 procs for 468 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.51114621 -306.511298728 -306.511298728 Force two-norm initial, final = 0.0858898 7.08982e-05 Force max component initial, final = 0.0656765 6.48978e-05 Final line search alpha, max atom move = 1 6.48978e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3368 | 0.3368 | 0.3368 | 0.0 | 86.09 Neigh | 0.0081747 | 0.0081747 | 0.0081747 | 0.0 | 2.09 Comm | 0.010989 | 0.010989 | 0.010989 | 0.0 | 2.81 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.10 Other | | 0.03479 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 487387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487387 -306.49807 -306.49807 9.9194632 -34.511875 -76.797417 141.06768 -306.49807 0 487400 -306.49871 -306.49871 51.998368 56.338376 22.812888 76.843839 -306.49871 0 487500 -306.4988 -306.4988 0.15458861 3.843722 -2.347825 -1.0321311 -306.4988 0 487600 -306.4988 -306.4988 -0.12436298 -0.93532703 0.8825102 -0.32027212 -306.4988 0 487700 -306.4988 -306.4988 -0.019714558 -0.025264486 -0.017171051 -0.016708136 -306.4988 0 487781 -306.4988 -306.4988 8.1234859e-07 -8.4720235e-05 0.00010673948 -1.95822e-05 -306.4988 0 Loop time of 0.342632 on 1 procs for 394 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 = -306.498065757 -306.498798949 -306.498798949 Force two-norm initial, final = 0.21656 3.38587e-07 Force max component initial, final = 0.166864 1.26277e-07 Final line search alpha, max atom move = 1 1.26277e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28368 | 0.28368 | 0.28368 | 0.0 | 82.79 Neigh | 0.018155 | 0.018155 | 0.018155 | 0.0 | 5.30 Comm | 0.010376 | 0.010376 | 0.010376 | 0.0 | 3.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.11 Other | | 0.02997 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 487781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487781 -306.47633 -306.47633 35.161639 -39.465194 -94.806353 239.75646 -306.47633 0 487800 -306.47767 -306.47767 32.719534 -1.48154 31.962832 67.67731 -306.47767 0 487900 -306.47782 -306.47782 -4.1333708 -0.74063782 -3.9818214 -7.6776532 -306.47782 0 488000 -306.47782 -306.47782 -1.225734 -1.7953937 -0.80026298 -1.0815453 -306.47782 0 488100 -306.47782 -306.47782 -1.6408469 -2.3579864 -1.5516319 -1.0129224 -306.47782 0 488200 -306.47783 -306.47783 -0.035531634 -0.13797128 0.098963849 -0.067587474 -306.47783 0 488300 -306.47783 -306.47783 -0.026240881 -0.027485849 -0.025940275 -0.025296518 -306.47783 0 488359 -306.47783 -306.47783 -0.0022598204 -0.0024609466 -0.0025477647 -0.00177075 -306.47783 0 Loop time of 0.491087 on 1 procs for 578 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.476333502 -306.477825788 -306.477825788 Force two-norm initial, final = 0.336193 6.0236e-06 Force max component initial, final = 0.283613 3.01451e-06 Final line search alpha, max atom move = 1 3.01451e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41863 | 0.41863 | 0.41863 | 0.0 | 85.25 Neigh | 0.014155 | 0.014155 | 0.014155 | 0.0 | 2.88 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 2.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.11 Other | | 0.04326 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 488359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488359 -306.45011 -306.45011 65.223558 -10.487676 -106.51371 312.67206 -306.45011 0 488400 -306.45215 -306.45215 -5.4579465 0.73916142 -12.4685 -4.6445013 -306.45215 0 488500 -306.45224 -306.45224 -0.81515414 -0.8834616 -0.68534762 -0.87665319 -306.45224 0 488600 -306.45224 -306.45224 -0.0663844 -0.059366116 0.029752748 -0.16953983 -306.45224 0 488700 -306.45224 -306.45224 -0.22726633 -0.19082001 -0.17289404 -0.31808495 -306.45224 0 488800 -306.45224 -306.45224 0.0008683514 -0.0035051516 0.0015031841 0.0046070217 -306.45224 0 488900 -306.45224 -306.45224 4.8341539e-06 -2.9479967e-05 1.3617059e-05 3.036537e-05 -306.45224 0 489000 -306.45224 -306.45224 1.8447244e-07 -1.8037849e-07 3.7407234e-07 3.5972347e-07 -306.45224 0 489100 -306.45224 -306.45224 4.182827e-08 6.3653475e-08 1.4673692e-08 4.7157644e-08 -306.45224 0 489127 -306.45224 -306.45224 -1.2856565e-09 -1.2682934e-09 -2.4491692e-09 -1.3950682e-10 -306.45224 0 Loop time of 0.655347 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.450105855 -306.45223909 -306.45223909 Force two-norm initial, final = 0.421851 5.94635e-12 Force max component initial, final = 0.369899 2.89837e-12 Final line search alpha, max atom move = 1 2.89837e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56221 | 0.56221 | 0.56221 | 0.0 | 85.79 Neigh | 0.014445 | 0.014445 | 0.014445 | 0.0 | 2.20 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 2.89 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.11 Other | | 0.0589 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 35 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 : 489127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489127 -306.42405 -306.42405 187.18246 67.642171 102.06466 391.84056 -306.42405 0 489200 -306.42581 -306.42581 -38.301285 -49.133101 -26.563914 -39.206841 -306.42581 0 489300 -306.42588 -306.42588 0.18370755 0.16479317 0.28439737 0.10193212 -306.42588 0 489400 -306.42588 -306.42588 -0.026038831 -0.16854742 -0.19209273 0.28252366 -306.42588 0 489500 -306.42588 -306.42588 0.010161895 -0.069807553 0.064284578 0.036008659 -306.42588 0 489600 -306.42588 -306.42588 4.8562583e-05 0.00076019249 -0.0005627554 -5.1749347e-05 -306.42588 0 489700 -306.42588 -306.42588 -3.4791804e-05 -1.8949939e-05 -3.3268779e-05 -5.2156693e-05 -306.42588 0 489800 -306.42588 -306.42588 -7.6666125e-06 -9.814845e-06 -6.0077864e-06 -7.1772061e-06 -306.42588 0 489898 -306.42588 -306.42588 3.4182529e-07 4.5510225e-07 2.8199255e-07 2.8838107e-07 -306.42588 0 Loop time of 0.674284 on 1 procs for 771 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 = -306.424052936 -306.425879488 -306.425879488 Force two-norm initial, final = 0.501898 7.2113e-10 Force max component initial, final = 0.46362 5.38676e-10 Final line search alpha, max atom move = 1 5.38676e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55903 | 0.55903 | 0.55903 | 0.0 | 82.91 Neigh | 0.035396 | 0.035396 | 0.035396 | 0.0 | 5.25 Comm | 0.020472 | 0.020472 | 0.020472 | 0.0 | 3.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.05861 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489898 -306.39827 -306.39827 103.36034 56.51368 -104.08237 357.6497 -306.39827 0 489900 -306.39844 -306.39844 -7.6325547 10.919611 46.015145 -79.83242 -306.39844 0 490000 -306.40087 -306.40087 -26.622759 -26.205984 -37.817661 -15.844631 -306.40087 0 490100 -306.40089 -306.40089 1.2503983 1.194349 1.2931957 1.2636503 -306.40089 0 490200 -306.4009 -306.4009 -0.026874037 -0.00069978828 -0.0028139334 -0.077108388 -306.4009 0 490300 -306.4009 -306.4009 0.00058790198 -0.0084390971 0.019751574 -0.0095487708 -306.4009 0 490400 -306.4009 -306.4009 5.3985495e-05 0.00012332827 3.5223449e-05 3.4047656e-06 -306.4009 0 490500 -306.4009 -306.4009 2.0872374e-06 5.0164151e-06 -2.1183832e-05 2.242913e-05 -306.4009 0 490600 -306.4009 -306.4009 -1.3782438e-07 -1.4426934e-07 -1.6568714e-07 -1.0351666e-07 -306.4009 0 490688 -306.4009 -306.4009 -4.5357907e-09 -7.0200976e-09 -2.6001219e-09 -3.9871525e-09 -306.4009 0 Loop time of 0.676324 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 = -306.398266749 -306.400895407 -306.400895407 Force two-norm initial, final = 0.478961 1.38798e-11 Force max component initial, final = 0.423291 8.31002e-12 Final line search alpha, max atom move = 1 8.31002e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56636 | 0.56636 | 0.56636 | 0.0 | 83.74 Neigh | 0.030272 | 0.030272 | 0.030272 | 0.0 | 4.48 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 2.99 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.11 Other | | 0.05858 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 490688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490688 -306.37526 -306.37526 131.74131 121.97095 -103.40783 376.66081 -306.37526 0 490700 -306.37737 -306.37737 8.8984594 38.529881 -17.04154 5.2070378 -306.37737 0 490800 -306.3778 -306.3778 5.9031735 0.8300122 11.678761 5.2007476 -306.3778 0 490900 -306.37781 -306.37781 1.6023034 0.40903187 2.7023847 1.6954937 -306.37781 0 491000 -306.37781 -306.37781 0.59423204 0.62595204 0.53267073 0.62407336 -306.37781 0 491100 -306.37781 -306.37781 -0.019599087 -0.034202893 -0.019026107 -0.00556826 -306.37781 0 491107 -306.37781 -306.37781 0.0067301369 0.016927122 0.0048180305 -0.0015547422 -306.37781 0 Loop time of 0.359766 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.375256398 -306.377807547 -306.377807547 Force two-norm initial, final = 0.513332 6.07202e-05 Force max component initial, final = 0.445881 2.00405e-05 Final line search alpha, max atom move = 1 2.00405e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29613 | 0.29613 | 0.29613 | 0.0 | 82.31 Neigh | 0.022291 | 0.022291 | 0.022291 | 0.0 | 6.20 Comm | 0.010939 | 0.010939 | 0.010939 | 0.0 | 3.04 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.10 Other | | 0.02997 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 491107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491107 -306.35548 -306.35548 153.68506 174.03164 -92.484913 379.50844 -306.35548 0 491200 -306.35771 -306.35771 -6.8348628 -26.253861 13.980156 -8.2308834 -306.35771 0 491300 -306.35775 -306.35775 1.2293246 1.3783031 1.473593 0.83607784 -306.35775 0 491400 -306.35775 -306.35775 0.089053109 0.12539355 -0.023738381 0.16550416 -306.35775 0 491500 -306.35775 -306.35775 0.003090047 0.0059104448 -0.0046584408 0.0080181371 -306.35775 0 491506 -306.35775 -306.35775 0.0080980249 0.0051002656 0.010156543 0.0090372657 -306.35775 0 Loop time of 0.347526 on 1 procs for 399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.355481802 -306.357749439 -306.357749439 Force two-norm initial, final = 0.529841 1.7808e-05 Force max component initial, final = 0.449357 1.20322e-05 Final line search alpha, max atom move = 1 1.20322e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29196 | 0.29196 | 0.29196 | 0.0 | 84.01 Neigh | 0.015009 | 0.015009 | 0.015009 | 0.0 | 4.32 Comm | 0.01005 | 0.01005 | 0.01005 | 0.0 | 2.89 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.11 Other | | 0.03006 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 491506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491506 -306.33976 -306.33976 174.84645 216.0845 -71.361595 379.81645 -306.33976 0 491600 -306.34167 -306.34167 -12.244872 -2.1591469 -22.769151 -11.806319 -306.34167 0 491700 -306.34169 -306.34169 0.18718876 0.25240856 -0.048159554 0.35731727 -306.34169 0 491800 -306.34169 -306.34169 0.077330312 0.034043329 0.14696093 0.050986675 -306.34169 0 491900 -306.34169 -306.34169 0.12116015 -0.034469312 0.68698339 -0.28903361 -306.34169 0 492000 -306.34169 -306.34169 0.0021950001 0.0052014187 -0.0017418143 0.0031253961 -306.34169 0 492100 -306.34169 -306.34169 -0.00092590762 -0.0010452105 -0.00088641524 -0.00084609715 -306.34169 0 492101 -306.34169 -306.34169 -7.9251037e-08 -6.0526536e-05 0.00010584007 -4.5551286e-05 -306.34169 0 Loop time of 0.523643 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.339757256 -306.341687117 -306.341687117 Force two-norm initial, final = 0.541947 2.80299e-07 Force max component initial, final = 0.449839 1.25422e-07 Final line search alpha, max atom move = 1 1.25422e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4501 | 0.4501 | 0.4501 | 0.0 | 85.96 Neigh | 0.011067 | 0.011067 | 0.011067 | 0.0 | 2.11 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 2.82 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.04706 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 492101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492101 -306.32864 -306.32864 189.00858 242.30483 -47.886033 372.60695 -306.32864 0 492200 -306.33019 -306.33019 5.646766 8.7186603 0.26880353 7.9528341 -306.33019 0 492300 -306.3302 -306.3302 -0.01628632 -0.11829729 0.01842577 0.051012555 -306.3302 0 492400 -306.3302 -306.3302 -0.18482731 -0.20628503 -0.15771628 -0.19048063 -306.3302 0 492500 -306.3302 -306.3302 0.16845084 0.13083337 0.24745658 0.12706258 -306.3302 0 492600 -306.3302 -306.3302 0.0082721225 0.013313345 0.0098673078 0.0016357153 -306.3302 0 492692 -306.3302 -306.3302 0.0048363797 0.0057924842 0.0077594864 0.00095716867 -306.3302 0 Loop time of 0.559232 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.328641866 -306.330195256 -306.330195256 Force two-norm initial, final = 0.541619 1.15776e-05 Force max component initial, final = 0.441429 9.19785e-06 Final line search alpha, max atom move = 1 9.19785e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46324 | 0.46324 | 0.46324 | 0.0 | 82.83 Neigh | 0.029143 | 0.029143 | 0.029143 | 0.0 | 5.21 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.10 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.10 Other | | 0.04884 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 492692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492692 -306.32171 -306.32171 175.27677 221.16732 -29.072068 333.73506 -306.32171 0 492700 -306.32231 -306.32231 23.297563 28.967605 1.7475275 39.177555 -306.32231 0 492800 -306.32276 -306.32276 -5.4154402 -4.6914759 -6.1557485 -5.3990963 -306.32276 0 492900 -306.32277 -306.32277 -2.02777 -2.0238986 -2.6569885 -1.4024229 -306.32277 0 493000 -306.32277 -306.32277 -0.018335944 0.003951115 -0.059450203 0.00049125506 -306.32277 0 493100 -306.32277 -306.32277 0.00068651475 -0.0010494773 0.0030866171 2.240452e-05 -306.32277 0 493200 -306.32277 -306.32277 3.7774817e-06 1.8363081e-05 -4.4791414e-06 -2.551495e-06 -306.32277 0 493264 -306.32277 -306.32277 7.3330916e-08 2.7040793e-07 4.1866186e-07 -4.6907704e-07 -306.32277 0 Loop time of 0.496905 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.321710014 -306.322765769 -306.322765769 Force two-norm initial, final = 0.483251 3.00778e-09 Force max component initial, final = 0.395499 7.60621e-10 Final line search alpha, max atom move = 1 7.60621e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41672 | 0.41672 | 0.41672 | 0.0 | 83.86 Neigh | 0.023812 | 0.023812 | 0.023812 | 0.0 | 4.79 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 3.01 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.09 Other | | 0.04086 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 493264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493264 -306.31758 -306.31758 135.17571 154.38076 -11.186788 262.33314 -306.31758 0 493300 -306.31802 -306.31802 -13.695243 -24.001991 -25.235749 8.1520104 -306.31802 0 493400 -306.31812 -306.31812 0.21444895 0.29339648 0.20671673 0.14323365 -306.31812 0 493500 -306.31812 -306.31812 0.7032971 0.89468263 0.32414649 0.89106216 -306.31812 0 493600 -306.31812 -306.31812 0.070554198 0.029289833 0.092542469 0.089830293 -306.31812 0 493700 -306.31812 -306.31812 -0.023560988 -0.043144586 0.066274115 -0.093812494 -306.31812 0 493800 -306.31812 -306.31812 -0.0096750158 -0.0097111588 -0.017769746 -0.0015441423 -306.31812 0 493900 -306.31812 -306.31812 -0.023683758 -0.022998691 -0.03101884 -0.017033742 -306.31812 0 494000 -306.31812 -306.31812 -0.0042030943 -0.0034115881 -0.0028457928 -0.006351902 -306.31812 0 494032 -306.31812 -306.31812 1.0302498e-05 -0.0014793251 -0.00096356509 0.0024737977 -306.31812 0 Loop time of 0.694303 on 1 procs for 768 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.317578764 -306.318122899 -306.318122899 Force two-norm initial, final = 0.365035 3.73714e-06 Force max component initial, final = 0.310971 2.93238e-06 Final line search alpha, max atom move = 1 2.93238e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58902 | 0.58902 | 0.58902 | 0.0 | 84.84 Neigh | 0.024524 | 0.024524 | 0.024524 | 0.0 | 3.53 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 2.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.0599 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 494032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494032 -306.31492 -306.31492 81.167908 61.564619 6.3510441 175.58806 -306.31492 0 494100 -306.31509 -306.31509 3.7515077 1.87696 4.1673897 5.2101733 -306.31509 0 494200 -306.3151 -306.3151 -0.40684836 -0.8509827 -0.023001223 -0.34656114 -306.3151 0 494300 -306.3151 -306.3151 -0.23153256 -0.34248308 -0.23439977 -0.11771483 -306.3151 0 494400 -306.3151 -306.3151 0.0051795279 -0.031762725 0.10248184 -0.055180535 -306.3151 0 494500 -306.3151 -306.3151 -0.012400664 -0.010681749 -0.029582526 0.0030622837 -306.3151 0 494600 -306.3151 -306.3151 0.01637814 0.017159892 0.017658569 0.014315959 -306.3151 0 494700 -306.3151 -306.3151 -0.0016221287 -0.0017807882 -0.0011399255 -0.0019456725 -306.3151 0 494771 -306.3151 -306.3151 -1.7365344e-06 -0.00012901123 -1.4004113e-06 0.00012520203 -306.3151 0 Loop time of 0.656942 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.314915602 -306.315100104 -306.315100104 Force two-norm initial, final = 0.222091 2.37279e-07 Force max component initial, final = 0.208189 1.52981e-07 Final line search alpha, max atom move = 1 1.52981e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56523 | 0.56523 | 0.56523 | 0.0 | 86.04 Neigh | 0.016184 | 0.016184 | 0.016184 | 0.0 | 2.46 Comm | 0.0183 | 0.0183 | 0.0183 | 0.0 | 2.79 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.11 Other | | 0.0564 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494771 -306.31318 -306.31318 25.263877 -34.413288 24.26732 85.9376 -306.31318 0 494800 -306.31323 -306.31323 -0.57735801 -4.5400255 -11.30102 14.108971 -306.31323 0 494900 -306.31323 -306.31323 1.7709346 3.8019528 0.31789635 1.1929546 -306.31323 0 495000 -306.31323 -306.31323 0.74731511 0.76039736 1.5963605 -0.11481255 -306.31323 0 495100 -306.31323 -306.31323 0.74193942 0.27172337 0.23309971 1.7209952 -306.31323 0 495200 -306.31323 -306.31323 -0.041463671 -0.040464533 -0.048493804 -0.035432675 -306.31323 0 495300 -306.31323 -306.31323 -0.010721846 -0.0072175401 -0.0060451393 -0.018902859 -306.31323 0 495400 -306.31323 -306.31323 -0.0039060493 -0.00017702395 -0.0039404613 -0.0076006626 -306.31323 0 495500 -306.31323 -306.31323 -9.2900709e-05 0.00024170837 0.00021408692 -0.00073449741 -306.31323 0 495600 -306.31323 -306.31323 3.0161343e-08 -5.3507731e-08 -3.1259686e-08 1.7525145e-07 -306.31323 0 495700 -306.31323 -306.31323 -2.0298656e-09 -1.4410195e-09 2.307981e-09 -6.9565585e-09 -306.31323 0 495748 -306.31323 -306.31323 -1.0283422e-08 -1.6560909e-08 -1.3531211e-08 -7.5814704e-10 -306.31323 0 Loop time of 0.865893 on 1 procs for 977 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313175961 -306.31323169 -306.31323169 Force two-norm initial, final = 0.115563 2.8885e-11 Force max component initial, final = 0.101907 1.96407e-11 Final line search alpha, max atom move = 1 1.96407e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75728 | 0.75728 | 0.75728 | 0.0 | 87.46 Neigh | 0.0073028 | 0.0073028 | 0.0073028 | 0.0 | 0.84 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.71 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.11 Other | | 0.07676 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 495748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495748 -306.31268 -306.31268 -22.994815 -113.77642 43.587235 1.2047439 -306.31268 0 495800 -306.31284 -306.31284 -0.71211312 -1.0909648 -0.71581311 -0.32956148 -306.31284 0 495900 -306.31284 -306.31284 -0.44883373 -0.53114206 -0.12674311 -0.68861602 -306.31284 0 496000 -306.31284 -306.31284 0.023088149 0.03416651 0.02755766 0.0075402759 -306.31284 0 496015 -306.31284 -306.31284 0.0044258194 -0.0024398581 0.018087827 -0.0023705103 -306.31284 0 Loop time of 0.236439 on 1 procs for 267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312680665 -306.312839667 -306.312839667 Force two-norm initial, final = 0.151841 2.21156e-05 Force max component initial, final = 0.134923 2.14466e-05 Final line search alpha, max atom move = 1 2.14466e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20582 | 0.20582 | 0.20582 | 0.0 | 87.05 Neigh | 0.003057 | 0.003057 | 0.003057 | 0.0 | 1.29 Comm | 0.0066981 | 0.0066981 | 0.0066981 | 0.0 | 2.83 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.10 Other | | 0.02059 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 496015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496015 -306.31446 -306.31446 -60.120362 -165.73512 63.256758 -77.882728 -306.31446 0 496100 -306.31491 -306.31491 -0.41205901 -0.31848284 0.28784979 -1.205544 -306.31491 0 496200 -306.31491 -306.31491 -0.019453488 -0.06803125 0.59651695 -0.58684616 -306.31491 0 496300 -306.31491 -306.31491 -0.29300256 -0.55659492 -0.058540809 -0.26387194 -306.31491 0 496400 -306.31491 -306.31491 -0.071047113 -0.3658351 0.04380119 0.10889257 -306.31491 0 496500 -306.31491 -306.31491 -0.0045229355 0.04334052 -0.031900558 -0.025008768 -306.31491 0 496584 -306.31491 -306.31491 0.0084227449 -0.019651106 -0.014831237 0.059750577 -306.31491 0 Loop time of 0.499474 on 1 procs for 569 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 = -306.314460124 -306.314913049 -306.314913049 Force two-norm initial, final = 0.240775 8.31978e-05 Force max component initial, final = 0.196529 7.08472e-05 Final line search alpha, max atom move = 1 7.08472e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43129 | 0.43129 | 0.43129 | 0.0 | 86.35 Neigh | 0.010118 | 0.010118 | 0.010118 | 0.0 | 2.03 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 2.88 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.0431 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 496584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496584 -306.3199 -306.3199 -87.008627 -188.99675 82.189036 -154.21816 -306.3199 0 496600 -306.32069 -306.32069 -9.5397703 -0.43800451 -19.869949 -8.3113569 -306.32069 0 496700 -306.32079 -306.32079 -2.4912159 -2.0156945 -3.3360769 -2.1218764 -306.32079 0 496800 -306.32079 -306.32079 -0.053439462 0.030484502 0.34831007 -0.53911295 -306.32079 0 496900 -306.32079 -306.32079 -0.037996702 -0.36210225 0.26270643 -0.014594289 -306.32079 0 497000 -306.32079 -306.32079 -8.7508724e-06 -0.0091403801 0.0085756606 0.00053846689 -306.32079 0 497100 -306.32079 -306.32079 0.0030877142 0.0041330799 -0.00016883815 0.005298901 -306.32079 0 497200 -306.32079 -306.32079 4.5518482e-07 -2.7265394e-06 3.7486923e-06 3.4340151e-07 -306.32079 0 497233 -306.32079 -306.32079 -3.8147702e-07 -1.85719e-07 -1.376021e-06 4.1730891e-07 -306.32079 0 Loop time of 0.561953 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 = -306.319895003 -306.320793908 -306.320793908 Force two-norm initial, final = 0.319684 6.73521e-09 Force max component initial, final = 0.224084 1.63082e-09 Final line search alpha, max atom move = 1 1.63082e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49014 | 0.49014 | 0.49014 | 0.0 | 87.22 Neigh | 0.0053411 | 0.0053411 | 0.0053411 | 0.0 | 0.95 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 2.77 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.11 Other | | 0.05017 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497233 -306.33002 -306.33002 -105.56063 -187.43974 99.678926 -228.92107 -306.33002 0 497300 -306.33143 -306.33143 -5.8190912 -24.44491 10.158527 -3.1708899 -306.33143 0 497400 -306.33148 -306.33148 0.087870719 -0.065450166 -0.65924468 0.98830701 -306.33148 0 497500 -306.33148 -306.33148 -0.28225283 0.013701915 -0.21760564 -0.64285476 -306.33148 0 497600 -306.33148 -306.33148 -0.20374931 0.099033257 -0.55674177 -0.15353943 -306.33148 0 497693 -306.33148 -306.33148 0.0044636568 0.0039869735 0.0049594018 0.0044445952 -306.33148 0 Loop time of 0.428199 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 = -306.330015528 -306.331478434 -306.331478434 Force two-norm initial, final = 0.387639 9.23507e-06 Force max component initial, final = 0.27137 5.87608e-06 Final line search alpha, max atom move = 1 5.87608e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35254 | 0.35254 | 0.35254 | 0.0 | 82.33 Neigh | 0.025794 | 0.025794 | 0.025794 | 0.0 | 6.02 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 3.08 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.10 Other | | 0.0362 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 497693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497693 -306.34543 -306.34543 -117.16504 -159.87069 108.08567 -299.71011 -306.34543 0 497700 -306.3468 -306.3468 -31.256674 -24.919862 -39.366025 -29.484134 -306.3468 0 497800 -306.34752 -306.34752 0.1446722 -1.8144436 2.7485746 -0.50011438 -306.34752 0 497900 -306.34753 -306.34753 0.28909839 0.099192075 0.27928193 0.48882116 -306.34753 0 498000 -306.34753 -306.34753 0.4545092 0.85957296 0.22071577 0.28323886 -306.34753 0 498100 -306.34753 -306.34753 0.24819824 0.29914786 0.22274199 0.22270488 -306.34753 0 498200 -306.34753 -306.34753 0.15160648 0.18161077 0.1015023 0.17170637 -306.34753 0 498300 -306.34753 -306.34753 0.043174158 -0.037964651 -0.011382346 0.17886947 -306.34753 0 498400 -306.34753 -306.34753 0.0048373019 0.032094997 0.023453901 -0.041036992 -306.34753 0 498500 -306.34753 -306.34753 0.0026316585 -3.2777013e-05 0.0049129356 0.003014817 -306.34753 0 498583 -306.34753 -306.34753 -7.2882713e-05 -5.3990616e-05 -8.9141988e-05 -7.5515534e-05 -306.34753 0 Loop time of 0.74836 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.34543151 -306.347526117 -306.347526117 Force two-norm initial, final = 0.442531 1.59856e-07 Force max component initial, final = 0.355203 1.05587e-07 Final line search alpha, max atom move = 1 1.05587e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64444 | 0.64444 | 0.64444 | 0.0 | 86.11 Neigh | 0.017659 | 0.017659 | 0.017659 | 0.0 | 2.36 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 2.85 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.10 Other | | 0.06403 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 498583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498583 -306.3667 -306.3667 -122.63837 -109.80717 103.72792 -361.83586 -306.3667 0 498600 -306.36889 -306.36889 -49.683842 -65.67224 -36.619249 -46.760037 -306.36889 0 498700 -306.36936 -306.36936 1.1094748 0.040837315 2.503349 0.784238 -306.36936 0 498800 -306.36939 -306.36939 1.4051895 0.47887368 2.1688756 1.5678191 -306.36939 0 498900 -306.3694 -306.3694 1.0205806 1.9912642 0.64724032 0.4232374 -306.3694 0 499000 -306.3694 -306.3694 -1.4782439 -1.3141952 -1.5009365 -1.6195998 -306.3694 0 499100 -306.3694 -306.3694 -0.27092645 -0.32651727 -0.30210877 -0.18415332 -306.3694 0 499200 -306.3694 -306.3694 9.9273223e-05 -0.00087074764 -0.0055443375 0.0067129048 -306.3694 0 499300 -306.3694 -306.3694 -3.0719291e-08 2.1709244e-05 -1.3592678e-05 -8.2087234e-06 -306.3694 0 499400 -306.3694 -306.3694 1.0959196e-08 1.1116319e-08 1.1783923e-08 9.9773468e-09 -306.3694 0 499452 -306.3694 -306.3694 5.3611604e-09 6.8801166e-09 6.122173e-09 3.0811915e-09 -306.3694 0 Loop time of 0.761041 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.366698934 -306.369398901 -306.369398901 Force two-norm initial, final = 0.486238 1.26897e-11 Force max component initial, final = 0.428713 8.15007e-12 Final line search alpha, max atom move = 1 8.15007e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64071 | 0.64071 | 0.64071 | 0.0 | 84.19 Neigh | 0.031821 | 0.031821 | 0.031821 | 0.0 | 4.18 Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 3.01 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.10 Other | | 0.06464 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 499452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499452 -306.39402 -306.39402 -124.72154 -53.407751 87.564832 -408.32169 -306.39402 0 499500 -306.39694 -306.39694 6.5501803 6.4804581 3.1258378 10.044245 -306.39694 0 499600 -306.39713 -306.39713 -1.3722287 -3.6336755 -0.60741209 0.12440151 -306.39713 0 499700 -306.39715 -306.39715 0.10917554 0.14117893 0.11431912 0.072028574 -306.39715 0 499800 -306.39715 -306.39715 -0.063357613 -0.12530832 0.059846244 -0.12461076 -306.39715 0 499900 -306.39715 -306.39715 0.00028339697 2.6216241e-05 -0.00024514664 0.0010691213 -306.39715 0 499996 -306.39715 -306.39715 -1.5846548e-05 1.0994782e-05 -2.3860051e-05 -3.4674375e-05 -306.39715 0 Loop time of 0.510962 on 1 procs for 544 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.394022961 -306.397146874 -306.397146874 Force two-norm initial, final = 0.520513 1.97879e-07 Force max component initial, final = 0.483643 4.10823e-08 Final line search alpha, max atom move = 1 4.10823e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40956 | 0.40956 | 0.40956 | 0.0 | 80.15 Neigh | 0.043004 | 0.043004 | 0.043004 | 0.0 | 8.42 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 3.09 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.04201 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 499996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499996 -306.42636 -306.42636 -129.36736 -18.919329 61.591696 -430.77445 -306.42636 0 500000 -306.42692 -306.42692 -464.68133 -540.21131 -684.4453 -169.38738 -306.42692 0 500100 -306.42949 -306.42949 14.700674 27.629849 12.132249 4.3399231 -306.42949 0 500200 -306.42953 -306.42953 -0.51103091 -0.16005139 -5.3376429 3.9646016 -306.42953 0 500300 -306.42953 -306.42953 -0.59184746 -0.39272102 -0.26942284 -1.1133985 -306.42953 0 500400 -306.42953 -306.42953 0.24672039 0.20896792 0.28937951 0.24181374 -306.42953 0 500500 -306.42953 -306.42953 0.00034155706 0.00016530533 0.00038054849 0.00047881737 -306.42953 0 500600 -306.42953 -306.42953 1.4228672e-07 -3.6816401e-08 1.9988669e-07 2.6378989e-07 -306.42953 0 500700 -306.42953 -306.42953 3.1337891e-08 5.0084814e-08 -1.9380979e-08 6.3309838e-08 -306.42953 0 500800 -306.42953 -306.42953 6.7296027e-09 1.2137067e-08 9.259381e-09 -1.2076402e-09 -306.42953 0 500893 -306.42953 -306.42953 8.0623078e-10 1.8845019e-09 4.8802813e-10 4.6162363e-11 -306.42953 0 Loop time of 0.790919 on 1 procs for 897 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.426357024 -306.429530127 -306.429530127 Force two-norm initial, final = 0.536256 2.70783e-12 Force max component initial, final = 0.510073 2.23048e-12 Final line search alpha, max atom move = 1 2.23048e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66763 | 0.66763 | 0.66763 | 0.0 | 84.41 Neigh | 0.031497 | 0.031497 | 0.031497 | 0.0 | 3.98 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 2.99 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.10 Other | | 0.06717 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 500893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500893 -306.46058 -306.46058 -130.87712 -7.3473862 29.745307 -415.0293 -306.46058 0 500900 -306.4621 -306.4621 -28.211798 -23.489482 -28.796101 -32.349812 -306.4621 0 501000 -306.46317 -306.46317 -50.871848 -47.748914 -43.291761 -61.574869 -306.46317 0 501100 -306.46323 -306.46323 -0.22676779 -0.083915477 -0.40972377 -0.18666411 -306.46323 0 501200 -306.46323 -306.46323 -0.53156046 -0.36742157 -1.012561 -0.21469883 -306.46323 0 501300 -306.46323 -306.46323 -0.18098921 -0.19346903 -0.11374288 -0.23575571 -306.46323 0 501400 -306.46323 -306.46323 -5.5290903e-06 0.00016115104 7.1429981e-05 -0.0002491683 -306.46323 0 501500 -306.46323 -306.46323 0.00020206093 0.00027771084 0.00010408556 0.00022438638 -306.46323 0 501600 -306.46323 -306.46323 -2.3970656e-08 1.1335873e-09 -4.8156438e-08 -2.4889117e-08 -306.46323 0 501700 -306.46323 -306.46323 6.3856696e-08 5.9954032e-08 7.0163919e-08 6.1452138e-08 -306.46323 0 501703 -306.46323 -306.46323 3.6760248e-08 4.0209539e-08 3.7823975e-08 3.224723e-08 -306.46323 0 Loop time of 0.732107 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.460580411 -306.463234305 -306.463234305 Force two-norm initial, final = 0.510099 7.61471e-11 Force max component initial, final = 0.49127 4.75751e-11 Final line search alpha, max atom move = 1 4.75751e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61891 | 0.61891 | 0.61891 | 0.0 | 84.54 Neigh | 0.027311 | 0.027311 | 0.027311 | 0.0 | 3.73 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 2.98 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.10 Other | | 0.06318 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 501703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501703 -306.49167 -306.49167 -118.8115 -4.3742109 -2.7814299 -349.27885 -306.49167 0 501800 -306.49328 -306.49328 -1.6363679 0.054724186 -10.735255 5.7714274 -306.49328 0 501900 -306.4933 -306.4933 -2.3617696 -6.2632462 0.42943554 -1.2514981 -306.4933 0 502000 -306.4933 -306.4933 -0.38162682 -0.35516635 -0.47505595 -0.31465816 -306.4933 0 502100 -306.4933 -306.4933 -0.084378628 -0.053344716 -0.19233621 -0.0074549524 -306.4933 0 502200 -306.4933 -306.4933 0.0057284061 0.00099448643 0.062915255 -0.046724524 -306.4933 0 502300 -306.4933 -306.4933 -9.1431174e-05 5.0848787e-05 -0.00068076365 0.00035562134 -306.4933 0 502400 -306.4933 -306.4933 -8.8646564e-09 3.1197376e-07 8.8105406e-07 -1.2196218e-06 -306.4933 0 502500 -306.4933 -306.4933 6.4091785e-09 8.2539731e-08 -8.1539273e-08 1.8227077e-08 -306.4933 0 502600 -306.4933 -306.4933 5.3708962e-10 2.6641124e-10 1.0223381e-10 1.2426238e-09 -306.4933 0 502660 -306.4933 -306.4933 3.3557146e-09 8.2018024e-10 4.2083867e-09 5.0385768e-09 -306.4933 0 Loop time of 0.856235 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.491667261 -306.493300314 -306.493300314 Force two-norm initial, final = 0.425829 1.01816e-11 Force max component initial, final = 0.413316 5.96382e-12 Final line search alpha, max atom move = 1 5.96382e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72375 | 0.72375 | 0.72375 | 0.0 | 84.53 Neigh | 0.034153 | 0.034153 | 0.034153 | 0.0 | 3.99 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 2.83 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.07312 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 502660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502660 -306.51392 -306.51392 -91.456726 -9.2006744 -30.732673 -234.43683 -306.51392 0 502700 -306.51444 -306.51444 -3.7512466 15.599969 -18.563289 -8.2904201 -306.51444 0 502800 -306.51451 -306.51451 1.9982521 -0.84135233 3.9627878 2.8733208 -306.51451 0 502900 -306.51451 -306.51451 -0.14284397 -0.24567662 -0.21511243 0.032257131 -306.51451 0 503000 -306.51451 -306.51451 -0.0081236196 0.019498962 0.04122796 -0.085097782 -306.51451 0 503100 -306.51451 -306.51451 0.016444213 0.021485008 0.035722782 -0.0078751521 -306.51451 0 503200 -306.51451 -306.51451 -0.00041265894 -0.00039251548 -0.00025688502 -0.00058857633 -306.51451 0 503275 -306.51451 -306.51451 -1.2863044e-05 -5.4875967e-05 -4.3482891e-05 5.9769726e-05 -306.51451 0 Loop time of 0.559298 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.513924176 -306.514509211 -306.514509211 Force two-norm initial, final = 0.28585 2.48226e-07 Force max component initial, final = 0.277351 7.07204e-08 Final line search alpha, max atom move = 1 7.07204e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47235 | 0.47235 | 0.47235 | 0.0 | 84.45 Neigh | 0.020904 | 0.020904 | 0.020904 | 0.0 | 3.74 Comm | 0.016702 | 0.016702 | 0.016702 | 0.0 | 2.99 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.10 Other | | 0.04866 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503275 -306.52317 -306.52317 -55.247958 -21.016877 -53.962211 -90.764786 -306.52317 0 503300 -306.52322 -306.52322 3.6194358 16.694241 -21.493195 15.65726 -306.52322 0 503400 -306.52323 -306.52323 -1.2398923 -3.4743966 -0.073937282 -0.17134309 -306.52323 0 503500 -306.52324 -306.52324 -0.81961869 0.21792685 -1.5630519 -1.1137311 -306.52324 0 503600 -306.52324 -306.52324 -1.2728937 -0.80854174 -1.2550366 -1.7551028 -306.52324 0 503700 -306.52324 -306.52324 0.18787999 0.043792879 -0.12815185 0.64799896 -306.52324 0 503800 -306.52324 -306.52324 0.047593319 0.041258629 0.062230561 0.039290767 -306.52324 0 503839 -306.52324 -306.52324 0.007478923 0.00088910078 0.0097355488 0.01181212 -306.52324 0 Loop time of 0.483919 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 = -306.523171157 -306.523237362 -306.523237362 Force two-norm initial, final = 0.128743 1.81874e-05 Force max component initial, final = 0.107362 1.39722e-05 Final line search alpha, max atom move = 1 1.39722e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41852 | 0.41852 | 0.41852 | 0.0 | 86.48 Neigh | 0.0088534 | 0.0088534 | 0.0088534 | 0.0 | 1.83 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.90 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.04194 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 503839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503839 -306.51845 -306.51845 -19.143065 -35.516371 -74.862105 52.949281 -306.51845 0 503900 -306.51871 -306.51871 6.8332565 10.332083 -0.96451561 11.132202 -306.51871 0 504000 -306.51871 -306.51871 0.074166292 0.052609242 0.077132169 0.092757467 -306.51871 0 504100 -306.51871 -306.51871 -0.20755375 -0.16361873 -0.38089601 -0.078146505 -306.51871 0 504200 -306.51871 -306.51871 -0.041348178 -0.023404572 -0.036559972 -0.064079989 -306.51871 0 504300 -306.51871 -306.51871 -0.0099374354 -0.01334313 -0.01060013 -0.0058690461 -306.51871 0 504400 -306.51871 -306.51871 0.00028060815 8.722509e-05 0.00024170354 0.00051289582 -306.51871 0 504500 -306.51871 -306.51871 8.5854145e-05 0.00021050907 4.929322e-05 -2.239856e-06 -306.51871 0 504600 -306.51871 -306.51871 1.1269857e-06 1.1162637e-05 7.3487694e-06 -1.5130449e-05 -306.51871 0 504700 -306.51871 -306.51871 1.8226078e-09 -9.6139629e-09 4.2263507e-09 1.0855435e-08 -306.51871 0 504800 -306.51871 -306.51871 -1.1599632e-09 -1.1390073e-09 -1.3450481e-09 -9.9583432e-10 -306.51871 0 504850 -306.51871 -306.51871 8.9989474e-10 2.5031328e-09 -7.0440105e-10 9.009525e-10 -306.51871 0 Loop time of 0.850458 on 1 procs for 1011 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.51844971 -306.518707632 -306.518707632 Force two-norm initial, final = 0.130621 3.95772e-12 Force max component initial, final = 0.0885446 2.96071e-12 Final line search alpha, max atom move = 1 2.96071e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74306 | 0.74306 | 0.74306 | 0.0 | 87.37 Neigh | 0.0079985 | 0.0079985 | 0.0079985 | 0.0 | 0.94 Comm | 0.023654 | 0.023654 | 0.023654 | 0.0 | 2.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.10 Other | | 0.07472 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 504850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504850 -306.50198 -306.50198 12.473125 -45.104505 -93.240704 175.76458 -306.50198 0 504900 -306.50287 -306.50287 -5.8548373 -7.3866048 -5.2128735 -4.9650336 -306.50287 0 505000 -306.50289 -306.50289 -0.2325723 1.8389618 1.2090464 -3.7457251 -306.50289 0 505100 -306.50289 -306.50289 -0.60660113 -0.71024604 -0.70006867 -0.40948868 -306.50289 0 505200 -306.50289 -306.50289 -0.45113201 -0.40588638 -0.42194062 -0.52556903 -306.50289 0 505300 -306.50289 -306.50289 0.0070100705 -0.058756271 0.067081023 0.01270546 -306.50289 0 505400 -306.50289 -306.50289 5.702767e-05 -0.0005039909 0.00045467934 0.00022039456 -306.50289 0 505500 -306.50289 -306.50289 3.6700362e-06 -1.3194216e-05 1.3133044e-05 1.1071281e-05 -306.50289 0 505600 -306.50289 -306.50289 4.0068918e-07 1.0152613e-06 4.4247527e-07 -2.5566899e-07 -306.50289 0 505675 -306.50289 -306.50289 2.7110567e-08 8.9563604e-09 3.1363511e-08 4.1011829e-08 -306.50289 0 Loop time of 0.681698 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.501975135 -306.502892491 -306.502892491 Force two-norm initial, final = 0.263509 6.63842e-11 Force max component initial, final = 0.207888 4.84972e-11 Final line search alpha, max atom move = 1 4.84972e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57997 | 0.57997 | 0.57997 | 0.0 | 85.08 Neigh | 0.024841 | 0.024841 | 0.024841 | 0.0 | 3.64 Comm | 0.019583 | 0.019583 | 0.019583 | 0.0 | 2.87 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.10 Other | | 0.05649 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 505675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505675 -306.47779 -306.47779 42.942236 -34.494361 -106.62972 269.95079 -306.47779 0 505700 -306.47933 -306.47933 -6.1000718 17.907911 -32.860068 -3.3480591 -306.47933 0 505800 -306.47945 -306.47945 -2.3723873 -6.1156075 3.0040964 -4.0056509 -306.47945 0 505900 -306.47946 -306.47946 -0.028327002 0.25291826 -0.17927068 -0.15862858 -306.47946 0 506000 -306.47946 -306.47946 0.015577888 0.029730537 -0.29290378 0.30990691 -306.47946 0 506100 -306.47946 -306.47946 -0.014061319 -0.014028732 -0.047843811 0.019688587 -306.47946 0 506200 -306.47946 -306.47946 -8.5936081e-06 -0.00023850167 -0.00049730703 0.00071002788 -306.47946 0 506253 -306.47946 -306.47946 1.271474e-06 4.4176266e-06 -1.910445e-05 1.8501245e-05 -306.47946 0 Loop time of 0.53233 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.477793557 -306.479459848 -306.479459848 Force two-norm initial, final = 0.373186 3.43208e-08 Force max component initial, final = 0.319303 2.26032e-08 Final line search alpha, max atom move = 1 2.26032e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45403 | 0.45403 | 0.45403 | 0.0 | 85.29 Neigh | 0.015077 | 0.015077 | 0.015077 | 0.0 | 2.83 Comm | 0.015168 | 0.015168 | 0.015168 | 0.0 | 2.85 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.10 Other | | 0.04739 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506253 -306.45003 -306.45003 84.436461 22.359761 -111.85869 342.80832 -306.45003 0 506300 -306.4522 -306.4522 -41.247911 -15.062136 -72.366465 -36.315132 -306.4522 0 506400 -306.45231 -306.45231 -1.5595247 -1.9625689 -1.6557204 -1.0602849 -306.45231 0 506500 -306.45231 -306.45231 -0.05752611 -0.059286794 -0.059567427 -0.05372411 -306.45231 0 506600 -306.45231 -306.45231 -1.3794067e-05 -3.4755003e-05 5.2045023e-05 -5.867222e-05 -306.45231 0 506700 -306.45231 -306.45231 -5.1407355e-09 1.7374764e-07 -3.7358509e-07 1.8441524e-07 -306.45231 0 506735 -306.45231 -306.45231 4.7615409e-08 -1.3344573e-07 4.3791234e-07 -1.6162039e-07 -306.45231 0 Loop time of 0.442649 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 = -306.450034248 -306.45230927 -306.45230927 Force two-norm initial, final = 0.457198 5.82786e-10 Force max component initial, final = 0.405519 5.18216e-10 Final line search alpha, max atom move = 1 5.18216e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36703 | 0.36703 | 0.36703 | 0.0 | 82.92 Neigh | 0.024559 | 0.024559 | 0.024559 | 0.0 | 5.55 Comm | 0.013313 | 0.013313 | 0.013313 | 0.0 | 3.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.10 Other | | 0.0372 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 506735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506735 -306.42202 -306.42202 127.42538 100.12723 -108.5536 390.7025 -306.42202 0 506800 -306.42449 -306.42449 53.827454 61.555462 46.01052 53.916381 -306.42449 0 506900 -306.4246 -306.4246 0.19173048 0.067403196 0.14939447 0.35839378 -306.4246 0 507000 -306.4246 -306.4246 -0.58817626 -0.6451368 -0.46288387 -0.6565081 -306.4246 0 507100 -306.4246 -306.4246 0.0050448863 -0.0064261883 0.0033575658 0.018203282 -306.4246 0 507200 -306.4246 -306.4246 -0.0012817992 -0.00063809612 -0.0016599834 -0.001547318 -306.4246 0 507300 -306.4246 -306.4246 2.9553392e-06 7.1009522e-05 -1.2031602e-05 -5.0111903e-05 -306.4246 0 507400 -306.4246 -306.4246 7.7964256e-08 -2.0949003e-06 9.7749707e-07 1.351296e-06 -306.4246 0 507500 -306.4246 -306.4246 -7.9679709e-08 -2.1750635e-08 -1.5208234e-07 -6.5206151e-08 -306.4246 0 507600 -306.4246 -306.4246 -4.6088106e-08 -2.1390418e-08 -1.2302578e-07 6.1518813e-09 -306.4246 0 507700 -306.4246 -306.4246 -4.7264728e-09 -4.6449476e-09 -1.951001e-08 9.9755393e-09 -306.4246 0 507742 -306.4246 -306.4246 -1.4390852e-08 -1.9787481e-08 -1.3914971e-08 -9.4701047e-09 -306.4246 0 Loop time of 0.866334 on 1 procs for 1007 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.42201931 -306.424600828 -306.424600828 Force two-norm initial, final = 0.522814 3.2417e-11 Force max component initial, final = 0.462245 2.3414e-11 Final line search alpha, max atom move = 1 2.3414e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74676 | 0.74676 | 0.74676 | 0.0 | 86.20 Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 2.21 Comm | 0.025031 | 0.025031 | 0.025031 | 0.0 | 2.89 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.10 Other | | 0.07436 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 507742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507742 -306.3961 -306.3961 158.675 166.70585 -98.39007 407.70922 -306.3961 0 507800 -306.39855 -306.39855 -4.6693918 -3.3485044 -3.1320198 -7.5276513 -306.39855 0 507900 -306.39862 -306.39862 0.28755768 3.0951968 -3.1358854 0.90336165 -306.39862 0 508000 -306.39862 -306.39862 0.20730418 0.069355328 0.36216471 0.1903925 -306.39862 0 508100 -306.39862 -306.39862 -0.038649306 -0.079616535 -0.024066529 -0.012264854 -306.39862 0 508200 -306.39862 -306.39862 -0.0073870424 -0.025921234 0.0061576731 -0.0023975665 -306.39862 0 508300 -306.39862 -306.39862 -0.11461662 -0.15706581 -0.0923513 -0.09443275 -306.39862 0 508400 -306.39862 -306.39862 -0.0019173776 -0.00050421425 0.00049586449 -0.0057437829 -306.39862 0 508500 -306.39862 -306.39862 4.1893203e-05 0.00030779438 0.00026526878 -0.00044738355 -306.39862 0 508600 -306.39862 -306.39862 7.4087562e-08 1.4697675e-07 8.425675e-08 -8.9708153e-09 -306.39862 0 508700 -306.39862 -306.39862 -5.5303378e-08 -6.0761345e-08 -4.9323336e-08 -5.5825451e-08 -306.39862 0 508723 -306.39862 -306.39862 1.1881492e-08 1.6497629e-08 1.0662007e-08 8.4848415e-09 -306.39862 0 Loop time of 0.867438 on 1 procs for 981 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.396097548 -306.398624498 -306.398624498 Force two-norm initial, final = 0.559232 2.9369e-11 Force max component initial, final = 0.482467 1.95246e-11 Final line search alpha, max atom move = 1 1.95246e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74654 | 0.74654 | 0.74654 | 0.0 | 86.06 Neigh | 0.018099 | 0.018099 | 0.018099 | 0.0 | 2.09 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 2.95 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.11 Other | | 0.07605 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 508723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508723 -306.37379 -306.37379 183.02289 221.05986 -80.387217 408.39601 -306.37379 0 508800 -306.37599 -306.37599 -2.3106936 -2.9467077 -2.9378855 -1.0474874 -306.37599 0 508900 -306.37605 -306.37605 0.40124258 0.43337236 0.30982383 0.46053154 -306.37605 0 509000 -306.37605 -306.37605 0.83644543 1.4565779 -0.29392145 1.3466798 -306.37605 0 509100 -306.37605 -306.37605 0.1445415 0.1441584 0.13122627 0.15823984 -306.37605 0 509200 -306.37605 -306.37605 0.0010007045 0.00089529387 0.0040509142 -0.0019440944 -306.37605 0 509254 -306.37605 -306.37605 -0.0089478326 -0.011604322 -0.007359886 -0.0078792899 -306.37605 0 Loop time of 0.467051 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.373790235 -306.376054232 -306.376054232 Force two-norm initial, final = 0.578064 1.88129e-05 Force max component initial, final = 0.483402 1.37365e-05 Final line search alpha, max atom move = 1 1.37365e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39048 | 0.39048 | 0.39048 | 0.0 | 83.61 Neigh | 0.023244 | 0.023244 | 0.023244 | 0.0 | 4.98 Comm | 0.014086 | 0.014086 | 0.014086 | 0.0 | 3.02 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.10 Other | | 0.0387 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 509254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509254 -306.35605 -306.35605 203.403 262.44533 -57.435518 405.19918 -306.35605 0 509300 -306.35782 -306.35782 34.766745 61.393857 10.537903 32.368475 -306.35782 0 509400 -306.35798 -306.35798 -0.15715969 0.11065535 -0.74324975 0.16111533 -306.35798 0 509500 -306.35798 -306.35798 0.070984082 0.080151863 -0.11969977 0.25250015 -306.35798 0 509600 -306.35798 -306.35798 0.24584998 0.2408875 0.30122263 0.19543981 -306.35798 0 509700 -306.35798 -306.35798 -0.11657685 -0.10035538 -0.10265763 -0.14671754 -306.35798 0 509800 -306.35798 -306.35798 -0.14099216 -0.11710156 -0.14306571 -0.16280921 -306.35798 0 509900 -306.35798 -306.35798 -0.028180381 -0.030968042 -0.047295784 -0.0062773163 -306.35798 0 510000 -306.35798 -306.35798 0.0082635261 0.012298674 0.0071170088 0.005374895 -306.35798 0 510100 -306.35798 -306.35798 1.1733493e-06 -1.8378543e-07 1.9950897e-05 -1.6247064e-05 -306.35798 0 510170 -306.35798 -306.35798 5.2707707e-08 3.1582255e-06 -2.3311456e-07 -2.7669878e-06 -306.35798 0 Loop time of 0.798471 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356048245 -306.357978169 -306.357978169 Force two-norm initial, final = 0.590393 5.39765e-09 Force max component initial, final = 0.479755 3.73957e-09 Final line search alpha, max atom move = 1 3.73957e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69272 | 0.69272 | 0.69272 | 0.0 | 86.76 Neigh | 0.012952 | 0.012952 | 0.012952 | 0.0 | 1.62 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.73 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.10 Other | | 0.07001 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510170 -306.34313 -306.34313 204.26914 262.88787 -36.744767 386.66433 -306.34313 0 510200 -306.34441 -306.34441 8.5215464 9.7853781 5.7343529 10.044908 -306.34441 0 510300 -306.34462 -306.34462 5.6415466 6.1612733 3.7603813 7.0029852 -306.34462 0 510400 -306.34463 -306.34463 0.51009844 0.83282854 0.16736649 0.53010029 -306.34463 0 510500 -306.34463 -306.34463 0.17539849 0.10694412 0.31406802 0.10518333 -306.34463 0 510600 -306.34463 -306.34463 -0.31300582 -0.35300993 -0.30424139 -0.28176612 -306.34463 0 510700 -306.34463 -306.34463 0.0084686066 0.0082737922 0.00777573 0.0093562978 -306.34463 0 510800 -306.34463 -306.34463 -2.4564859e-06 -0.00032802191 0.00016435714 0.00015629531 -306.34463 0 510900 -306.34463 -306.34463 -6.1463734e-08 1.3098964e-07 2.0126555e-07 -5.1664639e-07 -306.34463 0 511000 -306.34463 -306.34463 -7.1758935e-09 -2.1900837e-09 -1.3175754e-08 -6.1618427e-09 -306.34463 0 511100 -306.34463 -306.34463 -1.0827758e-08 -1.1492979e-08 -1.3950818e-08 -7.0394762e-09 -306.34463 0 511178 -306.34463 -306.34463 3.0400332e-09 2.8645307e-09 1.2115816e-09 5.0439872e-09 -306.34463 0 Loop time of 0.899252 on 1 procs for 1008 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343134274 -306.344630295 -306.344630295 Force two-norm initial, final = 0.56535 7.81213e-12 Force max component initial, final = 0.457956 5.97391e-12 Final line search alpha, max atom move = 1 5.97391e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76827 | 0.76827 | 0.76827 | 0.0 | 85.43 Neigh | 0.02851 | 0.02851 | 0.02851 | 0.0 | 3.17 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 2.82 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.076 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 511178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511178 -306.33452 -306.33452 177.00101 211.94631 -15.878783 334.93552 -306.33452 0 511200 -306.33525 -306.33525 -20.348599 -83.908904 35.772392 -12.909285 -306.33525 0 511300 -306.33546 -306.33546 -3.6358522 -7.1510234 -7.8586693 4.1021359 -306.33546 0 511400 -306.33547 -306.33547 -1.3765695 -1.1435476 -1.9146342 -1.0715265 -306.33547 0 511500 -306.33547 -306.33547 -0.81778544 0.1840561 -1.3943149 -1.2430975 -306.33547 0 511600 -306.33547 -306.33547 0.17043041 0.14695579 0.15134629 0.21298916 -306.33547 0 511700 -306.33547 -306.33547 -0.029427301 -0.057357782 -0.045902829 0.014978708 -306.33547 0 511800 -306.33547 -306.33547 0.0097028072 -0.011633353 -0.0093380717 0.050079846 -306.33547 0 511900 -306.33547 -306.33547 -4.2379616e-05 0.0012540823 -0.0030946131 0.001713392 -306.33547 0 512000 -306.33547 -306.33547 0.00049084075 0.00058955285 0.0011831752 -0.00030020577 -306.33547 0 512010 -306.33547 -306.33547 -8.761233e-05 0.00076032865 -7.7119449e-05 -0.00094604619 -306.33547 0 Loop time of 0.730094 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.334522303 -306.335473004 -306.335473004 Force two-norm initial, final = 0.475841 1.51724e-06 Force max component initial, final = 0.396819 1.12081e-06 Final line search alpha, max atom move = 1 1.12081e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62466 | 0.62466 | 0.62466 | 0.0 | 85.56 Neigh | 0.022276 | 0.022276 | 0.022276 | 0.0 | 3.05 Comm | 0.020478 | 0.020478 | 0.020478 | 0.0 | 2.80 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.06177 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 512010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512010 -306.32902 -306.32902 125.47489 117.8489 4.8705498 253.70524 -306.32902 0 512100 -306.32945 -306.32945 -0.31763265 -0.68465398 1.1262582 -1.3945022 -306.32945 0 512200 -306.32945 -306.32945 0.026592774 0.2894915 0.0072139612 -0.21692714 -306.32945 0 512300 -306.32946 -306.32946 -0.1435186 -0.14499948 0.011302159 -0.29685849 -306.32946 0 512400 -306.32946 -306.32946 -2.7953465e-05 0.00013477152 -0.00054983218 0.00033120026 -306.32946 0 512480 -306.32946 -306.32946 -5.4878755e-05 0.00032118396 -0.00054596228 6.0142057e-05 -306.32946 0 Loop time of 0.438112 on 1 procs for 470 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.32901772 -306.329455111 -306.329455111 Force two-norm initial, final = 0.334248 7.57008e-07 Force max component initial, final = 0.300666 6.47227e-07 Final line search alpha, max atom move = 1 6.47227e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36059 | 0.36059 | 0.36059 | 0.0 | 82.31 Neigh | 0.027337 | 0.027337 | 0.027337 | 0.0 | 6.24 Comm | 0.013311 | 0.013311 | 0.013311 | 0.0 | 3.04 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.03637 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512480 -306.3255 -306.3255 66.03059 7.6410911 25.75906 164.69162 -306.3255 0 512500 -306.32559 -306.32559 -17.522888 -39.768455 -28.150577 15.35037 -306.32559 0 512600 -306.32564 -306.32564 0.92464396 2.1313674 -1.9066509 2.5492153 -306.32564 0 512700 -306.32564 -306.32564 -0.1831065 0.52534587 -0.83235221 -0.24231316 -306.32564 0 512800 -306.32564 -306.32564 -0.1781314 -0.11980902 -0.24219362 -0.17239155 -306.32564 0 512900 -306.32564 -306.32564 -0.018280337 -0.013593769 -0.024626651 -0.016620592 -306.32564 0 513000 -306.32564 -306.32564 3.5252932e-05 5.3272993e-05 4.2672647e-05 9.813155e-06 -306.32564 0 513091 -306.32564 -306.32564 8.2246513e-08 9.053321e-07 2.5490051e-07 -9.1349307e-07 -306.32564 0 Loop time of 0.547716 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.325503876 -306.325642944 -306.325642944 Force two-norm initial, final = 0.198799 2.2517e-09 Force max component initial, final = 0.195215 1.08271e-09 Final line search alpha, max atom move = 1 1.08271e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46941 | 0.46941 | 0.46941 | 0.0 | 85.70 Neigh | 0.014899 | 0.014899 | 0.014899 | 0.0 | 2.72 Comm | 0.015416 | 0.015416 | 0.015416 | 0.0 | 2.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.10 Other | | 0.04732 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 513091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513091 -306.32362 -306.32362 10.222998 -94.608073 47.43654 77.840528 -306.32362 0 513100 -306.32371 -306.32371 22.944938 25.144252 1.1304211 42.56014 -306.32371 0 513200 -306.32372 -306.32372 -0.05698136 -0.058396808 -0.14642742 0.033880152 -306.32372 0 513300 -306.32372 -306.32372 -0.060467454 0.11294275 0.056659399 -0.35100451 -306.32372 0 513400 -306.32372 -306.32372 -0.047803242 0.030916193 -0.014729157 -0.15959676 -306.32372 0 513500 -306.32372 -306.32372 -0.098273291 -0.060218973 -0.052962513 -0.18163839 -306.32372 0 513600 -306.32372 -306.32372 0.0037510191 0.00093160813 0.0033298553 0.006991594 -306.32372 0 513700 -306.32372 -306.32372 0.00032703443 0.00049493926 -0.00079654415 0.0012827082 -306.32372 0 513800 -306.32372 -306.32372 4.2588973e-06 -4.1626251e-05 -4.3109744e-05 9.7512687e-05 -306.32372 0 513849 -306.32372 -306.32372 2.9044943e-07 3.0998099e-07 3.0292612e-08 5.3107467e-07 -306.32372 0 Loop time of 0.677775 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 = -306.323622797 -306.323722716 -306.323722716 Force two-norm initial, final = 0.15959 1.66655e-09 Force max component initial, final = 0.112154 6.29501e-10 Final line search alpha, max atom move = 1 6.29501e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5915 | 0.5915 | 0.5915 | 0.0 | 87.27 Neigh | 0.0064023 | 0.0064023 | 0.0064023 | 0.0 | 0.94 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 2.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.10 Other | | 0.06052 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 513849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513849 -306.32383 -306.32383 -35.912609 -171.09105 69.124486 -5.7712617 -306.32383 0 513900 -306.32411 -306.32411 -0.32041959 0.99751856 2.3300028 -4.2887802 -306.32411 0 514000 -306.32411 -306.32411 0.0060744753 -0.038946577 0.030192617 0.026977386 -306.32411 0 514100 -306.32411 -306.32411 0.0016150445 0.0006504248 -0.0037641394 0.0079588482 -306.32411 0 514200 -306.32411 -306.32411 0.0035009214 0.0040774287 0.0024897389 0.0039355966 -306.32411 0 514300 -306.32411 -306.32411 -5.0675913e-06 -5.5692717e-06 -5.7440225e-06 -3.8894797e-06 -306.32411 0 514400 -306.32411 -306.32411 4.5015221e-08 5.5394317e-10 1.1609454e-07 1.8397179e-08 -306.32411 0 514485 -306.32411 -306.32411 1.3282829e-09 -1.5615782e-09 1.630831e-09 3.9155959e-09 -306.32411 0 Loop time of 0.533513 on 1 procs for 636 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 = -306.323829015 -306.324114957 -306.324114957 Force two-norm initial, final = 0.227067 5.59519e-12 Force max component initial, final = 0.202823 4.64131e-12 Final line search alpha, max atom move = 1 4.64131e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46832 | 0.46832 | 0.46832 | 0.0 | 87.78 Neigh | 0.0037582 | 0.0037582 | 0.0037582 | 0.0 | 0.70 Comm | 0.014644 | 0.014644 | 0.014644 | 0.0 | 2.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.04613 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514485 -306.32724 -306.32724 -70.521684 -212.16164 87.838083 -87.241491 -306.32724 0 514500 -306.32782 -306.32782 -2.8445369 7.3886239 -15.451488 -0.47074693 -306.32782 0 514600 -306.32788 -306.32788 0.10759309 -0.79472381 0.64326408 0.47423898 -306.32788 0 514700 -306.32789 -306.32789 0.084602674 0.081886384 0.087620527 0.084301112 -306.32789 0 514800 -306.32789 -306.32789 0.0014591677 0.0034713647 -0.0028336575 0.0037397959 -306.32789 0 514900 -306.32789 -306.32789 -0.00013796808 3.3758737e-05 -0.00021575263 -0.00023191036 -306.32789 0 515000 -306.32789 -306.32789 -3.8421157e-08 -1.4590189e-08 -3.1442596e-08 -6.9230687e-08 -306.32789 0 515100 -306.32789 -306.32789 1.0483438e-09 -1.5367351e-09 1.4455082e-09 3.2362581e-09 -306.32789 0 515176 -306.32789 -306.32789 8.8732581e-10 1.2711339e-09 5.6958527e-10 8.2125826e-10 -306.32789 0 Loop time of 0.592326 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.327236477 -306.32788549 -306.32788549 Force two-norm initial, final = 0.303153 3.38244e-12 Force max component initial, final = 0.251491 1.507e-12 Final line search alpha, max atom move = 1 1.507e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51759 | 0.51759 | 0.51759 | 0.0 | 87.38 Neigh | 0.0051727 | 0.0051727 | 0.0051727 | 0.0 | 0.87 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 2.84 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.10 Other | | 0.05203 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 515176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515176 -306.33522 -306.33522 -94.381136 -218.20704 101.95005 -166.88642 -306.33522 0 515200 -306.33626 -306.33626 -57.845332 -88.341506 -20.750234 -64.444254 -306.33626 0 515300 -306.33636 -306.33636 -0.51656932 0.136374 0.91321013 -2.5992921 -306.33636 0 515400 -306.33636 -306.33636 0.025164493 0.14036367 0.02357887 -0.088449059 -306.33636 0 515500 -306.33636 -306.33636 0.029096116 -0.027522078 0.10089283 0.013917591 -306.33636 0 515600 -306.33636 -306.33636 0.0015856546 0.0048057088 2.337453e-06 -5.1082621e-05 -306.33636 0 515700 -306.33636 -306.33636 -0.00099314365 -0.0012057665 -0.0004698825 -0.0013037819 -306.33636 0 515800 -306.33636 -306.33636 -1.0915567e-05 -1.1057311e-05 -1.7726063e-05 -3.9633264e-06 -306.33636 0 515900 -306.33636 -306.33636 -2.2673353e-05 -2.1593541e-05 -2.5006048e-05 -2.1420472e-05 -306.33636 0 516000 -306.33636 -306.33636 3.1800693e-08 2.4052939e-09 5.5164436e-08 3.7832348e-08 -306.33636 0 516100 -306.33636 -306.33636 1.3433583e-09 1.4186608e-09 7.0380392e-10 1.9076103e-09 -306.33636 0 516138 -306.33636 -306.33636 1.801631e-09 7.9384829e-09 -3.901009e-09 1.3674191e-09 -306.33636 0 Loop time of 0.815216 on 1 procs for 962 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.33522027 -306.336364313 -306.336364313 Force two-norm initial, final = 0.362793 1.14486e-11 Force max component initial, final = 0.258618 9.40946e-12 Final line search alpha, max atom move = 1 9.40946e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69377 | 0.69377 | 0.69377 | 0.0 | 85.10 Neigh | 0.024955 | 0.024955 | 0.024955 | 0.0 | 3.06 Comm | 0.024551 | 0.024551 | 0.024551 | 0.0 | 3.01 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.07092 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 516138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516138 -306.34865 -306.34865 -107.61161 -195.1629 113.70851 -241.38045 -306.34865 0 516200 -306.35032 -306.35032 1.3585942 0.99320319 0.39282644 2.689753 -306.35032 0 516300 -306.35035 -306.35035 0.27640905 0.6947922 -1.2883381 1.422773 -306.35035 0 516400 -306.35036 -306.35036 -0.21851298 -0.16664943 -0.24512013 -0.24376938 -306.35036 0 516500 -306.35036 -306.35036 0.16842671 -1.0129 0.47456122 1.0436189 -306.35036 0 516600 -306.35036 -306.35036 0.0011578589 0.00011753597 0.0011665 0.0021895408 -306.35036 0 516700 -306.35036 -306.35036 -2.4954183e-05 -0.00032401381 0.00079047325 -0.00054132199 -306.35036 0 516800 -306.35036 -306.35036 -6.0433415e-05 -8.1567604e-05 -4.9060877e-05 -5.0671766e-05 -306.35036 0 516900 -306.35036 -306.35036 -4.8743341e-08 5.1219497e-07 -3.7255228e-07 -2.8587271e-07 -306.35036 0 516903 -306.35036 -306.35036 2.2857466e-07 -2.0639386e-06 1.3644614e-06 1.3852012e-06 -306.35036 0 Loop time of 0.650625 on 1 procs for 765 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.348648066 -306.350355405 -306.350355405 Force two-norm initial, final = 0.410026 3.39203e-09 Force max component initial, final = 0.286024 2.44564e-09 Final line search alpha, max atom move = 1 2.44564e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55569 | 0.55569 | 0.55569 | 0.0 | 85.41 Neigh | 0.017172 | 0.017172 | 0.017172 | 0.0 | 2.64 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 3.02 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.0573 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 516903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516903 -306.36774 -306.36774 -109.31535 -143.61445 119.64905 -303.98065 -306.36774 0 517000 -306.36991 -306.36991 7.3949809 6.5147738 7.4100226 8.2601464 -306.36991 0 517100 -306.36996 -306.36996 1.5837668 1.6754887 1.2201048 1.8557068 -306.36996 0 517200 -306.36996 -306.36996 -0.21070058 -0.033304456 -0.38464465 -0.21415264 -306.36996 0 517300 -306.36996 -306.36996 0.52345273 0.31266317 0.64582341 0.6118716 -306.36996 0 517400 -306.36996 -306.36996 0.026806191 0.019486344 0.035781601 0.025150628 -306.36996 0 517500 -306.36996 -306.36996 0.0012591266 0.0022650633 0.005961687 -0.0044493703 -306.36996 0 517600 -306.36996 -306.36996 0.0030819422 0.0035017259 0.0032221034 0.0025219973 -306.36996 0 517696 -306.36996 -306.36996 2.8851616e-06 7.9479906e-06 -9.0097024e-06 9.7171967e-06 -306.36996 0 Loop time of 0.680533 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 = -306.367735616 -306.369957498 -306.369957498 Force two-norm initial, final = 0.442712 2.66527e-08 Force max component initial, final = 0.36011 1.15133e-08 Final line search alpha, max atom move = 1 1.15133e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57068 | 0.57068 | 0.57068 | 0.0 | 83.86 Neigh | 0.029302 | 0.029302 | 0.029302 | 0.0 | 4.31 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 3.06 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.05889 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 517696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517696 -306.39219 -306.39219 -101.79199 -73.823077 115.46381 -347.01671 -306.39219 0 517700 -306.39269 -306.39269 -437.7931 -419.56711 -702.9253 -190.88688 -306.39269 0 517800 -306.39462 -306.39462 -6.9686806 -6.968019 -8.369124 -5.5688988 -306.39462 0 517900 -306.39472 -306.39472 0.41460184 0.49212912 0.39412805 0.35754836 -306.39472 0 518000 -306.39472 -306.39472 0.19566668 0.33724809 0.11610475 0.13364719 -306.39472 0 518100 -306.39472 -306.39472 -0.0028635336 0.051815214 -0.010182733 -0.050223082 -306.39472 0 518200 -306.39472 -306.39472 -2.8901434e-05 -2.4248628e-05 -7.2555654e-05 1.009998e-05 -306.39472 0 518300 -306.39472 -306.39472 -5.9115372e-07 -6.3279029e-07 -5.6599667e-07 -5.7467419e-07 -306.39472 0 518400 -306.39472 -306.39472 1.6639956e-08 2.2375002e-08 1.4365049e-08 1.3179818e-08 -306.39472 0 518416 -306.39472 -306.39472 -1.3714275e-09 3.2888526e-10 -8.1975312e-10 -3.6234145e-09 -306.39472 0 Loop time of 0.62769 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.392189773 -306.394716733 -306.394716733 Force two-norm initial, final = 0.461823 4.75174e-12 Force max component initial, final = 0.410977 4.29238e-12 Final line search alpha, max atom move = 1 4.29238e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52379 | 0.52379 | 0.52379 | 0.0 | 83.45 Neigh | 0.029582 | 0.029582 | 0.029582 | 0.0 | 4.71 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 3.08 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.11 Other | | 0.05417 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 518416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518416 -306.42066 -306.42066 -92.140344 -13.643773 100.04565 -362.82291 -306.42066 0 518500 -306.42307 -306.42307 0.16548471 1.8149021 -1.870788 0.5523401 -306.42307 0 518600 -306.42312 -306.42312 -0.0088453939 -0.13570142 0.014385265 0.094779976 -306.42312 0 518700 -306.42312 -306.42312 0.0047789558 -0.16311249 -0.90377596 1.0812253 -306.42312 0 518767 -306.42313 -306.42313 -0.10690821 -0.10461856 -0.11097421 -0.10513186 -306.42313 0 Loop time of 0.326054 on 1 procs for 351 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 = -306.420664538 -306.423125057 -306.423125057 Force two-norm initial, final = 0.463939 0.000263423 Force max component initial, final = 0.429572 0.000131319 Final line search alpha, max atom move = 1 0.000131319 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2684 | 0.2684 | 0.2684 | 0.0 | 82.32 Neigh | 0.018618 | 0.018618 | 0.018618 | 0.0 | 5.71 Comm | 0.010007 | 0.010007 | 0.010007 | 0.0 | 3.07 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.10 Other | | 0.02863 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 518767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518767 -306.45001 -306.45001 -84.143091 14.566226 75.48402 -342.47952 -306.45001 0 518800 -306.45169 -306.45169 -0.2881263 29.868169 -24.41055 -6.3219983 -306.45169 0 518900 -306.45193 -306.45193 -0.31480381 -0.97395308 -0.55073912 0.58028077 -306.45193 0 519000 -306.45193 -306.45193 -0.3181729 0.58976451 -0.80352086 -0.74076234 -306.45193 0 519100 -306.45193 -306.45193 -0.013803131 0.019706522 -0.0140318 -0.047084116 -306.45193 0 519200 -306.45193 -306.45193 -1.1770309e-05 -1.6781851e-05 2.5701346e-06 -2.1099211e-05 -306.45193 0 519277 -306.45193 -306.45193 5.5853924e-07 8.0692979e-07 -2.4081477e-07 1.1095027e-06 -306.45193 0 Loop time of 0.439443 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.450005389 -306.451932272 -306.451932272 Force two-norm initial, final = 0.429923 2.17909e-09 Force max component initial, final = 0.405374 1.31369e-09 Final line search alpha, max atom move = 1 1.31369e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36078 | 0.36078 | 0.36078 | 0.0 | 82.10 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 6.26 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 3.09 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Other | | 0.03705 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 519277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519277 -306.47543 -306.47543 -68.177199 25.500316 46.348553 -276.38047 -306.47543 0 519300 -306.4763 -306.4763 -0.92484308 68.196878 -80.829463 9.8580558 -306.4763 0 519400 -306.47649 -306.47649 -2.9794089 -0.48867161 -0.45471899 -7.9948362 -306.47649 0 519500 -306.47649 -306.47649 -1.347068 -1.2236073 -0.17774578 -2.639851 -306.47649 0 519600 -306.47649 -306.47649 -1.5831915 -2.3724462 0.31057605 -2.6877042 -306.47649 0 519700 -306.47649 -306.47649 0.33230106 0.55895102 0.36026299 0.077689171 -306.47649 0 519800 -306.47649 -306.47649 0.60277332 1.1745264 -0.0085693206 0.64236288 -306.47649 0 519900 -306.47649 -306.47649 0.11803372 0.073672316 0.10073461 0.17969422 -306.47649 0 520000 -306.47649 -306.47649 0.0069552005 -0.00030869635 0.022155687 -0.00098138895 -306.47649 0 520100 -306.47649 -306.47649 -0.00072812101 -0.0030405366 0.0013226545 -0.00046648094 -306.47649 0 520200 -306.47649 -306.47649 5.3681422e-05 5.7427275e-05 3.7330159e-05 6.6286833e-05 -306.47649 0 520300 -306.47649 -306.47649 -9.4032097e-09 1.5911433e-07 8.8993521e-08 -2.7631748e-07 -306.47649 0 520400 -306.47649 -306.47649 6.2676448e-09 2.9097552e-09 6.6925983e-09 9.2005809e-09 -306.47649 0 520446 -306.47649 -306.47649 7.0933196e-10 1.8174065e-09 2.4054544e-09 -2.0948651e-09 -306.47649 0 Loop time of 0.953069 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475434579 -306.476493313 -306.476493313 Force two-norm initial, final = 0.342172 5.9303e-12 Force max component initial, final = 0.327057 2.84562e-12 Final line search alpha, max atom move = 1 2.84562e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81559 | 0.81559 | 0.81559 | 0.0 | 85.58 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 2.59 Comm | 0.027932 | 0.027932 | 0.027932 | 0.0 | 2.93 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.11 Other | | 0.08361 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 520446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520446 -306.49201 -306.49201 -43.32297 24.17619 16.028652 -170.17375 -306.49201 0 520500 -306.49228 -306.49228 0.017808498 0.75740238 -1.2320134 0.52803647 -306.49228 0 520600 -306.4923 -306.4923 -0.030159373 -2.1735475 1.3576202 0.72544926 -306.4923 0 520700 -306.4923 -306.4923 -0.0039356046 -0.073724478 0.065104098 -0.0031864338 -306.4923 0 520800 -306.4923 -306.4923 0.095724564 -0.086262868 0.018883287 0.35455327 -306.4923 0 520900 -306.4923 -306.4923 -0.034430471 -0.039846102 -0.036500033 -0.026945277 -306.4923 0 521000 -306.4923 -306.4923 0.00011315027 9.1025176e-05 0.00031083876 -6.2413125e-05 -306.4923 0 521080 -306.4923 -306.4923 -0.00048091811 5.5577347e-05 -0.00079174834 -0.00070658335 -306.4923 0 Loop time of 0.55172 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.492009861 -306.492296982 -306.492296982 Force two-norm initial, final = 0.207319 1.26135e-06 Force max component initial, final = 0.201341 9.36605e-07 Final line search alpha, max atom move = 1 9.36605e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46719 | 0.46719 | 0.46719 | 0.0 | 84.68 Neigh | 0.017655 | 0.017655 | 0.017655 | 0.0 | 3.20 Comm | 0.016887 | 0.016887 | 0.016887 | 0.0 | 3.06 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.10 Other | | 0.04933 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 521080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521080 -306.49653 -306.49653 -13.515079 12.535528 -12.295045 -40.78572 -306.49653 0 521100 -306.49658 -306.49658 0.6771091 0.68056068 1.523566 -0.1727994 -306.49658 0 521200 -306.49659 -306.49659 -0.26139442 -0.39051368 -0.13501652 -0.25865307 -306.49659 0 521300 -306.49659 -306.49659 -0.62946905 -0.20269629 -1.266111 -0.41959986 -306.49659 0 521400 -306.49659 -306.49659 -0.31887254 -0.4186463 -0.21258871 -0.3253826 -306.49659 0 521500 -306.49659 -306.49659 -0.14365389 -0.43896006 -0.077436183 0.085434566 -306.49659 0 521600 -306.49659 -306.49659 -0.11784445 -0.10660442 -0.10680309 -0.14012583 -306.49659 0 521700 -306.49659 -306.49659 -0.0022878903 -0.0080733237 -0.0041002046 0.0053098574 -306.49659 0 521800 -306.49659 -306.49659 -0.016774951 0.014416103 -0.0030980305 -0.061642926 -306.49659 0 521900 -306.49659 -306.49659 -2.1182823e-06 1.2374269e-05 4.6749177e-06 -2.3404034e-05 -306.49659 0 522000 -306.49659 -306.49659 -1.0096803e-08 -3.8552068e-09 -9.3862723e-09 -1.704893e-08 -306.49659 0 522100 -306.49659 -306.49659 1.2001391e-08 7.1839234e-08 -1.9068347e-08 -1.6766713e-08 -306.49659 0 522165 -306.49659 -306.49659 -4.8215578e-09 -2.7674852e-09 -4.0479884e-09 -7.6491999e-09 -306.49659 0 Loop time of 0.912804 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.496525835 -306.49658887 -306.49658887 Force two-norm initial, final = 0.0602806 1.17415e-11 Force max component initial, final = 0.0482509 9.04959e-12 Final line search alpha, max atom move = 1 9.04959e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79634 | 0.79634 | 0.79634 | 0.0 | 87.24 Neigh | 0.0055282 | 0.0055282 | 0.0055282 | 0.0 | 0.61 Comm | 0.025516 | 0.025516 | 0.025516 | 0.0 | 2.80 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.11 Other | | 0.08417 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 522165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522165 -306.48878 -306.48878 14.993019 -4.7972847 -37.971431 87.747772 -306.48878 0 522200 -306.48923 -306.48923 0.62348853 -1.4361602 3.3936445 -0.087018742 -306.48923 0 522300 -306.48925 -306.48925 -0.27331675 -0.51377748 -0.22152492 -0.084647843 -306.48925 0 522400 -306.48925 -306.48925 -0.14987844 0.089386165 -0.38493313 -0.15408837 -306.48925 0 522500 -306.48925 -306.48925 -0.014860963 -0.0082069211 0.064809659 -0.10118563 -306.48925 0 522600 -306.48925 -306.48925 -0.0015815625 -0.00054999739 -0.0014677831 -0.0027269069 -306.48925 0 522700 -306.48925 -306.48925 -1.2592678e-05 -2.468282e-05 2.220294e-05 -3.5298154e-05 -306.48925 0 522800 -306.48925 -306.48925 3.6029331e-08 2.634252e-08 6.1383158e-08 2.0362314e-08 -306.48925 0 522900 -306.48925 -306.48925 4.7667966e-09 -6.2007237e-09 2.5022781e-08 -4.5216679e-09 -306.48925 0 522935 -306.48925 -306.48925 -9.3339126e-09 -2.3070629e-08 -9.307978e-10 -4.0003107e-09 -306.48925 0 Loop time of 0.614485 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.488775084 -306.489251916 -306.489251916 Force two-norm initial, final = 0.137756 3.29137e-11 Force max component initial, final = 0.103807 2.72953e-11 Final line search alpha, max atom move = 1 2.72953e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5246 | 0.5246 | 0.5246 | 0.0 | 85.37 Neigh | 0.017364 | 0.017364 | 0.017364 | 0.0 | 2.83 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 2.95 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.10 Other | | 0.05361 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 522935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522935 -306.47126 -306.47126 36.990079 -21.387049 -61.693071 194.05036 -306.47126 0 523000 -306.47248 -306.47248 -3.7761236 -5.280854 -1.9505865 -4.0969302 -306.47248 0 523100 -306.4725 -306.4725 -0.57532778 -1.1819686 -0.62017862 0.076163862 -306.4725 0 523200 -306.4725 -306.4725 0.089543393 0.13554005 0.48555267 -0.35246254 -306.4725 0 523300 -306.4725 -306.4725 0.0002481724 0.0073157692 -0.0026996855 -0.0038715665 -306.4725 0 523385 -306.4725 -306.4725 -8.0446433e-05 -0.0033237595 0.00064364838 0.0024387718 -306.4725 0 Loop time of 0.398665 on 1 procs for 450 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.471260338 -306.472497098 -306.472497098 Force two-norm initial, final = 0.271129 5.0143e-06 Force max component initial, final = 0.229577 3.93297e-06 Final line search alpha, max atom move = 1 3.93297e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34023 | 0.34023 | 0.34023 | 0.0 | 85.34 Neigh | 0.0099411 | 0.0099411 | 0.0099411 | 0.0 | 2.49 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 2.90 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.11 Other | | 0.03645 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 523385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523385 -306.44783 -306.44783 52.741219 -28.783478 -82.40708 269.41421 -306.44783 0 523400 -306.44958 -306.44958 -40.206489 -36.516603 -52.260441 -31.842424 -306.44958 0 523500 -306.44978 -306.44978 2.6370652 -16.549689 23.81872 0.64216463 -306.44978 0 523600 -306.44978 -306.44978 -0.30184599 -0.31592104 -0.16625548 -0.42336145 -306.44978 0 523700 -306.44978 -306.44978 -0.17269494 -0.35913982 -0.021108501 -0.1378365 -306.44978 0 523800 -306.44978 -306.44978 -0.052167382 -0.042089589 -0.066607314 -0.047805242 -306.44978 0 523900 -306.44978 -306.44978 -0.0069024707 -0.032822237 0.052088806 -0.039973981 -306.44978 0 524000 -306.44978 -306.44978 -0.001972341 -0.0019658895 -0.0019035143 -0.0020476192 -306.44978 0 524100 -306.44978 -306.44978 -2.312616e-05 -0.00015167302 0.00011664971 -3.4355173e-05 -306.44978 0 524184 -306.44978 -306.44978 -6.3889943e-06 -7.0655452e-06 -6.5317424e-06 -5.5696952e-06 -306.44978 0 Loop time of 0.71526 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.447829433 -306.449781325 -306.449781325 Force two-norm initial, final = 0.367992 1.37728e-08 Force max component initial, final = 0.318771 8.36179e-09 Final line search alpha, max atom move = 1 8.36179e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61153 | 0.61153 | 0.61153 | 0.0 | 85.50 Neigh | 0.016205 | 0.016205 | 0.016205 | 0.0 | 2.27 Comm | 0.020726 | 0.020726 | 0.020726 | 0.0 | 2.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.10 Other | | 0.0659 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 524184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524184 -306.4222 -306.4222 73.699556 -2.8451803 -97.291065 321.23491 -306.4222 0 524200 -306.42433 -306.42433 -60.593583 -8.8805624 -112.78222 -60.117968 -306.42433 0 524300 -306.42462 -306.42462 -8.2861705 1.5990906 -19.248654 -7.2089485 -306.42462 0 524400 -306.42463 -306.42463 -0.19401369 -0.31033138 -0.13389803 -0.13781166 -306.42463 0 524500 -306.42463 -306.42463 -0.60379921 -0.47014714 0.052209971 -1.3934605 -306.42463 0 524600 -306.42463 -306.42463 -0.0013059483 -0.042764153 0.0082122808 0.030634027 -306.42463 0 524700 -306.42463 -306.42463 0.042866237 0.046417091 0.05932637 0.022855251 -306.42463 0 524800 -306.42463 -306.42463 -0.049170179 -0.052588307 -0.046695915 -0.048226315 -306.42463 0 524900 -306.42463 -306.42463 0.044493111 0.0036360949 0.16332926 -0.033486018 -306.42463 0 525000 -306.42463 -306.42463 -5.1491783e-05 2.8528355e-05 -6.0479637e-05 -0.00012252407 -306.42463 0 525075 -306.42463 -306.42463 -1.7767512e-05 -4.3087963e-05 1.3143294e-05 -2.3357867e-05 -306.42463 0 Loop time of 0.747105 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.42220256 -306.424626766 -306.424626766 Force two-norm initial, final = 0.431746 8.99957e-08 Force max component initial, final = 0.380135 5.09993e-08 Final line search alpha, max atom move = 1 5.09993e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63962 | 0.63962 | 0.63962 | 0.0 | 85.61 Neigh | 0.018335 | 0.018335 | 0.018335 | 0.0 | 2.45 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 2.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.06635 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 525075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525075 -306.40027 -306.40027 176.54253 65.956623 85.267063 378.40389 -306.40027 0 525100 -306.40175 -306.40175 -21.53764 -69.417353 -18.10537 22.909802 -306.40175 0 525200 -306.40192 -306.40192 -4.5839988 -5.2724578 -2.7222935 -5.7572451 -306.40192 0 525300 -306.40192 -306.40192 0.40393599 0.15750806 0.47517585 0.57912406 -306.40192 0 525400 -306.40193 -306.40193 0.46895749 -0.41350691 0.71908052 1.1012989 -306.40193 0 525500 -306.40193 -306.40193 0.58799698 0.61989803 0.24865285 0.89544006 -306.40193 0 525600 -306.40193 -306.40193 0.058638746 0.069073937 0.10772495 -0.00088265166 -306.40193 0 525700 -306.40193 -306.40193 0.0032650735 0.0061469064 -0.00063150124 0.0042798154 -306.40193 0 525766 -306.40193 -306.40193 0.01217191 0.019116405 0.0018169522 0.015582372 -306.40193 0 Loop time of 0.596278 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.400267732 -306.401925976 -306.401925976 Force two-norm initial, final = 0.480085 3.13071e-05 Force max component initial, final = 0.447859 2.26335e-05 Final line search alpha, max atom move = 1 2.26335e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4887 | 0.4887 | 0.4887 | 0.0 | 81.96 Neigh | 0.038217 | 0.038217 | 0.038217 | 0.0 | 6.41 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 3.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.10 Other | | 0.05031 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 98 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525766 -306.37642 -306.37642 103.89455 59.248191 -94.484277 346.91973 -306.37642 0 525800 -306.37898 -306.37898 3.87376 11.282254 9.5701928 -9.2311667 -306.37898 0 525900 -306.37911 -306.37911 0.053499236 0.56949287 -0.26743525 -0.14155992 -306.37911 0 526000 -306.37911 -306.37911 -0.12437688 -0.10144863 0.11539755 -0.38707956 -306.37911 0 526100 -306.37911 -306.37911 -0.028537675 -0.046338375 -0.068515005 0.029240357 -306.37911 0 526200 -306.37911 -306.37911 -0.00027303464 -9.1808282e-05 -0.0015075158 0.00078022013 -306.37911 0 526300 -306.37911 -306.37911 -0.001297448 -0.00098661693 -0.0013256534 -0.0015800738 -306.37911 0 526400 -306.37911 -306.37911 -7.8652375e-06 -9.1638262e-06 -1.1940211e-05 -2.4916755e-06 -306.37911 0 526500 -306.37911 -306.37911 -7.5560894e-07 -1.1999912e-06 -2.6960967e-07 -7.9722595e-07 -306.37911 0 526600 -306.37911 -306.37911 3.822068e-09 6.6646119e-10 1.0719915e-08 7.9828378e-11 -306.37911 0 526689 -306.37911 -306.37911 5.2394637e-11 5.7187191e-10 6.2027406e-10 -1.0349621e-09 -306.37911 0 Loop time of 0.793918 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.37642237 -306.379112009 -306.379112009 Force two-norm initial, final = 0.466521 1.81335e-12 Force max component initial, final = 0.410716 1.22508e-12 Final line search alpha, max atom move = 1 1.22508e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66828 | 0.66828 | 0.66828 | 0.0 | 84.17 Neigh | 0.031866 | 0.031866 | 0.031866 | 0.0 | 4.01 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 2.96 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.11 Other | | 0.06925 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 80 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 : 526689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526689 -306.35635 -306.35635 127.54677 119.23083 -94.950627 358.36011 -306.35635 0 526700 -306.3584 -306.3584 -101.16611 -60.746757 -156.57003 -86.181534 -306.3584 0 526800 -306.35882 -306.35882 -6.014678 3.2775017 -10.313218 -11.008317 -306.35882 0 526900 -306.35884 -306.35884 0.13161634 0.4866116 0.11518526 -0.20694785 -306.35884 0 527000 -306.35884 -306.35884 -0.070883961 -0.11195337 -0.050333682 -0.050364835 -306.35884 0 527100 -306.35884 -306.35884 -0.00017778666 -0.0064170823 0.0033900276 0.0024936947 -306.35884 0 527200 -306.35884 -306.35884 -5.2373086e-07 -6.4901349e-06 9.4006372e-06 -4.481695e-06 -306.35884 0 527300 -306.35884 -306.35884 6.0482287e-08 5.5684518e-08 6.2838964e-08 6.2923378e-08 -306.35884 0 527385 -306.35884 -306.35884 -2.3442558e-09 -5.6749385e-09 -4.9885603e-10 -8.58973e-10 -306.35884 0 Loop time of 0.580688 on 1 procs for 696 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 = -306.356350887 -306.358840642 -306.358840642 Force two-norm initial, final = 0.490985 7.25565e-12 Force max component initial, final = 0.424351 6.72088e-12 Final line search alpha, max atom move = 1 6.72088e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49928 | 0.49928 | 0.49928 | 0.0 | 85.98 Neigh | 0.012718 | 0.012718 | 0.012718 | 0.0 | 2.19 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 2.81 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.12 Other | | 0.05155 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 527385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527385 -306.3396 -306.3396 146.88259 166.74426 -85.545287 359.4488 -306.3396 0 527400 -306.34136 -306.34136 117.77316 187.85847 44.453008 121.008 -306.34136 0 527500 -306.34175 -306.34175 -2.3585497 1.2544146 -2.6723445 -5.6577191 -306.34175 0 527600 -306.34175 -306.34175 -1.0860138 -0.22314892 -1.4927518 -1.5421407 -306.34175 0 527700 -306.34175 -306.34175 -0.002917208 -0.014629679 0.044577567 -0.038699511 -306.34175 0 527800 -306.34175 -306.34175 -1.263469e-05 0.00042957499 0.0003718259 -0.00083930496 -306.34175 0 527802 -306.34175 -306.34175 -0.00041947523 -0.0004440343 -0.00041314614 -0.00040124523 -306.34175 0 Loop time of 0.384305 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.339599552 -306.34175044 -306.34175044 Force two-norm initial, final = 0.503745 8.74505e-07 Force max component initial, final = 0.425742 5.25979e-07 Final line search alpha, max atom move = 1 5.25979e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31645 | 0.31645 | 0.31645 | 0.0 | 82.34 Neigh | 0.022415 | 0.022415 | 0.022415 | 0.0 | 5.83 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 2.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.11 Other | | 0.03349 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 527802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527802 -306.32671 -306.32671 164.3744 201.57568 -67.625447 359.17295 -306.32671 0 527900 -306.32849 -306.32849 0.096255211 -0.43778028 -0.1356294 0.86217532 -306.32849 0 528000 -306.3285 -306.3285 -1.3567176 -1.0158305 -2.1267206 -0.92760177 -306.3285 0 528100 -306.3285 -306.3285 -0.82373629 -0.78884558 -0.49480147 -1.1875618 -306.3285 0 528200 -306.3285 -306.3285 0.3180143 0.33444212 0.31307224 0.30652853 -306.3285 0 528300 -306.3285 -306.3285 -0.14557216 -0.14632355 -0.14953482 -0.1408581 -306.3285 0 528400 -306.3285 -306.3285 0.00047398896 0.0025043839 0.0100781 -0.011160517 -306.3285 0 528500 -306.3285 -306.3285 0.049391249 0.04681783 0.050022845 0.051333073 -306.3285 0 528600 -306.3285 -306.3285 6.1539061e-05 5.8144726e-05 1.5774814e-05 0.00011069764 -306.3285 0 528690 -306.3285 -306.3285 2.8433304e-07 -3.0951695e-06 -4.9173988e-06 8.8655674e-06 -306.3285 0 Loop time of 0.744775 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.32671386 -306.328501572 -306.328501572 Force two-norm initial, final = 0.51173 6.04654e-08 Force max component initial, final = 0.425527 1.61958e-08 Final line search alpha, max atom move = 1 1.61958e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64571 | 0.64571 | 0.64571 | 0.0 | 86.70 Neigh | 0.011547 | 0.011547 | 0.011547 | 0.0 | 1.55 Comm | 0.020605 | 0.020605 | 0.020605 | 0.0 | 2.77 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.10 Other | | 0.06599 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 528690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528690 -306.31817 -306.31817 174.41878 221.75375 -46.355955 347.85853 -306.31817 0 528700 -306.31906 -306.31906 151.11515 111.8143 227.95678 113.57437 -306.31906 0 528800 -306.31955 -306.31955 -1.586304 -5.303732 3.3778665 -2.8330465 -306.31955 0 528900 -306.31956 -306.31956 0.7134975 0.68257984 1.4075592 0.05035351 -306.31956 0 529000 -306.31956 -306.31956 1.3054496 1.7141972 1.3948524 0.80729917 -306.31956 0 529100 -306.31956 -306.31956 0.030825167 0.025356869 0.019226229 0.047892404 -306.31956 0 529200 -306.31956 -306.31956 0.00023346622 -8.1905137e-05 0.0018830391 -0.0011007353 -306.31956 0 529300 -306.31956 -306.31956 -0.00061131431 -0.00076411779 -0.00059496588 -0.00047485927 -306.31956 0 529400 -306.31956 -306.31956 4.3305569e-06 4.2872519e-06 4.1926337e-06 4.511785e-06 -306.31956 0 529500 -306.31956 -306.31956 3.0770168e-08 3.3294162e-08 2.7392702e-08 3.1623641e-08 -306.31956 0 529600 -306.31956 -306.31956 -1.98307e-09 4.2603357e-09 -5.9361449e-09 -4.2734008e-09 -306.31956 0 529639 -306.31956 -306.31956 1.2350871e-09 4.3670073e-09 4.4105077e-10 -1.1027967e-09 -306.31956 0 Loop time of 0.816923 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.318168889 -306.319556634 -306.319556634 Force two-norm initial, final = 0.503578 6.99296e-12 Force max component initial, final = 0.412239 5.17563e-12 Final line search alpha, max atom move = 1 5.17563e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69411 | 0.69411 | 0.69411 | 0.0 | 84.97 Neigh | 0.026291 | 0.026291 | 0.026291 | 0.0 | 3.22 Comm | 0.024564 | 0.024564 | 0.024564 | 0.0 | 3.01 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.10 Other | | 0.07091 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 529639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529639 -306.31335 -306.31335 157.41773 199.24322 -29.850634 302.8606 -306.31335 0 529700 -306.31419 -306.31419 -1.2201582 -5.1716079 -0.33756613 1.8486995 -306.31419 0 529800 -306.31424 -306.31424 -3.907965 -4.018212 -4.2917488 -3.4139342 -306.31424 0 529900 -306.31424 -306.31424 0.17938597 0.40377866 0.024367465 0.11001179 -306.31424 0 530000 -306.31424 -306.31424 -0.32457094 -0.28247212 -0.37774392 -0.31349679 -306.31424 0 530046 -306.31424 -306.31424 -0.0001854585 -0.0045681574 -0.0004982032 0.0045099851 -306.31424 0 Loop time of 0.357148 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.31334743 -306.314239182 -306.314239182 Force two-norm initial, final = 0.438373 1.25978e-05 Force max component initial, final = 0.359018 5.4156e-06 Final line search alpha, max atom move = 1 5.4156e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29787 | 0.29787 | 0.29787 | 0.0 | 83.40 Neigh | 0.018743 | 0.018743 | 0.018743 | 0.0 | 5.25 Comm | 0.010674 | 0.010674 | 0.010674 | 0.0 | 2.99 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.09 Other | | 0.02945 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 530046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530046 -306.31068 -306.31068 117.92782 137.48005 -14.654042 230.95743 -306.31068 0 530100 -306.31109 -306.31109 -9.0223363 -7.2861625 -6.5264374 -13.254409 -306.31109 0 530200 -306.31111 -306.31111 -1.2271882 -1.7040643 -1.7684672 -0.20903296 -306.31111 0 530300 -306.31111 -306.31111 -1.3444701 -1.3793066 -1.5365403 -1.1175634 -306.31111 0 530400 -306.31111 -306.31111 -0.20275806 -0.73128679 0.057770457 0.065242158 -306.31111 0 530500 -306.31111 -306.31111 0.02030542 0.0057514778 0.047443284 0.0077214977 -306.31111 0 530600 -306.31111 -306.31111 0.00093347345 0.0026718916 0.0010348569 -0.00090632813 -306.31111 0 530614 -306.31111 -306.31111 0.0023444782 0.0017788708 0.005357409 -0.00010284518 -306.31111 0 Loop time of 0.517426 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 = -306.310683422 -306.311112731 -306.311112731 Force two-norm initial, final = 0.322808 7.46195e-06 Force max component initial, final = 0.273853 6.35454e-06 Final line search alpha, max atom move = 1 6.35454e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43652 | 0.43652 | 0.43652 | 0.0 | 84.36 Neigh | 0.021313 | 0.021313 | 0.021313 | 0.0 | 4.12 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 2.90 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.04401 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530614 -306.30891 -306.30891 67.954487 55.226189 0.61525622 148.02202 -306.30891 0 530700 -306.30904 -306.30904 2.8545057 3.033564 3.0556991 2.4742541 -306.30904 0 530800 -306.30905 -306.30905 0.67104941 0.63134414 0.89086572 0.49093837 -306.30905 0 530900 -306.30905 -306.30905 0.0046041409 -0.041957593 0.01270778 0.043062235 -306.30905 0 531000 -306.30905 -306.30905 7.7294437e-07 2.2356929e-06 1.0820006e-06 -9.9886041e-07 -306.30905 0 531100 -306.30905 -306.30905 2.2029498e-09 -1.2400006e-08 6.2530558e-09 1.27558e-08 -306.30905 0 531126 -306.30905 -306.30905 7.4440217e-09 -7.0679785e-09 4.2434308e-09 2.5156613e-08 -306.30905 0 Loop time of 0.459856 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308914925 -306.309045501 -306.309045501 Force two-norm initial, final = 0.18849 4.38201e-11 Force max component initial, final = 0.175548 2.98334e-11 Final line search alpha, max atom move = 1 2.98334e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39587 | 0.39587 | 0.39587 | 0.0 | 86.08 Neigh | 0.010823 | 0.010823 | 0.010823 | 0.0 | 2.35 Comm | 0.012701 | 0.012701 | 0.012701 | 0.0 | 2.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.10 Other | | 0.03991 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 531126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531126 -306.30767 -306.30767 15.065434 -30.240933 16.04696 59.390275 -306.30767 0 531200 -306.30771 -306.30771 -1.0611118 -0.63715441 -0.6616777 -1.8845033 -306.30771 0 531300 -306.30772 -306.30772 -0.40582125 -0.22189024 -0.71306743 -0.2825061 -306.30772 0 531400 -306.30772 -306.30772 -0.84775749 0.01395259 -1.1307425 -1.4264825 -306.30772 0 531500 -306.30772 -306.30772 0.085411722 -0.091478 -0.37953794 0.7272511 -306.30772 0 531600 -306.30772 -306.30772 -0.00068717985 -0.0058133577 0.00054679754 0.0032050206 -306.30772 0 531700 -306.30772 -306.30772 -0.00020475213 -0.00022236874 -7.0469313e-05 -0.00032141834 -306.30772 0 531800 -306.30772 -306.30772 0.00016894857 0.00022190812 0.00015203607 0.0001329015 -306.30772 0 531883 -306.30772 -306.30772 1.356796e-07 -2.998724e-06 -3.1450325e-06 6.5507952e-06 -306.30772 0 Loop time of 0.650671 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307673537 -306.307716858 -306.307716858 Force two-norm initial, final = 0.0843234 9.3623e-09 Force max component initial, final = 0.0704421 7.76936e-09 Final line search alpha, max atom move = 1 7.76936e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56927 | 0.56927 | 0.56927 | 0.0 | 87.49 Neigh | 0.0064063 | 0.0064063 | 0.0064063 | 0.0 | 0.98 Comm | 0.017833 | 0.017833 | 0.017833 | 0.0 | 2.74 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.11 Other | | 0.05632 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 531883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531883 -306.30748 -306.30748 -32.003137 -101.37463 32.41784 -27.052621 -306.30748 0 531900 -306.30765 -306.30765 -6.7180438 1.5959828 -13.70902 -8.0410938 -306.30765 0 532000 -306.30766 -306.30766 -1.5036328 -1.4757066 -0.54760902 -2.4875827 -306.30766 0 532100 -306.30766 -306.30766 -1.1328573 -0.95169952 -1.1628789 -1.2839934 -306.30766 0 532200 -306.30766 -306.30766 -0.44887709 -0.28145733 -0.235561 -0.82961295 -306.30766 0 532300 -306.30766 -306.30766 -0.51989485 -0.69994366 -0.48985303 -0.36988786 -306.30766 0 532400 -306.30766 -306.30766 -0.0035070179 -0.0043247958 -0.017564067 0.011367809 -306.30766 0 532500 -306.30766 -306.30766 -0.0046278991 -0.0054096983 -0.0043963317 -0.0040776673 -306.30766 0 532600 -306.30766 -306.30766 -0.00024695457 -0.0035459909 -0.0059124927 0.0087176199 -306.30766 0 532669 -306.30766 -306.30766 8.3106692e-05 4.1340316e-05 0.00012351259 8.4467169e-05 -306.30766 0 Loop time of 0.665406 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307481781 -306.30765783 -306.30765783 Force two-norm initial, final = 0.138818 1.87695e-07 Force max component initial, final = 0.120241 1.46478e-07 Final line search alpha, max atom move = 1 1.46478e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58859 | 0.58859 | 0.58859 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018333 | 0.018333 | 0.018333 | 0.0 | 2.76 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.10 Other | | 0.05768 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor 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 : 532669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532669 -306.30953 -306.30953 -68.75443 -149.03532 49.507206 -106.73518 -306.30953 0 532700 -306.30999 -306.30999 -0.75569946 -1.2421764 -0.25282454 -0.7720974 -306.30999 0 532800 -306.31002 -306.31002 -0.14734284 0.29055152 -0.70270899 -0.029871031 -306.31002 0 532900 -306.31002 -306.31002 -0.71347426 -0.10359 -1.151133 -0.88569979 -306.31002 0 533000 -306.31002 -306.31002 -0.13439453 -0.050463873 -0.27566724 -0.077052469 -306.31002 0 533100 -306.31002 -306.31002 -0.029328912 -0.024624685 0.16053873 -0.22390079 -306.31002 0 533200 -306.31002 -306.31002 -0.045837944 -0.039832433 -0.051568829 -0.046112569 -306.31002 0 533300 -306.31002 -306.31002 0.00010093804 -0.0021424326 0.0018169175 0.00062832914 -306.31002 0 533400 -306.31002 -306.31002 -0.0030309579 -0.0030462976 -0.0032382917 -0.0028082844 -306.31002 0 533500 -306.31002 -306.31002 1.1511068e-05 3.5173439e-05 -9.2081316e-06 8.5678968e-06 -306.31002 0 533600 -306.31002 -306.31002 -4.1262398e-08 3.0342645e-09 -5.8886549e-08 -6.793491e-08 -306.31002 0 533663 -306.31002 -306.31002 -1.4804038e-09 -3.2305015e-09 -6.7470816e-10 -5.3600176e-10 -306.31002 0 Loop time of 0.847749 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.309526052 -306.310024171 -306.310024171 Force two-norm initial, final = 0.236964 4.31648e-12 Force max component initial, final = 0.17676 3.83168e-12 Final line search alpha, max atom move = 1 3.83168e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73866 | 0.73866 | 0.73866 | 0.0 | 87.13 Neigh | 0.01131 | 0.01131 | 0.01131 | 0.0 | 1.33 Comm | 0.024082 | 0.024082 | 0.024082 | 0.0 | 2.84 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.07264 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 533663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533663 -306.31511 -306.31511 -95.572199 -172.95427 68.238109 -182.00044 -306.31511 0 533700 -306.31603 -306.31603 24.594964 20.575254 45.20691 8.0027291 -306.31603 0 533800 -306.31608 -306.31608 -1.0738435 2.2364861 0.24101067 -5.6990274 -306.31608 0 533900 -306.31609 -306.31609 -1.3183184 -3.0888522 -0.96372371 0.097620579 -306.31609 0 534000 -306.31609 -306.31609 -0.51805288 -0.86536459 0.097716298 -0.78651033 -306.31609 0 534100 -306.31609 -306.31609 0.0029178578 0.011208786 0.00043600117 -0.0028912137 -306.31609 0 534200 -306.31609 -306.31609 -0.0031964502 0.0014457183 -0.0052565164 -0.0057785524 -306.31609 0 534300 -306.31609 -306.31609 -5.9394464e-07 9.7761215e-09 1.2254248e-06 -3.0170349e-06 -306.31609 0 534400 -306.31609 -306.31609 -4.1611907e-07 -5.9387479e-07 -2.9585077e-07 -3.5863164e-07 -306.31609 0 534454 -306.31609 -306.31609 1.2923831e-07 1.4165322e-07 1.3623567e-07 1.0982603e-07 -306.31609 0 Loop time of 0.674928 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 = -306.315113802 -306.316085634 -306.316085634 Force two-norm initial, final = 0.323539 2.68883e-10 Force max component initial, final = 0.215827 1.67984e-10 Final line search alpha, max atom move = 1 1.67984e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57514 | 0.57514 | 0.57514 | 0.0 | 85.22 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 3.17 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 2.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.05758 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 534454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534454 -306.32509 -306.32509 -115.06362 -175.3485 85.333953 -255.17631 -306.32509 0 534500 -306.32658 -306.32658 -33.956159 -42.235187 3.3557789 -62.989071 -306.32658 0 534600 -306.32666 -306.32666 -0.048608537 0.75154523 -0.21414515 -0.68322569 -306.32666 0 534700 -306.32666 -306.32666 -0.071743028 -0.050893936 -0.086930762 -0.077404387 -306.32666 0 534800 -306.32666 -306.32666 0.0028517612 0.0009583227 0.0078610291 -0.00026406816 -306.32666 0 534900 -306.32666 -306.32666 2.3073439e-05 0.00010762007 5.6546662e-05 -9.4946419e-05 -306.32666 0 534906 -306.32666 -306.32666 0.00082520892 0.00075614334 0.00082023724 0.00089924619 -306.32666 0 Loop time of 0.395312 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.325090158 -306.326661436 -306.326661436 Force two-norm initial, final = 0.398794 1.70154e-06 Force max component initial, final = 0.302543 1.06621e-06 Final line search alpha, max atom move = 1 1.06621e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32833 | 0.32833 | 0.32833 | 0.0 | 83.06 Neigh | 0.021469 | 0.021469 | 0.021469 | 0.0 | 5.43 Comm | 0.012122 | 0.012122 | 0.012122 | 0.0 | 3.07 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.10 Other | | 0.03292 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 534906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534906 -306.34022 -306.34022 -127.91412 -151.79798 93.452258 -325.39664 -306.34022 0 535000 -306.34243 -306.34243 -20.296948 18.872238 -26.5877 -53.17538 -306.34243 0 535100 -306.34247 -306.34247 -0.21098483 -0.069928763 -0.11734429 -0.44568143 -306.34247 0 535200 -306.34247 -306.34247 -0.21027269 -0.39862403 -0.073414007 -0.15878001 -306.34247 0 535300 -306.34247 -306.34247 -0.33222995 0.025202613 -0.21175012 -0.81014234 -306.34247 0 535400 -306.34247 -306.34247 0.074676733 0.12514166 0.047134672 0.051753867 -306.34247 0 535500 -306.34247 -306.34247 -8.8046006e-05 0.0015159264 -0.00081054898 -0.00096951542 -306.34247 0 535600 -306.34247 -306.34247 -2.3959175e-07 4.5147826e-06 -3.072141e-06 -2.1614168e-06 -306.34247 0 535691 -306.34247 -306.34247 -2.2957506e-07 -2.8679069e-07 -2.112922e-07 -1.9064228e-07 -306.34247 0 Loop time of 0.666616 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.340215154 -306.342470512 -306.342470512 Force two-norm initial, final = 0.460492 4.79937e-10 Force max component initial, final = 0.385702 3.39898e-10 Final line search alpha, max atom move = 1 3.39898e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57121 | 0.57121 | 0.57121 | 0.0 | 85.69 Neigh | 0.018605 | 0.018605 | 0.018605 | 0.0 | 2.79 Comm | 0.019055 | 0.019055 | 0.019055 | 0.0 | 2.86 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.11 Other | | 0.05685 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 535691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535691 -306.36142 -306.36142 -137.24976 -108.46299 87.053238 -390.33953 -306.36142 0 535700 -306.3633 -306.3633 110.57378 103.77367 42.060901 185.88678 -306.3633 0 535800 -306.36436 -306.36436 -25.936155 -34.828721 -7.518657 -35.461085 -306.36436 0 535900 -306.36438 -306.36438 1.8781941 1.4056232 2.913986 1.3149731 -306.36438 0 536000 -306.36438 -306.36438 0.41113316 0.50776632 -0.0022774121 0.72791059 -306.36438 0 536100 -306.36438 -306.36438 -0.0034517501 -0.015467973 0.016013016 -0.010900293 -306.36438 0 536200 -306.36438 -306.36438 -0.0069878065 0.015707923 -0.051759227 0.015087885 -306.36438 0 536261 -306.36438 -306.36438 0.0032172086 0.0029499358 0.0037268218 0.0029748681 -306.36438 0 Loop time of 0.52705 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 = -306.361417277 -306.364378258 -306.364378258 Force two-norm initial, final = 0.513708 7.65746e-06 Force max component initial, final = 0.462547 4.41355e-06 Final line search alpha, max atom move = 1 4.41355e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4295 | 0.4295 | 0.4295 | 0.0 | 81.49 Neigh | 0.037223 | 0.037223 | 0.037223 | 0.0 | 7.06 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 3.03 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.10 Other | | 0.04373 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 536261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536261 -306.3894 -306.3894 -145.81546 -60.486835 67.023569 -443.98312 -306.3894 0 536300 -306.39264 -306.39264 -0.47466505 7.6437294 -2.2803442 -6.7873804 -306.39264 0 536400 -306.39294 -306.39294 4.3971332 9.6340342 -5.5575218 9.1148872 -306.39294 0 536500 -306.39295 -306.39295 1.5671859 1.7028605 2.1864913 0.81220583 -306.39295 0 536600 -306.39295 -306.39295 0.067653952 -0.075546082 0.040910805 0.23759713 -306.39295 0 536700 -306.39295 -306.39295 0.00011695756 4.3567928e-05 0.00015687309 0.00015043166 -306.39295 0 536800 -306.39295 -306.39295 6.2411107e-08 3.378546e-08 8.1506233e-08 7.1941627e-08 -306.39295 0 536855 -306.39295 -306.39295 3.876675e-09 4.2233371e-09 4.0638419e-09 3.342846e-09 -306.39295 0 Loop time of 0.556508 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 = -306.389403897 -306.39295368 -306.39295368 Force two-norm initial, final = 0.56019 1.19149e-11 Force max component initial, final = 0.525942 5.00115e-12 Final line search alpha, max atom move = 1 5.00115e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45475 | 0.45475 | 0.45475 | 0.0 | 81.71 Neigh | 0.037594 | 0.037594 | 0.037594 | 0.0 | 6.76 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 3.02 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.10 Other | | 0.04668 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 536855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536855 -306.4237 -306.4237 -157.69027 -33.616016 37.904145 -477.35895 -306.4237 0 536900 -306.42728 -306.42728 18.045164 16.355685 -3.3385965 41.118404 -306.42728 0 537000 -306.4275 -306.4275 -4.3055273 -2.4990958 -3.7525961 -6.6648901 -306.4275 0 537100 -306.42751 -306.42751 0.027511975 0.00057001448 0.053291723 0.028674187 -306.42751 0 537200 -306.42751 -306.42751 0.13879016 0.1305868 0.037528055 0.24825562 -306.42751 0 537300 -306.42751 -306.42751 0.015920697 0.015205131 0.0035267443 0.029030215 -306.42751 0 537400 -306.42751 -306.42751 5.0482426e-05 -1.25095e-05 0.00067301777 -0.000509061 -306.42751 0 537500 -306.42751 -306.42751 0.00011368039 0.00012709609 0.00010803132 0.00010591375 -306.42751 0 537522 -306.42751 -306.42751 3.7150075e-05 2.9332365e-05 4.2391143e-05 3.9726717e-05 -306.42751 0 Loop time of 0.619262 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.423704805 -306.427509757 -306.427509757 Force two-norm initial, final = 0.59138 8.09091e-08 Force max component initial, final = 0.56528 5.01694e-08 Final line search alpha, max atom move = 1 5.01694e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50334 | 0.50334 | 0.50334 | 0.0 | 81.28 Neigh | 0.044984 | 0.044984 | 0.044984 | 0.0 | 7.26 Comm | 0.019235 | 0.019235 | 0.019235 | 0.0 | 3.11 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.10 Other | | 0.05096 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537522 -306.46171 -306.46171 -165.4653 -26.285259 4.2832254 -474.39387 -306.46171 0 537600 -306.46507 -306.46507 -3.1648555 4.6910306 3.2643946 -17.449992 -306.46507 0 537700 -306.46515 -306.46515 -1.0222165 -6.5394609 5.0198132 -1.5470019 -306.46515 0 537800 -306.46516 -306.46516 -0.14181901 -0.26907531 0.15320836 -0.3095901 -306.46516 0 537857 -306.46516 -306.46516 -0.0027413837 -0.0036591277 -0.0023340873 -0.002230936 -306.46516 0 Loop time of 0.327973 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.461712181 -306.46515606 -306.46515606 Force two-norm initial, final = 0.583145 1.84564e-05 Force max component initial, final = 0.561563 4.32936e-06 Final line search alpha, max atom move = 1 4.32936e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25186 | 0.25186 | 0.25186 | 0.0 | 76.79 Neigh | 0.039572 | 0.039572 | 0.039572 | 0.0 | 12.07 Comm | 0.010832 | 0.010832 | 0.010832 | 0.0 | 3.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.09 Other | | 0.02535 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 537857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537857 -306.49849 -306.49849 -156.00747 -24.132297 -26.916293 -416.97383 -306.49849 0 537900 -306.50063 -306.50063 11.525642 -1.4071781 27.21596 8.7681443 -306.50063 0 538000 -306.50087 -306.50087 -0.12602891 -0.71360148 0.64004739 -0.30453263 -306.50087 0 538100 -306.50088 -306.50088 0.82776032 1.1954916 1.6429135 -0.35512415 -306.50088 0 538200 -306.50088 -306.50088 0.44912716 0.068255826 1.0264591 0.25266657 -306.50088 0 538300 -306.50088 -306.50088 0.48920869 0.45529779 0.50114852 0.51117976 -306.50088 0 538400 -306.50088 -306.50088 0.15676428 0.16171175 0.15886927 0.14971181 -306.50088 0 538500 -306.50088 -306.50088 0.40805429 0.44259405 0.36919349 0.41237531 -306.50088 0 538600 -306.50088 -306.50088 -0.0094949148 -0.029340418 0.027505052 -0.026649378 -306.50088 0 538700 -306.50088 -306.50088 0.0067362366 0.006838483 0.0098853607 0.0034848663 -306.50088 0 538769 -306.50088 -306.50088 -1.5873151e-06 1.9144373e-06 2.9495712e-05 -3.6172095e-05 -306.50088 0 Loop time of 0.817793 on 1 procs for 912 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.498488843 -306.500878014 -306.500878014 Force two-norm initial, final = 0.511649 9.41888e-08 Force max component initial, final = 0.493418 4.28143e-08 Final line search alpha, max atom move = 1 4.28143e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68825 | 0.68825 | 0.68825 | 0.0 | 84.16 Neigh | 0.034245 | 0.034245 | 0.034245 | 0.0 | 4.19 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 3.00 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.06983 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 538769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538769 -306.52764 -306.52764 -127.68958 -27.67947 -51.499085 -303.89018 -306.52764 0 538800 -306.52864 -306.52864 -26.274314 5.38647 -50.022478 -34.186934 -306.52864 0 538900 -306.52873 -306.52873 0.65788456 -2.3096441 0.47860871 3.8046891 -306.52873 0 539000 -306.52873 -306.52873 0.73031693 -0.51487146 1.1926746 1.5131476 -306.52873 0 539100 -306.52873 -306.52873 0.13521251 0.18177331 0.18982788 0.034036349 -306.52873 0 539200 -306.52873 -306.52873 -0.047054009 -0.050099032 -0.045852079 -0.045210916 -306.52873 0 539300 -306.52873 -306.52873 -0.17115072 -0.15477637 -0.14151777 -0.21715803 -306.52873 0 539400 -306.52873 -306.52873 -0.025198375 -0.021483732 -0.024744967 -0.029366426 -306.52873 0 539500 -306.52873 -306.52873 0.0012559984 -0.0045450642 0.0025730633 0.005739996 -306.52873 0 539600 -306.52873 -306.52873 -1.3209723e-05 -2.3266603e-05 2.225397e-05 -3.8616536e-05 -306.52873 0 539700 -306.52873 -306.52873 1.4880676e-07 1.7027053e-07 1.2399544e-07 1.5215432e-07 -306.52873 0 539800 -306.52873 -306.52873 3.8612918e-09 7.679069e-09 4.6771149e-10 3.4370947e-09 -306.52873 0 539875 -306.52873 -306.52873 2.7938556e-10 -2.275533e-09 -6.8818162e-10 3.8018713e-09 -306.52873 0 Loop time of 0.94858 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.527640644 -306.528733791 -306.528733791 Force two-norm initial, final = 0.376082 6.37602e-12 Force max component initial, final = 0.359496 4.49821e-12 Final line search alpha, max atom move = 1 4.49821e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8134 | 0.8134 | 0.8134 | 0.0 | 85.75 Neigh | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.69 Comm | 0.027586 | 0.027586 | 0.027586 | 0.0 | 2.91 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.03 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.10 Other | | 0.08091 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539875 -306.54374 -306.54374 -88.901571 -37.793371 -71.847527 -157.06381 -306.54374 0 539900 -306.54391 -306.54391 18.9599 5.345608 38.823605 12.710488 -306.54391 0 540000 -306.54395 -306.54395 -2.4744968 -3.0793968 -0.45004099 -3.8940528 -306.54395 0 540100 -306.54395 -306.54395 -1.9278551 -0.836935 -2.6111132 -2.3355171 -306.54395 0 540200 -306.54396 -306.54396 -1.3052449 -2.0469094 -0.3397031 -1.5291221 -306.54396 0 540300 -306.54396 -306.54396 0.01185052 0.39781802 -0.075455405 -0.28681106 -306.54396 0 540400 -306.54396 -306.54396 0.0045904682 -0.0034747218 0.010527654 0.0067184724 -306.54396 0 540500 -306.54396 -306.54396 7.4302408e-06 -5.253659e-06 5.5817443e-06 2.1962637e-05 -306.54396 0 540559 -306.54396 -306.54396 -2.3373145e-05 -2.0435483e-05 -2.8821187e-05 -2.0862766e-05 -306.54396 0 Loop time of 0.596275 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.543738831 -306.54395642 -306.54395642 Force two-norm initial, final = 0.211935 4.89721e-08 Force max component initial, final = 0.185764 3.40841e-08 Final line search alpha, max atom move = 1 3.40841e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50441 | 0.50441 | 0.50441 | 0.0 | 84.59 Neigh | 0.023088 | 0.023088 | 0.023088 | 0.0 | 3.87 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 3.00 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.09 Other | | 0.05019 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 540559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540559 -306.54453 -306.54453 -47.749312 -50.099246 -89.795754 -3.352935 -306.54453 0 540600 -306.54462 -306.54462 -0.11924102 -0.11216674 0.079600567 -0.32515688 -306.54462 0 540700 -306.54462 -306.54462 0.11773614 0.16867617 -0.021480271 0.20601253 -306.54462 0 540800 -306.54462 -306.54462 0.046371499 -0.091222683 -0.03298491 0.26332209 -306.54462 0 540900 -306.54462 -306.54462 0.055445945 0.00061911277 0.11202464 0.053694081 -306.54462 0 541000 -306.54462 -306.54462 0.0028424663 -0.0066903166 0.012616031 0.0026016845 -306.54462 0 541100 -306.54462 -306.54462 2.5776898e-05 2.4666401e-05 2.8795347e-05 2.3868945e-05 -306.54462 0 541200 -306.54462 -306.54462 8.7478767e-06 1.4238122e-05 6.0174495e-06 5.9880585e-06 -306.54462 0 541300 -306.54462 -306.54462 8.6075898e-08 1.488619e-07 9.7401851e-08 1.1963943e-08 -306.54462 0 541371 -306.54462 -306.54462 2.9211692e-09 6.9676671e-09 -3.7121543e-09 5.5079948e-09 -306.54462 0 Loop time of 0.691794 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.544532995 -306.544618388 -306.544618388 Force two-norm initial, final = 0.126554 1.3395e-11 Force max component initial, final = 0.10619 8.23953e-12 Final line search alpha, max atom move = 1 8.23953e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60555 | 0.60555 | 0.60555 | 0.0 | 87.53 Neigh | 0.005187 | 0.005187 | 0.005187 | 0.0 | 0.75 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 2.77 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.10 Other | | 0.06102 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 541371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541371 -306.53137 -306.53137 -8.6271318 -56.528811 -104.69527 135.34268 -306.53137 0 541400 -306.53193 -306.53193 -5.2674339 -9.9292079 3.6562364 -9.52933 -306.53193 0 541500 -306.53195 -306.53195 -0.13190276 -0.28007608 -0.3060689 0.19043669 -306.53195 0 541600 -306.53195 -306.53195 -0.25936668 -0.63416572 -0.093196411 -0.050737928 -306.53195 0 541700 -306.53195 -306.53195 -0.29700981 -0.29530113 -0.30421742 -0.29151089 -306.53195 0 541800 -306.53195 -306.53195 0.039027553 0.045744585 0.011009189 0.060328884 -306.53195 0 541900 -306.53195 -306.53195 0.0025984002 0.0015573855 0.0047768943 0.0014609208 -306.53195 0 542000 -306.53195 -306.53195 -6.1490692e-05 0.00011342596 -0.00013712308 -0.00016077496 -306.53195 0 542100 -306.53195 -306.53195 1.402488e-05 -4.1956173e-05 7.920846e-05 4.8223517e-06 -306.53195 0 542200 -306.53195 -306.53195 2.6550843e-07 5.5495227e-08 4.2287242e-07 3.1815765e-07 -306.53195 0 542300 -306.53195 -306.53195 8.145496e-10 -1.3221003e-09 -2.0009609e-09 5.76671e-09 -306.53195 0 542341 -306.53195 -306.53195 1.2501252e-08 1.0907928e-08 9.728757e-09 1.686707e-08 -306.53195 0 Loop time of 0.839303 on 1 procs for 970 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.531371884 -306.531947212 -306.531947212 Force two-norm initial, final = 0.229262 2.72359e-11 Force max component initial, final = 0.160044 1.99414e-11 Final line search alpha, max atom move = 1 1.99414e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73042 | 0.73042 | 0.73042 | 0.0 | 87.03 Neigh | 0.010044 | 0.010044 | 0.010044 | 0.0 | 1.20 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 2.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.10 Other | | 0.07445 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 542341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542341 -306.50814 -306.50814 31.501928 -39.969393 -113.96301 248.43818 -306.50814 0 542400 -306.50944 -306.50944 -3.1103695 -3.6860957 -3.215165 -2.4298479 -306.50944 0 542500 -306.50947 -306.50947 0.20436717 0.23006616 0.053070404 0.32996494 -306.50947 0 542600 -306.50947 -306.50947 0.24075822 0.3026136 0.17794883 0.24171223 -306.50947 0 542700 -306.50947 -306.50947 -0.026643622 -1.1550167 0.19986868 0.87521719 -306.50947 0 542800 -306.50947 -306.50947 -0.038518255 0.031614454 -0.048783933 -0.098385286 -306.50947 0 542900 -306.50947 -306.50947 0.0010116244 0.0069640808 -0.00031726963 -0.0036119381 -306.50947 0 543000 -306.50947 -306.50947 9.9514223e-07 1.4659824e-06 -2.8026297e-05 2.9545741e-05 -306.50947 0 543100 -306.50947 -306.50947 -5.04711e-08 -4.3337708e-07 -1.1240772e-07 3.9437151e-07 -306.50947 0 543159 -306.50947 -306.50947 -1.4679523e-08 -1.3659619e-08 -2.6395191e-08 -3.9837589e-09 -306.50947 0 Loop time of 0.702785 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 = -306.508138578 -306.509472215 -306.509472215 Force two-norm initial, final = 0.349947 4.974e-11 Force max component initial, final = 0.293783 3.12207e-11 Final line search alpha, max atom move = 1 3.12207e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6025 | 0.6025 | 0.6025 | 0.0 | 85.73 Neigh | 0.018618 | 0.018618 | 0.018618 | 0.0 | 2.65 Comm | 0.020217 | 0.020217 | 0.020217 | 0.0 | 2.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.0606 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 543159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543159 -306.47937 -306.47937 83.453445 25.418807 -114.44933 339.39086 -306.47937 0 543200 -306.48138 -306.48138 -9.5207625 -4.700666 -13.926393 -9.9352291 -306.48138 0 543300 -306.48144 -306.48144 -1.3312817 -1.812988 -0.17765042 -2.0032068 -306.48144 0 543400 -306.48144 -306.48144 -1.6385103 -0.74005345 -2.5741565 -1.6013211 -306.48144 0 543500 -306.48144 -306.48144 -0.39858497 -0.52051826 0.073290681 -0.74852731 -306.48144 0 543600 -306.48144 -306.48144 0.18906815 0.48862511 0.31961247 -0.24103312 -306.48144 0 543700 -306.48144 -306.48144 0.020910799 0.015383977 0.041026887 0.006321534 -306.48144 0 543800 -306.48144 -306.48144 0.042905894 0.040405704 0.060532383 0.027779594 -306.48144 0 543900 -306.48144 -306.48144 0.0036590633 0.0031895414 0.003262143 0.0045255054 -306.48144 0 544000 -306.48144 -306.48144 -4.9967475e-05 -0.00019165023 0.00021495039 -0.00017320259 -306.48144 0 544100 -306.48144 -306.48144 -2.0849182e-07 -1.838371e-07 -3.3346726e-07 -1.0817111e-07 -306.48144 0 544200 -306.48144 -306.48144 -1.3370538e-08 2.2545861e-08 -3.2859921e-09 -5.9371484e-08 -306.48144 0 544300 -306.48144 -306.48144 1.1808818e-08 -6.7416014e-09 4.3884614e-08 -1.7165582e-09 -306.48144 0 544331 -306.48144 -306.48144 -2.0351771e-09 -2.7201284e-09 -3.3696743e-09 -1.5728542e-11 -306.48144 0 Loop time of 1.00325 on 1 procs for 1172 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.479372063 -306.481438316 -306.481438316 Force two-norm initial, final = 0.451676 6.17291e-12 Force max component initial, final = 0.401364 3.98648e-12 Final line search alpha, max atom move = 1 3.98648e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86851 | 0.86851 | 0.86851 | 0.0 | 86.57 Neigh | 0.018204 | 0.018204 | 0.018204 | 0.0 | 1.81 Comm | 0.028045 | 0.028045 | 0.028045 | 0.0 | 2.80 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.11 Other | | 0.0872 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 544331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544331 -306.44909 -306.44909 134.44907 110.09816 -106.3523 399.60134 -306.44909 0 544400 -306.45155 -306.45155 50.955932 16.402521 6.1707023 130.29457 -306.45155 0 544500 -306.45161 -306.45161 0.76481389 0.73553165 0.89670348 0.66220654 -306.45161 0 544600 -306.45161 -306.45161 0.041204016 -0.010607692 0.50220009 -0.36798035 -306.45161 0 544700 -306.45161 -306.45161 0.0095456205 0.16869643 -0.17215181 0.03209224 -306.45161 0 544800 -306.45161 -306.45161 -0.00030353142 -0.014403747 0.0050528324 0.0084403198 -306.45161 0 544900 -306.45161 -306.45161 -2.9902471e-06 -1.7027525e-05 7.7460292e-05 -6.9403508e-05 -306.45161 0 545000 -306.45161 -306.45161 -8.816948e-08 -2.7552299e-07 -1.7333829e-07 1.8435284e-07 -306.45161 0 545051 -306.45161 -306.45161 2.3129702e-07 -3.2568546e-07 -1.224925e-07 1.142069e-06 -306.45161 0 Loop time of 0.644046 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.449092053 -306.45160865 -306.45160865 Force two-norm initial, final = 0.533094 1.42015e-09 Force max component initial, final = 0.472635 1.35053e-09 Final line search alpha, max atom move = 1 1.35053e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53489 | 0.53489 | 0.53489 | 0.0 | 83.05 Neigh | 0.034725 | 0.034725 | 0.034725 | 0.0 | 5.39 Comm | 0.019582 | 0.019582 | 0.019582 | 0.0 | 3.04 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.05406 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 545051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545051 -306.42033 -306.42033 170.8502 182.12113 -91.776919 422.2064 -306.42033 0 545100 -306.4228 -306.4228 -3.507798 -2.7597064 -4.4955317 -3.2681559 -306.4228 0 545200 -306.4229 -306.4229 1.893636 3.3539206 0.44771285 1.8792744 -306.4229 0 545300 -306.4229 -306.4229 0.51150507 -0.07485658 0.84173781 0.76763397 -306.4229 0 545400 -306.4229 -306.4229 0.021421712 -0.11215815 0.16976373 0.0066595494 -306.4229 0 545500 -306.4229 -306.4229 -0.28531171 -0.23192085 -0.32219681 -0.30181747 -306.4229 0 545600 -306.4229 -306.4229 -0.094357651 -0.10069023 -0.080063286 -0.10231943 -306.4229 0 545654 -306.4229 -306.4229 0.0098100137 0.018444803 -0.0054854972 0.016470735 -306.4229 0 Loop time of 0.53454 on 1 procs for 603 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.420331583 -306.422897051 -306.422897051 Force two-norm initial, final = 0.579005 5.67343e-05 Force max component initial, final = 0.499475 2.18224e-05 Final line search alpha, max atom move = 1 2.18224e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45421 | 0.45421 | 0.45421 | 0.0 | 84.97 Neigh | 0.01693 | 0.01693 | 0.01693 | 0.0 | 3.17 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.98 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.12 Other | | 0.04669 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 545654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545654 -306.39502 -306.39502 198.89614 243.77283 -71.443087 424.35867 -306.39502 0 545700 -306.39725 -306.39725 3.614048 13.024656 -0.18567372 -1.9968387 -306.39725 0 545800 -306.39738 -306.39738 0.38856843 0.75023499 -0.0021277649 0.41759807 -306.39738 0 545900 -306.39738 -306.39738 1.0773418 1.3603303 1.0900095 0.78168552 -306.39738 0 546000 -306.39738 -306.39738 -0.067507459 0.062373804 -0.067371711 -0.19752447 -306.39738 0 546100 -306.39738 -306.39738 0.00088610551 0.01871816 -0.02080403 0.0047441873 -306.39738 0 546200 -306.39738 -306.39738 0.00072646185 0.0015791061 0.0006283083 -2.8028804e-05 -306.39738 0 546263 -306.39738 -306.39738 -1.2556113e-06 -0.00010474452 4.3474567e-05 5.7503115e-05 -306.39738 0 Loop time of 0.544839 on 1 procs for 609 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 = -306.39501939 -306.397378498 -306.397378498 Force two-norm initial, final = 0.605138 1.52232e-07 Force max component initial, final = 0.50215 1.23954e-07 Final line search alpha, max atom move = 1 1.23954e-07 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45957 | 0.45957 | 0.45957 | 0.0 | 84.35 Neigh | 0.022148 | 0.022148 | 0.022148 | 0.0 | 4.07 Comm | 0.016285 | 0.016285 | 0.016285 | 0.0 | 2.99 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.04618 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546263 -306.37424 -306.37424 215.11486 280.3158 -52.279712 417.30849 -306.37424 0 546300 -306.3761 -306.3761 -8.2858516 -3.5661788 -20.615847 -0.67552927 -306.3761 0 546400 -306.37625 -306.37625 1.5597063 3.199736 0.042487141 1.4368958 -306.37625 0 546500 -306.37625 -306.37625 0.57909357 0.34983023 0.37098085 1.0164696 -306.37625 0 546600 -306.37625 -306.37625 1.1216206 0.15714257 1.3426452 1.865074 -306.37625 0 546700 -306.37625 -306.37625 -0.0086654054 -0.047835616 -0.064672341 0.08651174 -306.37625 0 546800 -306.37625 -306.37625 -0.0015950473 0.0026554119 -0.0036371177 -0.003803436 -306.37625 0 546900 -306.37625 -306.37625 -0.00034145869 -0.0003913356 -0.00035028352 -0.00028275696 -306.37625 0 546976 -306.37625 -306.37625 -1.8255419e-08 4.2078466e-07 -1.9456535e-07 -2.8098557e-07 -306.37625 0 Loop time of 0.663193 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 = -306.374235707 -306.376251737 -306.376251737 Force two-norm initial, final = 0.612991 5.27408e-08 Force max component initial, final = 0.493955 1.369e-08 Final line search alpha, max atom move = 1 1.369e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5625 | 0.5625 | 0.5625 | 0.0 | 84.82 Neigh | 0.023747 | 0.023747 | 0.023747 | 0.0 | 3.58 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 2.90 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.10 Other | | 0.05697 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 546976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546976 -306.35838 -306.35838 212.73286 274.14649 -33.318182 397.37027 -306.35838 0 547000 -306.35971 -306.35971 49.435147 82.280448 44.404799 21.620193 -306.35971 0 547100 -306.35995 -306.35995 -4.7339465 3.2543916 -7.1748168 -10.281414 -306.35995 0 547200 -306.35995 -306.35995 0.0039565173 0.98567331 -0.71370901 -0.26009475 -306.35995 0 547300 -306.35995 -306.35995 0.062787791 0.056728028 0.071661291 0.059974054 -306.35995 0 547400 -306.35995 -306.35995 5.5271315e-06 1.4129551e-05 1.4592128e-05 -1.2140285e-05 -306.35995 0 547500 -306.35995 -306.35995 2.9562068e-07 1.4614237e-07 3.8670201e-07 3.5401766e-07 -306.35995 0 547600 -306.35995 -306.35995 1.69919e-10 6.0774262e-09 8.4189622e-09 -1.3986631e-08 -306.35995 0 547661 -306.35995 -306.35995 -1.7409167e-09 -3.459361e-09 6.6369846e-10 -2.4270876e-09 -306.35995 0 Loop time of 0.630504 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.358383388 -306.35995452 -306.35995452 Force two-norm initial, final = 0.582904 5.9233e-12 Force max component initial, final = 0.47051 4.0964e-12 Final line search alpha, max atom move = 1 4.0964e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52664 | 0.52664 | 0.52664 | 0.0 | 83.53 Neigh | 0.032322 | 0.032322 | 0.032322 | 0.0 | 5.13 Comm | 0.018314 | 0.018314 | 0.018314 | 0.0 | 2.90 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.05249 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 547661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547661 -306.3473 -306.3473 185.76878 219.02906 -12.000377 350.27766 -306.3473 0 547700 -306.34816 -306.34816 -3.8129086 -2.7409835 -5.2881753 -3.4095671 -306.34816 0 547800 -306.34832 -306.34832 0.9674262 -0.071372756 5.6869704 -2.7133191 -306.34832 0 547900 -306.34832 -306.34832 -0.10662354 -0.13113131 0.0089362137 -0.19767552 -306.34832 0 548000 -306.34832 -306.34832 0.0067149703 0.0092228712 0.0064842214 0.0044378182 -306.34832 0 548100 -306.34832 -306.34832 -0.00034411021 -0.00047997705 -0.0002099382 -0.00034241537 -306.34832 0 548200 -306.34832 -306.34832 9.8278342e-08 8.3970645e-08 4.4381033e-08 1.6648335e-07 -306.34832 0 548300 -306.34832 -306.34832 -2.4407694e-08 -2.0618924e-08 -3.0651196e-08 -2.1952963e-08 -306.34832 0 548400 -306.34832 -306.34832 1.9658538e-09 6.861604e-10 2.4517668e-09 2.7596344e-09 -306.34832 0 548468 -306.34832 -306.34832 -1.5292493e-09 -4.0391931e-09 -3.1924342e-09 2.6438795e-09 -306.34832 0 Loop time of 0.725533 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.347298463 -306.348323805 -306.348323805 Force two-norm initial, final = 0.495433 7.20407e-12 Force max component initial, final = 0.414888 4.78478e-12 Final line search alpha, max atom move = 1 4.78478e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60617 | 0.60617 | 0.60617 | 0.0 | 83.55 Neigh | 0.037076 | 0.037076 | 0.037076 | 0.0 | 5.11 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 2.99 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.10 Other | | 0.05974 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 548468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548468 -306.34004 -306.34004 134.31774 119.83905 9.7735577 273.34062 -306.34004 0 548500 -306.34046 -306.34046 -7.9186487 -5.6402505 -9.2604195 -8.855276 -306.34046 0 548600 -306.34053 -306.34053 0.15584107 1.6080392 -0.88301069 -0.25750529 -306.34053 0 548700 -306.34053 -306.34053 -0.43072485 -0.32437694 -0.42246299 -0.54533463 -306.34053 0 548800 -306.34053 -306.34053 -0.106322 -0.16083026 0.095545305 -0.25368104 -306.34053 0 548900 -306.34053 -306.34053 0.0043804944 0.012007659 -0.0065958163 0.0077296401 -306.34053 0 549000 -306.34053 -306.34053 0.00017262425 0.00079360495 -0.00013919729 -0.00013653492 -306.34053 0 549100 -306.34053 -306.34053 8.8636065e-05 9.2086327e-05 8.2407495e-05 9.1414374e-05 -306.34053 0 549200 -306.34053 -306.34053 1.3307476e-06 9.5627175e-07 7.0890414e-07 2.3270668e-06 -306.34053 0 549299 -306.34053 -306.34053 6.6493946e-08 9.3559498e-08 1.0636532e-07 -4.4297686e-10 -306.34053 0 Loop time of 0.75237 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.340036287 -306.340532196 -306.340532196 Force two-norm initial, final = 0.356515 1.68254e-10 Force max component initial, final = 0.323856 1.26065e-10 Final line search alpha, max atom move = 1 1.26065e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63053 | 0.63053 | 0.63053 | 0.0 | 83.81 Neigh | 0.035494 | 0.035494 | 0.035494 | 0.0 | 4.72 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 2.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06332 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 549299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549299 -306.33545 -306.33545 72.808523 1.9252835 31.668099 184.83219 -306.33545 0 549300 -306.33546 -306.33546 -56.196755 -94.371794 -78.085374 3.8669046 -306.33546 0 549400 -306.33562 -306.33562 -3.1666318 -4.4634503 -4.797803 -0.2386422 -306.33562 0 549500 -306.33562 -306.33562 -1.3049764 -2.0778983 0.089674436 -1.9267053 -306.33562 0 549600 -306.33562 -306.33562 -0.27435285 -0.0052182979 -0.49357864 -0.32426161 -306.33562 0 549700 -306.33562 -306.33562 0.37060731 0.18230977 0.46854687 0.4609653 -306.33562 0 549800 -306.33562 -306.33562 0.00016009912 0.00019957755 0.00013483433 0.00014588547 -306.33562 0 549900 -306.33562 -306.33562 8.3275643e-07 8.0541699e-07 9.0466727e-07 7.8818502e-07 -306.33562 0 550000 -306.33562 -306.33562 5.0446852e-09 1.2949013e-08 2.1493761e-08 -1.9308719e-08 -306.33562 0 550038 -306.33562 -306.33562 3.3163957e-10 -8.1072025e-10 -3.1031895e-10 2.1159579e-09 -306.33562 0 Loop time of 0.65554 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.335445951 -306.335620017 -306.335620017 Force two-norm initial, final = 0.223338 6.29892e-12 Force max component initial, final = 0.219038 2.5073e-12 Final line search alpha, max atom move = 1 2.5073e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55772 | 0.55772 | 0.55772 | 0.0 | 85.08 Neigh | 0.023057 | 0.023057 | 0.023057 | 0.0 | 3.52 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 2.85 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05531 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550038 -306.33303 -306.33303 13.557694 -108.69432 53.550075 95.817326 -306.33303 0 550100 -306.33315 -306.33315 -4.2968586 -6.8925512 -5.9502422 -0.0477823 -306.33315 0 550200 -306.33315 -306.33315 -0.69457607 -0.40365851 -0.72942525 -0.95064446 -306.33315 0 550300 -306.33315 -306.33315 -0.57305156 0.1280512 -1.5474001 -0.29980581 -306.33315 0 550400 -306.33315 -306.33315 -0.13821006 0.027898957 -0.38894195 -0.053587185 -306.33315 0 550500 -306.33315 -306.33315 -0.090786751 -0.14786609 -0.066211782 -0.058282383 -306.33315 0 550600 -306.33315 -306.33315 -0.065667602 -0.11313989 -0.046068017 -0.037794904 -306.33315 0 550607 -306.33315 -306.33315 0.013168665 0.011189953 0.01392171 0.014394332 -306.33315 0 Loop time of 0.47531 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 = -306.333027933 -306.333149284 -306.333149284 Force two-norm initial, final = 0.186747 3.49374e-05 Force max component initial, final = 0.128824 1.7058e-05 Final line search alpha, max atom move = 1 1.7058e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41402 | 0.41402 | 0.41402 | 0.0 | 87.10 Neigh | 0.0074775 | 0.0074775 | 0.0074775 | 0.0 | 1.57 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 2.75 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.04009 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550607 -306.33309 -306.33309 -36.723505 -192.15826 73.872831 8.114919 -306.33309 0 550700 -306.3334 -306.3334 0.14191423 -0.048392186 0.20658577 0.26754911 -306.3334 0 550800 -306.3334 -306.3334 -0.030008265 -0.16540063 -0.09497533 0.17035117 -306.3334 0 550900 -306.3334 -306.3334 0.011898563 0.0067180878 0.010988483 0.017989118 -306.3334 0 550989 -306.3334 -306.3334 -0.0012241005 0.00027100421 -0.0024227885 -0.0015205173 -306.3334 0 Loop time of 0.342693 on 1 procs for 382 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 = -306.333093284 -306.333401774 -306.333401774 Force two-norm initial, final = 0.252074 5.74852e-06 Force max component initial, final = 0.227748 2.87083e-06 Final line search alpha, max atom move = 1 2.87083e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29693 | 0.29693 | 0.29693 | 0.0 | 86.65 Neigh | 0.0051763 | 0.0051763 | 0.0051763 | 0.0 | 1.51 Comm | 0.0098829 | 0.0098829 | 0.0098829 | 0.0 | 2.88 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.10 Other | | 0.03031 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550989 -306.33662 -306.33662 -74.858822 -236.21893 89.401795 -77.759329 -306.33662 0 551000 -306.33723 -306.33723 -6.2678677 3.0744182 -16.716734 -5.1612871 -306.33723 0 551100 -306.3373 -306.3373 -0.19090115 -0.28193461 -0.49357412 0.20280529 -306.3373 0 551200 -306.3373 -306.3373 -0.25384611 -0.52297277 -0.042941598 -0.19562397 -306.3373 0 551300 -306.3373 -306.3373 -0.22769292 -0.36112175 -0.11339891 -0.20855809 -306.3373 0 551400 -306.3373 -306.3373 0.28241779 0.31217667 0.17655395 0.35852274 -306.3373 0 551500 -306.3373 -306.3373 0.0018767792 0.063225662 -0.008759441 -0.048835883 -306.3373 0 551558 -306.3373 -306.3373 0.00078351281 0.00042049618 -0.00021106789 0.0021411101 -306.3373 0 Loop time of 0.496743 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 = -306.336620355 -306.337302935 -306.337302935 Force two-norm initial, final = 0.324866 8.87861e-06 Force max component initial, final = 0.279948 2.53721e-06 Final line search alpha, max atom move = 1 2.53721e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42837 | 0.42837 | 0.42837 | 0.0 | 86.24 Neigh | 0.010062 | 0.010062 | 0.010062 | 0.0 | 2.03 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 2.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04347 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 551558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551558 -306.34493 -306.34493 -99.611923 -239.27593 100.43995 -159.99979 -306.34493 0 551600 -306.34606 -306.34606 -27.093842 -21.963219 -48.252593 -11.065714 -306.34606 0 551700 -306.34611 -306.34611 -5.3468259 -9.7546374 -8.271614 1.9857736 -306.34611 0 551800 -306.34611 -306.34611 -0.31757128 0.095793172 -0.53178225 -0.51672475 -306.34611 0 551900 -306.34611 -306.34611 -0.98995299 -0.99516657 -0.64731444 -1.327378 -306.34611 0 552000 -306.34611 -306.34611 -0.029329421 0.018751178 0.033341876 -0.14008132 -306.34611 0 552100 -306.34611 -306.34611 0.077191251 -0.020391709 0.28609535 -0.034129889 -306.34611 0 552200 -306.34611 -306.34611 0.024087986 -0.005040242 0.054668823 0.022635377 -306.34611 0 552300 -306.34611 -306.34611 -0.00010705274 -0.0026645076 0.0015705059 0.00077284351 -306.34611 0 552319 -306.34611 -306.34611 -0.010102039 -0.012387613 -0.010458281 -0.0074602232 -306.34611 0 Loop time of 0.655704 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.344927887 -306.346110204 -306.346110204 Force two-norm initial, final = 0.376483 2.1278e-05 Force max component initial, final = 0.283526 1.46799e-05 Final line search alpha, max atom move = 1 1.46799e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55854 | 0.55854 | 0.55854 | 0.0 | 85.18 Neigh | 0.019289 | 0.019289 | 0.019289 | 0.0 | 2.94 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 2.99 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Other | | 0.0575 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 552319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552319 -306.35894 -306.35894 -109.40865 -207.45804 112.61193 -233.37985 -306.35894 0 552400 -306.36062 -306.36062 -56.334051 -42.814796 -75.28762 -50.899738 -306.36062 0 552500 -306.36066 -306.36066 0.28786238 0.33838004 0.14254021 0.38266689 -306.36066 0 552600 -306.36066 -306.36066 0.27118646 -0.065810079 0.3170586 0.56231086 -306.36066 0 552700 -306.36066 -306.36066 0.19128043 0.2605075 0.044425941 0.26890786 -306.36066 0 552800 -306.36066 -306.36066 -0.024302821 -0.10898554 0.00042999862 0.035647081 -306.36066 0 552900 -306.36066 -306.36066 -0.0017303078 -0.0030501971 -0.0046796045 0.0025388783 -306.36066 0 553000 -306.36066 -306.36066 -0.00010959702 -0.00013249088 -0.00010644406 -8.9856113e-05 -306.36066 0 553100 -306.36066 -306.36066 9.2699972e-09 6.2964342e-08 6.4796076e-08 -9.9950426e-08 -306.36066 0 553132 -306.36066 -306.36066 3.8641731e-08 3.5419662e-08 3.9401673e-08 4.1103856e-08 -306.36066 0 Loop time of 0.693518 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.35894322 -306.360656529 -306.360656529 Force two-norm initial, final = 0.411222 8.7672e-11 Force max component initial, final = 0.276478 4.86971e-11 Final line search alpha, max atom move = 1 4.86971e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59933 | 0.59933 | 0.59933 | 0.0 | 86.42 Neigh | 0.010559 | 0.010559 | 0.010559 | 0.0 | 1.52 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 2.95 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.11 Other | | 0.06229 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 553132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553132 -306.37864 -306.37864 -105.28245 -146.91637 121.50679 -290.43776 -306.37864 0 553200 -306.38068 -306.38068 -20.854972 -21.298459 -37.883972 -3.3824849 -306.38068 0 553300 -306.38077 -306.38077 3.9569584 2.7667807 5.6622658 3.4418287 -306.38077 0 553400 -306.38078 -306.38078 -0.073604333 -1.6865792 0.030112493 1.4356537 -306.38078 0 553500 -306.38078 -306.38078 0.0014225245 0.0039541551 0.00013686832 0.00017655026 -306.38078 0 553543 -306.38078 -306.38078 0.00038719068 0.00056508464 0.00028488546 0.00031160195 -306.38078 0 Loop time of 0.406876 on 1 procs for 411 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.378642943 -306.380776708 -306.380776708 Force two-norm initial, final = 0.430741 1.41525e-06 Force max component initial, final = 0.343982 6.6918e-07 Final line search alpha, max atom move = 1 6.6918e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31438 | 0.31438 | 0.31438 | 0.0 | 77.27 Neigh | 0.044646 | 0.044646 | 0.044646 | 0.0 | 10.97 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 3.38 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.03366 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 105 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553543 -306.40313 -306.40313 -89.360469 -67.666348 121.45219 -321.86725 -306.40313 0 553600 -306.40529 -306.40529 17.005964 22.390547 30.556535 -1.9291902 -306.40529 0 553700 -306.40539 -306.40539 2.6782043 4.7001161 1.9598959 1.374601 -306.40539 0 553800 -306.40539 -306.40539 0.17352805 -0.41748509 0.98283746 -0.044768217 -306.40539 0 553900 -306.40539 -306.40539 -0.00068455237 -0.014999217 0.029017644 -0.016072085 -306.40539 0 553965 -306.40539 -306.40539 -7.1114278e-07 4.5555381e-06 1.0188522e-05 -1.6877489e-05 -306.40539 0 Loop time of 0.362965 on 1 procs for 422 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.403131726 -306.405390232 -306.405390232 Force two-norm initial, final = 0.433671 1.70033e-07 Force max component initial, final = 0.381097 3.52987e-08 Final line search alpha, max atom move = 1 3.52987e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30092 | 0.30092 | 0.30092 | 0.0 | 82.91 Neigh | 0.019908 | 0.019908 | 0.019908 | 0.0 | 5.48 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 2.99 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.10 Other | | 0.03086 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 553965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553965 -306.43021 -306.43021 -70.041542 -0.41367454 110.4182 -320.12916 -306.43021 0 554000 -306.4319 -306.4319 41.679051 50.830721 36.617124 37.589309 -306.4319 0 554100 -306.43217 -306.43217 11.128438 13.811553 7.7226234 11.851137 -306.43217 0 554200 -306.43217 -306.43217 -0.41641169 -0.88896687 -0.29732713 -0.062941087 -306.43217 0 554300 -306.43218 -306.43218 -0.54756328 -0.86062329 -0.50454497 -0.27752159 -306.43218 0 554400 -306.43218 -306.43218 0.070717569 0.063397197 0.086520085 0.062235424 -306.43218 0 554500 -306.43218 -306.43218 0.093059199 0.21892843 0.017767405 0.042481763 -306.43218 0 554600 -306.43218 -306.43218 0.10064545 0.18383203 0.053073953 0.065030364 -306.43218 0 554700 -306.43218 -306.43218 0.14573736 0.17060489 0.096999529 0.16960765 -306.43218 0 554800 -306.43218 -306.43218 0.00051050979 0.0014589717 0.0046764032 -0.0046038455 -306.43218 0 554900 -306.43218 -306.43218 -0.00078670577 -0.00083227763 -0.00029405838 -0.0012337813 -306.43218 0 555000 -306.43218 -306.43218 -8.6979862e-06 -1.8990821e-05 -4.9271792e-06 -2.1759582e-06 -306.43218 0 555100 -306.43218 -306.43218 -7.8384247e-09 2.4040789e-08 -3.7772476e-08 -9.7835876e-09 -306.43218 0 555138 -306.43218 -306.43218 -9.5886639e-09 -1.2017988e-08 -7.1326234e-09 -9.6153797e-09 -306.43218 0 Loop time of 1.01592 on 1 procs for 1173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.430212552 -306.432175824 -306.432175824 Force two-norm initial, final = 0.41643 2.45069e-11 Force max component initial, final = 0.378935 1.42212e-11 Final line search alpha, max atom move = 1 1.42212e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86965 | 0.86965 | 0.86965 | 0.0 | 85.60 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 2.30 Comm | 0.029721 | 0.029721 | 0.029721 | 0.0 | 2.93 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.11 Other | | 0.09188 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 555138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555138 -306.45593 -306.45593 -51.937404 32.447794 90.180567 -278.44057 -306.45593 0 555200 -306.45716 -306.45716 -4.1807835 -12.082966 3.4375795 -3.8969643 -306.45716 0 555300 -306.45721 -306.45721 0.2114365 0.072246077 0.49844419 0.063619239 -306.45721 0 555400 -306.45721 -306.45721 -0.13655268 -0.080273125 -0.12422552 -0.2051594 -306.45721 0 555500 -306.45721 -306.45721 -0.0064123726 -0.0086241219 -0.0065281742 -0.0040848219 -306.45721 0 555530 -306.45721 -306.45721 -0.0032483205 -0.0021497655 -0.003898739 -0.003696457 -306.45721 0 Loop time of 0.37642 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.455930689 -306.457209581 -306.457209581 Force two-norm initial, final = 0.35939 7.17445e-06 Force max component initial, final = 0.32951 4.61205e-06 Final line search alpha, max atom move = 1 4.61205e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2944 | 0.2944 | 0.2944 | 0.0 | 78.21 Neigh | 0.037308 | 0.037308 | 0.037308 | 0.0 | 9.91 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 3.23 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.11 Other | | 0.03206 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 555530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555530 -306.47533 -306.47533 -27.555359 45.647256 64.726002 -193.03934 -306.47533 0 555600 -306.47579 -306.47579 10.010946 5.391567 1.1416449 23.499625 -306.47579 0 555700 -306.47581 -306.47581 -0.57853974 -0.59482491 -0.55819458 -0.58259974 -306.47581 0 555800 -306.47581 -306.47581 0.062221136 -0.13932914 0.20353464 0.12245791 -306.47581 0 555900 -306.47581 -306.47581 -0.083925883 -0.069190672 -0.087994442 -0.094592534 -306.47581 0 555960 -306.47581 -306.47581 -0.0032005625 0.0010789375 -0.00053360636 -0.010147019 -306.47581 0 Loop time of 0.390794 on 1 procs for 430 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475331085 -306.475813566 -306.475813566 Force two-norm initial, final = 0.251803 1.21754e-05 Force max component initial, final = 0.228403 1.20088e-05 Final line search alpha, max atom move = 1 1.20088e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31747 | 0.31747 | 0.31747 | 0.0 | 81.24 Neigh | 0.027032 | 0.027032 | 0.027032 | 0.0 | 6.92 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 3.12 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.10 Other | | 0.03366 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 555960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555960 -306.48427 -306.48427 1.732067 44.131061 37.294526 -76.229387 -306.48427 0 556000 -306.48433 -306.48433 0.38856623 -3.0861443 2.7510116 1.5008315 -306.48433 0 556100 -306.48433 -306.48433 -0.54495115 -0.72620233 -0.27452312 -0.634128 -306.48433 0 556200 -306.48433 -306.48433 -0.46585302 -0.84324065 -0.66283427 0.10851587 -306.48433 0 556300 -306.48433 -306.48433 -0.27596633 -0.12135873 -0.44494505 -0.2615952 -306.48433 0 556400 -306.48433 -306.48433 -0.26369916 -0.43842502 0.16943772 -0.52211017 -306.48433 0 556500 -306.48433 -306.48433 -0.021911663 -0.015419008 -0.030702134 -0.019613847 -306.48433 0 556600 -306.48433 -306.48433 -0.017128948 -0.015105643 -0.027774911 -0.00850629 -306.48433 0 556700 -306.48433 -306.48433 -0.00016079541 0.0014467217 -0.00038470509 -0.0015444029 -306.48433 0 556800 -306.48433 -306.48433 0.0046627407 0.0061930102 0.0018782329 0.0059169789 -306.48433 0 556900 -306.48433 -306.48433 0.00014612744 0.00016427927 3.1717841e-05 0.00024238522 -306.48433 0 557000 -306.48433 -306.48433 6.1624354e-07 2.1770428e-09 -2.8179357e-06 4.6644893e-06 -306.48433 0 557087 -306.48433 -306.48433 -5.4703138e-08 -1.8600999e-08 -6.5575768e-08 -7.9932648e-08 -306.48433 0 Loop time of 0.932821 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.484274641 -306.484332646 -306.484332646 Force two-norm initial, final = 0.114539 1.3616e-10 Force max component initial, final = 0.0901851 9.45785e-11 Final line search alpha, max atom move = 1 9.45785e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81149 | 0.81149 | 0.81149 | 0.0 | 86.99 Neigh | 0.0079682 | 0.0079682 | 0.0079682 | 0.0 | 0.85 Comm | 0.027516 | 0.027516 | 0.027516 | 0.0 | 2.95 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.10 Other | | 0.08469 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 557087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557087 -306.4812 -306.4812 29.724795 30.709704 9.5580152 48.906665 -306.4812 0 557100 -306.48146 -306.48146 -44.689535 -22.540651 -66.067216 -45.460739 -306.48146 0 557200 -306.48148 -306.48148 -0.21908673 -0.16891919 -0.32534844 -0.16299256 -306.48148 0 557300 -306.48148 -306.48148 0.42200646 0.28300688 0.51391205 0.46910047 -306.48148 0 557400 -306.48148 -306.48148 0.051745591 0.042739155 0.050535057 0.061962562 -306.48148 0 557500 -306.48148 -306.48148 0.0012595856 7.8182759e-05 0.00029733786 0.0034032362 -306.48148 0 557600 -306.48148 -306.48148 0.00014626758 0.0001015483 0.00016595387 0.00017130059 -306.48148 0 557700 -306.48148 -306.48148 7.765318e-05 7.0150694e-05 7.8951872e-05 8.3856975e-05 -306.48148 0 557800 -306.48148 -306.48148 1.330605e-07 1.1675716e-07 1.1052208e-07 1.7190226e-07 -306.48148 0 557900 -306.48148 -306.48148 -1.8647883e-08 -1.3332117e-08 2.9893633e-09 -4.5600895e-08 -306.48148 0 557945 -306.48148 -306.48148 1.9987275e-09 7.5029941e-10 9.9373506e-10 4.252148e-09 -306.48148 0 Loop time of 0.709876 on 1 procs for 858 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.48120086 -306.481482239 -306.481482239 Force two-norm initial, final = 0.0921922 5.85689e-12 Force max component initial, final = 0.0578597 5.03059e-12 Final line search alpha, max atom move = 1 5.03059e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61734 | 0.61734 | 0.61734 | 0.0 | 86.96 Neigh | 0.0072386 | 0.0072386 | 0.0072386 | 0.0 | 1.02 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 2.82 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.10 Other | | 0.0644 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 557945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557945 -306.46755 -306.46755 51.027509 11.105453 -17.563615 159.54069 -306.46755 0 558000 -306.46853 -306.46853 26.126863 40.468629 9.3681378 28.543822 -306.46853 0 558100 -306.46856 -306.46856 -3.1846137 -1.8264052 -3.0946741 -4.6327617 -306.46856 0 558200 -306.46856 -306.46856 -0.12045641 0.092565659 0.050183307 -0.50411821 -306.46856 0 558300 -306.46856 -306.46856 0.00018497115 0.00012628975 0.0001649284 0.00026369529 -306.46856 0 558400 -306.46856 -306.46856 8.5331323e-06 7.0148126e-06 6.3902795e-06 1.2194305e-05 -306.46856 0 558500 -306.46856 -306.46856 3.6404424e-08 4.672143e-08 1.6384487e-07 -1.0135303e-07 -306.46856 0 558583 -306.46856 -306.46856 5.8562935e-09 9.4665061e-09 8.5135425e-09 -4.1116813e-10 -306.46856 0 Loop time of 0.552227 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.467554492 -306.468557467 -306.468557467 Force two-norm initial, final = 0.219207 1.85748e-11 Force max component initial, final = 0.18876 1.12022e-11 Final line search alpha, max atom move = 1 1.12022e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47027 | 0.47027 | 0.47027 | 0.0 | 85.16 Neigh | 0.015342 | 0.015342 | 0.015342 | 0.0 | 2.78 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 2.97 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.10 Other | | 0.04952 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 558583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558583 -306.44673 -306.44673 63.274535 -7.8431448 -43.494029 241.16078 -306.44673 0 558600 -306.44833 -306.44833 18.078532 48.900678 3.843623 1.4912956 -306.44833 0 558700 -306.44854 -306.44854 6.681455 7.4951264 7.6083193 4.9409193 -306.44854 0 558800 -306.44855 -306.44855 -1.4951228 -1.8995293 -1.0582442 -1.527595 -306.44855 0 558900 -306.44855 -306.44855 -0.48683538 -0.70544806 -0.69684804 -0.058210032 -306.44855 0 559000 -306.44855 -306.44855 0.0019038165 0.098730567 0.024871997 -0.11789111 -306.44855 0 559100 -306.44855 -306.44855 0.0056157825 0.0077786731 0.0055946305 0.003474044 -306.44855 0 559200 -306.44855 -306.44855 8.5268636e-05 0.00012617543 9.486856e-05 3.4761919e-05 -306.44855 0 559300 -306.44855 -306.44855 -1.1675402e-07 6.6439189e-07 -6.8463437e-07 -3.3001958e-07 -306.44855 0 559400 -306.44855 -306.44855 6.9897031e-09 8.4407919e-09 6.3861735e-09 6.1421439e-09 -306.44855 0 559450 -306.44855 -306.44855 6.2975835e-10 -1.9492139e-09 4.0819849e-09 -2.4349599e-10 -306.44855 0 Loop time of 0.725669 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 = -306.446730572 -306.44854897 -306.44854897 Force two-norm initial, final = 0.324528 1.27978e-11 Force max component initial, final = 0.285364 4.83132e-12 Final line search alpha, max atom move = 1 4.83132e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61761 | 0.61761 | 0.61761 | 0.0 | 85.11 Neigh | 0.020871 | 0.020871 | 0.020871 | 0.0 | 2.88 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 2.96 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.11 Other | | 0.06476 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559450 -306.42255 -306.42255 69.184062 -17.756394 -66.751876 292.06045 -306.42255 0 559500 -306.42488 -306.42488 -2.2385997 18.550124 -16.568895 -8.6970277 -306.42488 0 559600 -306.42494 -306.42494 -0.22613611 -0.17268283 -0.078340306 -0.42738518 -306.42494 0 559700 -306.42494 -306.42494 -0.022246158 -0.27821581 0.15130727 0.060170071 -306.42494 0 559800 -306.42494 -306.42494 -0.0024167165 0.0036991608 -0.0095596702 -0.0013896401 -306.42494 0 559824 -306.42494 -306.42494 0.00011280507 0.0032332607 0.0044496384 -0.0073444839 -306.42494 0 Loop time of 0.345421 on 1 procs for 374 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.422545072 -306.424939966 -306.424939966 Force two-norm initial, final = 0.392817 1.09398e-05 Force max component initial, final = 0.345647 8.69028e-06 Final line search alpha, max atom move = 1 8.69028e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28183 | 0.28183 | 0.28183 | 0.0 | 81.59 Neigh | 0.022428 | 0.022428 | 0.022428 | 0.0 | 6.49 Comm | 0.010712 | 0.010712 | 0.010712 | 0.0 | 3.10 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.11 Other | | 0.03001 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 559824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559824 -306.39811 -306.39811 81.37591 4.9864064 -84.742339 323.88366 -306.39811 0 559900 -306.40073 -306.40073 34.690727 11.43598 41.751942 50.88426 -306.40073 0 560000 -306.40077 -306.40077 -3.0520649 -4.1196806 -0.97825066 -4.0582633 -306.40077 0 560100 -306.40077 -306.40077 -1.0109017 -2.1507217 0.4281099 -1.3100932 -306.40077 0 560200 -306.40077 -306.40077 -0.01365276 -0.099524689 -0.034081759 0.092648168 -306.40077 0 560300 -306.40077 -306.40077 -0.0053331272 -0.0042370714 -0.0054557827 -0.0063065276 -306.40077 0 560400 -306.40077 -306.40077 2.9595603e-05 9.3901405e-06 0.00015591384 -7.6517174e-05 -306.40077 0 560500 -306.40077 -306.40077 3.5328625e-05 4.0257889e-05 -1.1365394e-05 7.7093379e-05 -306.40077 0 560600 -306.40077 -306.40077 1.1619339e-09 -5.8340342e-08 5.9303768e-08 2.522375e-09 -306.40077 0 560700 -306.40077 -306.40077 4.1710017e-09 3.9452406e-08 -5.7740281e-08 3.080088e-08 -306.40077 0 560773 -306.40077 -306.40077 -2.9430394e-09 9.2255493e-11 -7.3215947e-10 -8.1892142e-09 -306.40077 0 Loop time of 0.830377 on 1 procs for 949 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.398108603 -306.400770195 -306.400770195 Force two-norm initial, final = 0.434268 1.25301e-11 Force max component initial, final = 0.383375 9.69147e-12 Final line search alpha, max atom move = 1 9.69147e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70323 | 0.70323 | 0.70323 | 0.0 | 84.69 Neigh | 0.027465 | 0.027465 | 0.027465 | 0.0 | 3.31 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 2.95 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.11 Other | | 0.0741 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 560773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560773 -306.38036 -306.38036 162.43508 63.146568 66.049865 358.10879 -306.38036 0 560800 -306.38161 -306.38161 -133.34792 -151.76669 -150.5063 -97.770767 -306.38161 0 560900 -306.3818 -306.3818 -1.278055 -0.18225004 -1.0759154 -2.5759996 -306.3818 0 561000 -306.3818 -306.3818 0.028559513 0.0083320647 0.025963479 0.051382996 -306.3818 0 561100 -306.3818 -306.3818 0.00077174155 0.0014828536 0.0020520752 -0.0012197041 -306.3818 0 561200 -306.3818 -306.3818 0.00011774349 -0.00054890887 0.00021261236 0.00068952699 -306.3818 0 561300 -306.3818 -306.3818 6.4915521e-07 -1.3438038e-06 1.3073694e-06 1.9839e-06 -306.3818 0 561400 -306.3818 -306.3818 3.8811717e-09 4.5766636e-09 1.107659e-09 5.9591924e-09 -306.3818 0 561486 -306.3818 -306.3818 1.4384957e-09 8.974358e-10 1.9298485e-09 1.4882029e-09 -306.3818 0 Loop time of 0.630355 on 1 procs for 713 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.380359402 -306.381804495 -306.381804495 Force two-norm initial, final = 0.450154 4.08297e-12 Force max component initial, final = 0.423966 2.28544e-12 Final line search alpha, max atom move = 1 2.28544e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52686 | 0.52686 | 0.52686 | 0.0 | 83.58 Neigh | 0.028113 | 0.028113 | 0.028113 | 0.0 | 4.46 Comm | 0.019111 | 0.019111 | 0.019111 | 0.0 | 3.03 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.0555 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561486 -306.35856 -306.35856 108.31901 64.232777 -77.305925 338.03017 -306.35856 0 561500 -306.36086 -306.36086 -51.930993 -61.266337 -32.554955 -61.971688 -306.36086 0 561600 -306.36126 -306.36126 -2.6346109 -6.8130059 1.8774719 -2.9682989 -306.36126 0 561700 -306.36129 -306.36129 -0.15419961 -0.25115314 -0.13580268 -0.075643001 -306.36129 0 561800 -306.36129 -306.36129 0.011832038 0.12240715 -0.0065157608 -0.080395277 -306.36129 0 561900 -306.36129 -306.36129 -0.013398524 -0.011962419 -0.023936538 -0.0042966167 -306.36129 0 562000 -306.36129 -306.36129 -5.8849253e-05 -6.8865489e-05 -6.095398e-05 -4.672829e-05 -306.36129 0 562100 -306.36129 -306.36129 2.7374075e-08 -1.3606408e-08 4.6897603e-08 4.8831029e-08 -306.36129 0 562200 -306.36129 -306.36129 -6.6859032e-09 -2.8555447e-09 -9.6456252e-09 -7.5565396e-09 -306.36129 0 562265 -306.36129 -306.36129 -3.2178523e-09 -3.7757362e-09 -6.2737184e-10 -5.250449e-09 -306.36129 0 Loop time of 0.682307 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.358557939 -306.361290363 -306.361290363 Force two-norm initial, final = 0.454512 8.30504e-12 Force max component initial, final = 0.400307 6.21689e-12 Final line search alpha, max atom move = 1 6.21689e-12 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57349 | 0.57349 | 0.57349 | 0.0 | 84.05 Neigh | 0.026905 | 0.026905 | 0.026905 | 0.0 | 3.94 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 2.99 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.11 Other | | 0.06062 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 562265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562265 -306.3413 -306.3413 127.51789 118.81151 -79.535355 343.27753 -306.3413 0 562300 -306.34356 -306.34356 31.671052 -12.905112 78.768474 29.149794 -306.34356 0 562400 -306.34373 -306.34373 -1.0185744 -1.1228076 -0.65696317 -1.2759524 -306.34373 0 562500 -306.34373 -306.34373 0.005176299 0.018004018 0.0046781893 -0.0071533102 -306.34373 0 562600 -306.34373 -306.34373 -0.037038008 -0.075303297 -0.043402406 0.0075916802 -306.34373 0 562700 -306.34373 -306.34373 0.00020036447 0.00027331742 0.00034414378 -1.6367789e-05 -306.34373 0 562796 -306.34373 -306.34373 -6.0678014e-06 -5.9852582e-06 -4.2374376e-06 -7.9807084e-06 -306.34373 0 Loop time of 0.439372 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 = -306.341299543 -306.343730065 -306.343730065 Force two-norm initial, final = 0.471067 1.46014e-08 Force max component initial, final = 0.406615 9.45228e-09 Final line search alpha, max atom move = 1 9.45228e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36954 | 0.36954 | 0.36954 | 0.0 | 84.11 Neigh | 0.018782 | 0.018782 | 0.018782 | 0.0 | 4.27 Comm | 0.013301 | 0.013301 | 0.013301 | 0.0 | 3.03 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.10 Other | | 0.03724 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 562796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562796 -306.32732 -306.32732 142.8805 160.77569 -74.12087 341.98668 -306.32732 0 562800 -306.32766 -306.32766 -93.959176 -122.60275 -333.30381 174.02903 -306.32766 0 562900 -306.32936 -306.32936 -1.2204408 -1.1718484 -1.0988184 -1.3906557 -306.32936 0 563000 -306.32936 -306.32936 -0.38578973 -0.51677557 -0.49044411 -0.15014951 -306.32936 0 563100 -306.32936 -306.32936 -0.73202101 -0.72883294 -1.2853555 -0.18187462 -306.32936 0 563200 -306.32936 -306.32936 0.20521214 0.23811041 0.13711485 0.24041117 -306.32936 0 563300 -306.32936 -306.32936 0.058670129 0.010878364 0.045317184 0.11981484 -306.32936 0 563400 -306.32936 -306.32936 0.019491926 -0.00052360048 0.048389109 0.010610269 -306.32936 0 563500 -306.32936 -306.32936 0.01236356 0.072729882 -0.008366285 -0.027272916 -306.32936 0 563550 -306.32936 -306.32936 0.0033518925 0.021900542 -0.036574421 0.024729557 -306.32936 0 Loop time of 0.643092 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.327320613 -306.329362519 -306.329362519 Force two-norm initial, final = 0.479889 6.22319e-05 Force max component initial, final = 0.405187 4.33544e-05 Final line search alpha, max atom move = 1 4.33544e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54898 | 0.54898 | 0.54898 | 0.0 | 85.37 Neigh | 0.019083 | 0.019083 | 0.019083 | 0.0 | 2.97 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 2.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.05605 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 563550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563550 -306.31692 -306.31692 155.56323 188.59543 -61.294952 339.38921 -306.31692 0 563600 -306.31844 -306.31844 26.836619 46.160491 7.5127398 26.836626 -306.31844 0 563700 -306.31857 -306.31857 0.34065362 0.84832049 0.68969241 -0.51605204 -306.31857 0 563800 -306.31857 -306.31857 -0.010225105 -0.0090868453 0.095809374 -0.11739784 -306.31857 0 563900 -306.31857 -306.31857 -0.050940498 -0.065440889 -0.065689017 -0.021691589 -306.31857 0 564000 -306.31857 -306.31857 -0.0068224135 -0.0046479709 -0.0091747889 -0.0066444807 -306.31857 0 564100 -306.31857 -306.31857 -6.8925333e-08 -3.0900245e-08 -8.7162038e-08 -8.8713716e-08 -306.31857 0 564200 -306.31857 -306.31857 -3.8292343e-09 9.3738334e-09 -1.7701403e-08 -3.1601336e-09 -306.31857 0 564300 -306.31857 -306.31857 1.4342805e-09 2.2282308e-09 -1.8169021e-10 2.2563009e-09 -306.31857 0 564311 -306.31857 -306.31857 1.2711681e-11 -1.2617051e-09 1.6455139e-10 1.1352887e-09 -306.31857 0 Loop time of 0.656356 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.316920169 -306.318571441 -306.318571441 Force two-norm initial, final = 0.482761 2.34466e-12 Force max component initial, final = 0.402215 1.4954e-12 Final line search alpha, max atom move = 1 1.4954e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56443 | 0.56443 | 0.56443 | 0.0 | 85.99 Neigh | 0.01302 | 0.01302 | 0.01302 | 0.0 | 1.98 Comm | 0.019496 | 0.019496 | 0.019496 | 0.0 | 2.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.11 Other | | 0.05855 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 564311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564311 -306.31045 -306.31045 158.28718 199.01257 -44.344834 320.19381 -306.31045 0 564400 -306.31161 -306.31161 7.1792701 2.7832527 12.442041 6.3125171 -306.31161 0 564500 -306.31167 -306.31167 0.065101462 0.18974414 -0.094561226 0.10012148 -306.31167 0 564600 -306.31167 -306.31167 0.00022300273 0.00070682613 0.0024485185 -0.0024863364 -306.31167 0 564700 -306.31167 -306.31167 3.5445591e-06 -0.00018637508 3.0605251e-05 0.00016640351 -306.31167 0 564800 -306.31167 -306.31167 9.9081007e-08 9.8623713e-08 1.0519209e-07 9.3427218e-08 -306.31167 0 564878 -306.31167 -306.31167 6.069121e-09 4.6475299e-09 7.8739895e-09 5.6858436e-09 -306.31167 0 Loop time of 0.509554 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 = -306.310450664 -306.311667073 -306.311667073 Force two-norm initial, final = 0.461299 1.33865e-11 Force max component initial, final = 0.379571 9.33867e-12 Final line search alpha, max atom move = 1 9.33867e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42392 | 0.42392 | 0.42392 | 0.0 | 83.19 Neigh | 0.025544 | 0.025544 | 0.025544 | 0.0 | 5.01 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 3.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.04384 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564878 -306.30718 -306.30718 138.1618 175.38378 -30.656569 269.75819 -306.30718 0 564900 -306.30777 -306.30777 53.305419 30.073851 66.762453 63.079954 -306.30777 0 565000 -306.30791 -306.30791 -1.2438626 -0.40277003 -0.71925595 -2.6095619 -306.30791 0 565100 -306.30791 -306.30791 -1.5358072 -1.740711 -1.61223 -1.2544806 -306.30791 0 565200 -306.30792 -306.30792 -0.46422332 -0.20348816 -0.69125382 -0.49792799 -306.30792 0 565300 -306.30792 -306.30792 -0.0092773159 -0.028992364 -0.00021714107 0.0013775572 -306.30792 0 565400 -306.30792 -306.30792 -0.00080644066 -0.0037054853 -0.0031910097 0.004477173 -306.30792 0 565500 -306.30792 -306.30792 -0.00012618736 -0.00017022882 0.0014465066 -0.0016548399 -306.30792 0 565600 -306.30792 -306.30792 3.0003115e-06 2.4028032e-06 3.4315325e-06 3.1665986e-06 -306.30792 0 565700 -306.30792 -306.30792 1.5082809e-09 5.4979821e-09 5.0054829e-09 -5.9786224e-09 -306.30792 0 565720 -306.30792 -306.30792 -1.3202554e-08 -4.9597439e-09 -1.1853703e-07 8.3889111e-08 -306.30792 0 Loop time of 0.742249 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307181597 -306.307915803 -306.307915803 Force two-norm initial, final = 0.390134 1.73114e-10 Force max component initial, final = 0.31987 1.40614e-10 Final line search alpha, max atom move = 1 1.40614e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62755 | 0.62755 | 0.62755 | 0.0 | 84.55 Neigh | 0.026902 | 0.026902 | 0.026902 | 0.0 | 3.62 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 3.00 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.11 Other | | 0.06457 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565720 -306.30554 -306.30554 100.4934 120.4376 -18.491708 199.53431 -306.30554 0 565800 -306.30586 -306.30586 1.3960687 1.4773888 1.4413236 1.2694936 -306.30586 0 565900 -306.30587 -306.30587 0.089320105 0.17256859 0.059561419 0.0358303 -306.30587 0 566000 -306.30587 -306.30587 0.065254032 0.1356696 0.20422321 -0.14413072 -306.30587 0 566100 -306.30587 -306.30587 0.00045192408 -0.00062926469 0.0020824712 -9.7434296e-05 -306.30587 0 566200 -306.30587 -306.30587 3.1815091e-06 3.1281799e-06 3.062748e-06 3.3535993e-06 -306.30587 0 566300 -306.30587 -306.30587 -1.6507749e-09 -1.5957787e-08 2.4051785e-09 8.6002843e-09 -306.30587 0 566400 -306.30587 -306.30587 1.0683335e-08 9.860617e-09 1.3658163e-08 8.531225e-09 -306.30587 0 566478 -306.30587 -306.30587 1.1923428e-09 2.9188474e-10 5.788208e-10 2.706323e-09 -306.30587 0 Loop time of 0.661576 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305543141 -306.305872255 -306.305872255 Force two-norm initial, final = 0.280625 3.89729e-12 Force max component initial, final = 0.236655 3.20974e-12 Final line search alpha, max atom move = 1 3.20974e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5681 | 0.5681 | 0.5681 | 0.0 | 85.87 Neigh | 0.016649 | 0.016649 | 0.016649 | 0.0 | 2.52 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 2.85 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.05723 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 566478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566478 -306.30441 -306.30441 55.123179 49.911687 -5.593461 121.05131 -306.30441 0 566500 -306.30447 -306.30447 -1.3988776 -1.0436916 -0.37708939 -2.7758519 -306.30447 0 566600 -306.30449 -306.30449 -1.5600561 -2.3032999 -1.5154376 -0.86143086 -306.30449 0 566700 -306.30449 -306.30449 -0.60932854 -0.56385643 -0.26173445 -1.0023948 -306.30449 0 566800 -306.30449 -306.30449 -0.11310859 -0.14573888 -0.21641134 0.022824441 -306.30449 0 566900 -306.30449 -306.30449 0.0022956389 0.00066142091 -0.00040289721 0.006628393 -306.30449 0 567000 -306.30449 -306.30449 -0.00074809537 2.9367034e-05 -0.0021549863 -0.00011866679 -306.30449 0 567100 -306.30449 -306.30449 -0.00027839073 -0.0002587437 -0.00031054017 -0.00026588834 -306.30449 0 567180 -306.30449 -306.30449 1.6092337e-06 1.3052836e-06 2.3555525e-06 1.1668651e-06 -306.30449 0 Loop time of 0.623345 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304405283 -306.30449261 -306.30449261 Force two-norm initial, final = 0.156376 3.50214e-09 Force max component initial, final = 0.143595 2.79466e-09 Final line search alpha, max atom move = 1 2.79466e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53942 | 0.53942 | 0.53942 | 0.0 | 86.54 Neigh | 0.011176 | 0.011176 | 0.011176 | 0.0 | 1.79 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 2.80 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05457 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 567180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567180 -306.30353 -306.30353 6.3644922 -23.746835 7.4643386 35.375973 -306.30353 0 567200 -306.30357 -306.30357 -2.6110935 -3.6015336 -1.7556399 -2.4761068 -306.30357 0 567300 -306.30357 -306.30357 -1.3671793 -1.5211034 -1.1102437 -1.4701908 -306.30357 0 567400 -306.30357 -306.30357 0.029076886 -0.078792831 0.091940735 0.074082755 -306.30357 0 567500 -306.30357 -306.30357 0.043999693 -0.036233182 0.19873908 -0.030506819 -306.30357 0 567600 -306.30357 -306.30357 0.075899062 0.082788134 0.062954609 0.081954443 -306.30357 0 567700 -306.30357 -306.30357 -0.0071186615 -0.038710018 -0.0066759587 0.024029992 -306.30357 0 567800 -306.30357 -306.30357 -0.00033700511 -6.5241026e-05 0.0034840752 -0.0044298495 -306.30357 0 567900 -306.30357 -306.30357 -0.0020707962 -0.0066959792 0.011977097 -0.011493506 -306.30357 0 568000 -306.30357 -306.30357 -1.248937e-07 3.9649593e-07 1.4540671e-06 -2.2252441e-06 -306.30357 0 568100 -306.30357 -306.30357 8.0636635e-08 -2.6812292e-07 -2.8115168e-07 7.9118451e-07 -306.30357 0 568200 -306.30357 -306.30357 -5.8880957e-09 -8.8615113e-09 -6.9851534e-09 -1.8176225e-09 -306.30357 0 568300 -306.30357 -306.30357 -2.9811265e-11 -3.0099161e-09 -3.5383976e-10 3.2743221e-09 -306.30357 0 568301 -306.30357 -306.30357 1.8108338e-09 -4.4830718e-09 1.5320649e-08 -5.4050754e-09 -306.30357 0 Loop time of 0.975562 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303533582 -306.303571893 -306.303571893 Force two-norm initial, final = 0.0563066 2.02191e-11 Force max component initial, final = 0.0419679 1.81755e-11 Final line search alpha, max atom move = 1 1.81755e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85635 | 0.85635 | 0.85635 | 0.0 | 87.78 Neigh | 0.0055871 | 0.0055871 | 0.0055871 | 0.0 | 0.57 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 2.73 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.11 Other | | 0.08573 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 568301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568301 -306.30359 -306.30359 -39.702368 -87.273354 20.551337 -52.385088 -306.30359 0 568400 -306.30379 -306.30379 -0.041589336 -1.0951117 0.18288916 0.78745455 -306.30379 0 568500 -306.30379 -306.30379 0.076393643 0.054127159 0.30197918 -0.12692541 -306.30379 0 568600 -306.30379 -306.30379 -0.046818783 -0.093906421 -0.024054552 -0.022495377 -306.30379 0 568700 -306.30379 -306.30379 0.032990282 0.025834882 0.038928875 0.03420709 -306.30379 0 568800 -306.30379 -306.30379 3.4720797e-05 -0.00011861657 2.0352289e-05 0.00020242667 -306.30379 0 568900 -306.30379 -306.30379 1.2403085e-05 1.1507986e-05 1.5457844e-05 1.0243426e-05 -306.30379 0 569000 -306.30379 -306.30379 2.1984666e-08 2.1486933e-08 2.2261115e-08 2.2205949e-08 -306.30379 0 569100 -306.30379 -306.30379 -1.2360442e-08 -2.4025951e-08 -1.0368408e-08 -2.6869685e-09 -306.30379 0 569200 -306.30379 -306.30379 -1.1865841e-09 1.0868399e-08 1.0675387e-08 -2.5103539e-08 -306.30379 0 569204 -306.30379 -306.30379 6.8858175e-09 1.2642033e-08 7.9396168e-09 7.5803194e-11 -306.30379 0 Loop time of 0.754746 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 = -306.30359345 -306.303792601 -306.303792601 Force two-norm initial, final = 0.132725 1.93891e-11 Force max component initial, final = 0.103536 1.49983e-11 Final line search alpha, max atom move = 1 1.49983e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66231 | 0.66231 | 0.66231 | 0.0 | 87.75 Neigh | 0.0059071 | 0.0059071 | 0.0059071 | 0.0 | 0.78 Comm | 0.021106 | 0.021106 | 0.021106 | 0.0 | 2.80 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.10 Other | | 0.06449 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 569204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569204 -306.30586 -306.30586 -77.831867 -132.91108 34.495367 -135.07989 -306.30586 0 569300 -306.30641 -306.30641 -0.90164147 -1.8687361 -0.29978586 -0.53640247 -306.30641 0 569400 -306.30641 -306.30641 -0.079571561 0.20567288 -0.3372015 -0.10718607 -306.30641 0 569500 -306.30641 -306.30641 -0.0016066004 -0.0017780123 -0.00069018762 -0.0023516013 -306.30641 0 569588 -306.30641 -306.30641 -4.1774407e-05 0.00099585517 0.0032169834 -0.0043381618 -306.30641 0 Loop time of 0.33653 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305860444 -306.306414344 -306.306414344 Force two-norm initial, final = 0.240666 6.5478e-06 Force max component initial, final = 0.160238 5.14593e-06 Final line search alpha, max atom move = 1 5.14593e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28507 | 0.28507 | 0.28507 | 0.0 | 84.71 Neigh | 0.012031 | 0.012031 | 0.012031 | 0.0 | 3.57 Comm | 0.010022 | 0.010022 | 0.010022 | 0.0 | 2.98 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.10 Other | | 0.02901 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 569588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569588 -306.31148 -306.31148 -106.60898 -159.80607 51.236569 -211.25744 -306.31148 0 569600 -306.31233 -306.31233 39.758038 91.426505 -22.588798 50.436408 -306.31233 0 569700 -306.31254 -306.31254 -0.29801374 1.9118452 -2.3380124 -0.46787403 -306.31254 0 569800 -306.31254 -306.31254 -0.6122881 -0.15168837 0.10911866 -1.7942946 -306.31254 0 569900 -306.31254 -306.31254 0.34963988 0.51129701 0.1631563 0.37446632 -306.31254 0 570000 -306.31254 -306.31254 -0.00089466285 0.040711589 -0.052133771 0.0087381929 -306.31254 0 570002 -306.31254 -306.31254 -0.01054905 -0.010914758 -0.010657076 -0.010075316 -306.31254 0 Loop time of 0.37641 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311478881 -306.312544706 -306.312544706 Force two-norm initial, final = 0.335271 2.58913e-05 Force max component initial, final = 0.250563 1.29451e-05 Final line search alpha, max atom move = 1 1.29451e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31171 | 0.31171 | 0.31171 | 0.0 | 82.81 Neigh | 0.021059 | 0.021059 | 0.021059 | 0.0 | 5.59 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 3.05 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.10 Other | | 0.0317 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 570002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570002 -306.3212 -306.3212 -128.10544 -165.97382 65.628493 -283.97099 -306.3212 0 570100 -306.32288 -306.32288 34.573228 31.839241 19.97207 51.908373 -306.32288 0 570200 -306.3229 -306.3229 0.058459137 0.061643649 0.0021957339 0.11153803 -306.3229 0 570300 -306.3229 -306.3229 0.041397736 0.13341795 0.086699618 -0.095924362 -306.3229 0 570400 -306.32291 -306.32291 -0.12249356 0.16391424 -0.23009697 -0.30129796 -306.32291 0 570491 -306.32291 -306.32291 0.0051603825 0.025699356 -0.018142408 0.0079242001 -306.32291 0 Loop time of 0.43246 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.321195234 -306.322905019 -306.322905019 Force two-norm initial, final = 0.416109 4.53203e-05 Force max component initial, final = 0.336732 3.04715e-05 Final line search alpha, max atom move = 1 3.04715e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35279 | 0.35279 | 0.35279 | 0.0 | 81.58 Neigh | 0.030603 | 0.030603 | 0.030603 | 0.0 | 7.08 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 3.11 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.09 Other | | 0.03513 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 570491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570491 -306.33597 -306.33597 -143.52493 -147.7126 71.432408 -354.2946 -306.33597 0 570500 -306.33755 -306.33755 81.482154 79.015596 78.012942 87.417924 -306.33755 0 570600 -306.33841 -306.33841 8.0408718 3.5096465 11.484747 9.1282225 -306.33841 0 570700 -306.33842 -306.33842 1.0672163 0.7222749 1.125459 1.3539149 -306.33842 0 570800 -306.33842 -306.33842 1.0348961 0.72358331 0.92115386 1.4599512 -306.33842 0 570900 -306.33843 -306.33843 0.21946795 0.23701447 0.22632253 0.19506684 -306.33843 0 571000 -306.33843 -306.33843 0.076848332 0.0076657911 0.011982986 0.21089622 -306.33843 0 571100 -306.33843 -306.33843 -0.008464077 0.10514704 -0.044145974 -0.086393292 -306.33843 0 571191 -306.33843 -306.33843 -0.032944301 -0.032049264 -0.056408754 -0.010374884 -306.33843 0 Loop time of 0.630531 on 1 procs for 700 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.335967535 -306.338426943 -306.338426943 Force two-norm initial, final = 0.484192 7.8824e-05 Force max component initial, final = 0.420008 6.68334e-05 Final line search alpha, max atom move = 1 6.68334e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53184 | 0.53184 | 0.53184 | 0.0 | 84.35 Neigh | 0.025965 | 0.025965 | 0.025965 | 0.0 | 4.12 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 2.89 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.05376 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 571191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571191 -306.3571 -306.3571 -155.83628 -110.62675 64.350775 -421.23286 -306.3571 0 571200 -306.35914 -306.35914 120.16207 110.62534 94.722337 155.13854 -306.35914 0 571300 -306.36034 -306.36034 14.877793 7.7033794 11.30664 25.623361 -306.36034 0 571400 -306.36036 -306.36036 -2.0029133 -3.4620776 -0.63335331 -1.913309 -306.36036 0 571500 -306.36036 -306.36036 -1.4497067 -0.72423237 -2.4833384 -1.1415495 -306.36036 0 571600 -306.36036 -306.36036 -0.17854009 0.49969732 -0.66581377 -0.36950382 -306.36036 0 571700 -306.36036 -306.36036 -0.28204948 -0.47900388 -0.20976337 -0.1573812 -306.36036 0 571800 -306.36036 -306.36036 -0.043195051 -0.17967968 0.13040348 -0.080308951 -306.36036 0 571900 -306.36036 -306.36036 0.00065597481 0.0069043516 -0.010889566 0.0059531391 -306.36036 0 572000 -306.36036 -306.36036 -0.00099723348 -0.0015729783 -0.0012451348 -0.00017358734 -306.36036 0 572100 -306.36036 -306.36036 -1.3422234e-05 -1.4121001e-05 -6.5963154e-06 -1.9549387e-05 -306.36036 0 572200 -306.36036 -306.36036 -1.877684e-06 -1.6753959e-06 -2.1012693e-06 -1.8563868e-06 -306.36036 0 572300 -306.36036 -306.36036 1.4786973e-08 1.256051e-08 -6.6740956e-09 3.8474504e-08 -306.36036 0 572373 -306.36036 -306.36036 -2.4329168e-09 -1.7681338e-08 6.2363092e-09 4.146278e-09 -306.36036 0 Loop time of 1.00579 on 1 procs for 1182 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.357098632 -306.36036492 -306.36036492 Force two-norm initial, final = 0.545434 2.35509e-11 Force max component initial, final = 0.499206 2.09484e-11 Final line search alpha, max atom move = 1 2.09484e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87108 | 0.87108 | 0.87108 | 0.0 | 86.61 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 1.77 Comm | 0.028202 | 0.028202 | 0.028202 | 0.0 | 2.80 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.10 Other | | 0.08751 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572373 -306.38578 -306.38578 -168.82838 -69.514082 43.328129 -480.29918 -306.38578 0 572400 -306.38934 -306.38934 -8.1829447 -13.47617 -1.9875582 -9.0851055 -306.38934 0 572500 -306.38977 -306.38977 -0.68893806 -1.4149346 -0.074131086 -0.57774845 -306.38977 0 572600 -306.38979 -306.38979 -0.69988104 0.13755775 -0.97812938 -1.2590715 -306.38979 0 572700 -306.38979 -306.38979 -0.070773714 -0.0053639761 -0.36716335 0.16020619 -306.38979 0 572800 -306.38979 -306.38979 -0.50504493 -0.95474407 -0.2227802 -0.33761054 -306.38979 0 572900 -306.38979 -306.38979 0.20368927 0.45508026 0.059561831 0.096425708 -306.38979 0 573000 -306.38979 -306.38979 -0.008306776 -0.0070888032 -0.0092191917 -0.0086123332 -306.38979 0 573100 -306.38979 -306.38979 -5.2808876e-08 -1.9565647e-05 1.7816653e-05 1.5905678e-06 -306.38979 0 573200 -306.38979 -306.38979 -1.4917865e-07 1.7218134e-07 -8.1322437e-07 1.9350708e-07 -306.38979 0 573274 -306.38979 -306.38979 -4.0588207e-08 -2.1843457e-08 -6.8528472e-08 -3.1392693e-08 -306.38979 0 Loop time of 0.808733 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.385777441 -306.389788712 -306.389788712 Force two-norm initial, final = 0.60232 9.50735e-11 Force max component initial, final = 0.569006 8.11342e-11 Final line search alpha, max atom move = 1 8.11342e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67558 | 0.67558 | 0.67558 | 0.0 | 83.54 Neigh | 0.039761 | 0.039761 | 0.039761 | 0.0 | 4.92 Comm | 0.02393 | 0.02393 | 0.02393 | 0.0 | 2.96 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.06855 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 573274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573274 -306.42206 -306.42206 -186.59077 -49.169782 12.322529 -522.92505 -306.42206 0 573300 -306.42588 -306.42588 -74.55126 -131.43944 -17.537486 -74.676856 -306.42588 0 573400 -306.4265 -306.4265 -4.285854 -9.6465117 1.1082089 -4.3192591 -306.4265 0 573500 -306.42653 -306.42653 -0.4422276 -0.84222799 -5.3007359 4.8162811 -306.42653 0 573600 -306.42653 -306.42653 -0.42457392 -0.28467154 -0.49663946 -0.49241076 -306.42653 0 573700 -306.42653 -306.42653 0.038750607 0.065533551 0.058143691 -0.0074254193 -306.42653 0 573764 -306.42653 -306.42653 -0.00047677675 -0.00057826675 -0.0004297737 -0.00042228981 -306.42653 0 Loop time of 0.449927 on 1 procs for 490 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 = -306.422058182 -306.426531371 -306.426531371 Force two-norm initial, final = 0.647451 1.53458e-06 Force max component initial, final = 0.619266 6.84463e-07 Final line search alpha, max atom move = 1 6.84463e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36819 | 0.36819 | 0.36819 | 0.0 | 81.83 Neigh | 0.029924 | 0.029924 | 0.029924 | 0.0 | 6.65 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 3.12 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.10 Other | | 0.03724 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 573764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573764 -306.46382 -306.46382 -198.53366 -44.902743 -21.126689 -529.57155 -306.46382 0 573800 -306.46764 -306.46764 -60.681517 -104.99393 -47.624025 -29.426594 -306.46764 0 573900 -306.46808 -306.46808 -0.25054692 -2.2000052 1.6880126 -0.2396482 -306.46808 0 574000 -306.46808 -306.46808 -0.0044023424 0.10885505 0.026219643 -0.14828172 -306.46808 0 574100 -306.46808 -306.46808 -0.083907916 -0.0847508 -0.090025854 -0.076947094 -306.46808 0 574200 -306.46808 -306.46808 8.8692634e-05 -0.00035668737 0.00043337397 0.00018939131 -306.46808 0 574300 -306.46808 -306.46808 -8.9155147e-08 6.1988495e-07 9.6165002e-07 -1.8490004e-06 -306.46808 0 574400 -306.46808 -306.46808 -1.5281307e-07 -8.8838096e-08 -2.1714809e-07 -1.5245303e-07 -306.46808 0 574457 -306.46808 -306.46808 -1.1508345e-08 -9.2986794e-09 1.0607079e-08 -3.5833436e-08 -306.46808 0 Loop time of 0.621647 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 = -306.463815619 -306.468083476 -306.468083476 Force two-norm initial, final = 0.65349 4.57483e-11 Force max component initial, final = 0.626882 4.24305e-11 Final line search alpha, max atom move = 1 4.24305e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52343 | 0.52343 | 0.52343 | 0.0 | 84.20 Neigh | 0.025325 | 0.025325 | 0.025325 | 0.0 | 4.07 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 3.07 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.05302 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 574457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574457 -306.50616 -306.50616 -189.941 -42.73768 -49.118898 -477.96642 -306.50616 0 574500 -306.50915 -306.50915 33.145796 47.72606 32.024146 19.687183 -306.50915 0 574600 -306.50936 -306.50936 19.642604 -0.27947688 45.659792 13.547499 -306.50936 0 574700 -306.50936 -306.50936 0.42453209 0.019259317 0.56482107 0.68951589 -306.50936 0 574800 -306.50936 -306.50936 0.86762023 0.079825893 1.6003396 0.92269514 -306.50936 0 574900 -306.50936 -306.50936 0.0116218 0.024208731 -0.0024326819 0.013089351 -306.50936 0 575000 -306.50936 -306.50936 -6.4927199e-06 -7.6874322e-05 3.8887803e-05 1.8508359e-05 -306.50936 0 575100 -306.50936 -306.50936 -1.9790222e-08 -2.9104527e-07 -1.0076344e-07 3.3243804e-07 -306.50936 0 575200 -306.50936 -306.50936 -1.6154731e-07 2.8277549e-07 -3.9739597e-07 -3.7002146e-07 -306.50936 0 575300 -306.50936 -306.50936 1.5071519e-09 3.9433435e-10 -1.4656348e-08 1.8783469e-08 -306.50936 0 575345 -306.50936 -306.50936 1.2279167e-08 8.4799446e-09 2.0797798e-08 7.5597572e-09 -306.50936 0 Loop time of 0.782882 on 1 procs for 888 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.506159602 -306.509363593 -306.509363593 Force two-norm initial, final = 0.591126 2.82724e-11 Force max component initial, final = 0.565569 2.45988e-11 Final line search alpha, max atom move = 1 2.45988e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65668 | 0.65668 | 0.65668 | 0.0 | 83.88 Neigh | 0.036212 | 0.036212 | 0.036212 | 0.0 | 4.63 Comm | 0.023522 | 0.023522 | 0.023522 | 0.0 | 3.00 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.10 Other | | 0.06549 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 92 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 : 575345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575345 -306.54211 -306.54211 -161.48568 -45.139051 -70.349156 -368.96883 -306.54211 0 575400 -306.54374 -306.54374 2.4418691 -10.001623 14.086453 3.2407768 -306.54374 0 575500 -306.54383 -306.54383 -5.2107703 -9.1429712 3.1018092 -9.5911489 -306.54383 0 575600 -306.54383 -306.54383 -2.5017589 -3.8410864 -3.2392044 -0.42498577 -306.54383 0 575700 -306.54383 -306.54383 -0.35238703 -0.18862653 -0.19024513 -0.67828944 -306.54383 0 575800 -306.54383 -306.54383 -0.01725182 -0.0088686403 -0.16059248 0.11770566 -306.54383 0 575900 -306.54383 -306.54383 -0.015913141 -0.015849971 -0.016809775 -0.015079678 -306.54383 0 576000 -306.54383 -306.54383 0.0017371875 -0.0022609422 0.0063876249 0.0010848798 -306.54383 0 576100 -306.54383 -306.54383 -0.00070888362 -0.00071433052 -0.00069855722 -0.0007137631 -306.54383 0 576200 -306.54383 -306.54383 -3.5088023e-08 2.358473e-07 1.5000828e-07 -4.9111964e-07 -306.54383 0 576300 -306.54383 -306.54383 -1.5797046e-08 -1.0821049e-08 -1.3998943e-08 -2.2571147e-08 -306.54383 0 576392 -306.54383 -306.54383 1.4066581e-08 1.8969336e-08 1.9239698e-08 3.9907096e-09 -306.54383 0 Loop time of 0.933958 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.542106265 -306.543831137 -306.543831137 Force two-norm initial, final = 0.461843 3.34299e-11 Force max component initial, final = 0.436445 2.27515e-11 Final line search alpha, max atom move = 1 2.27515e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79284 | 0.79284 | 0.79284 | 0.0 | 84.89 Neigh | 0.031594 | 0.031594 | 0.031594 | 0.0 | 3.38 Comm | 0.027643 | 0.027643 | 0.027643 | 0.0 | 2.96 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.10 Other | | 0.08077 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 576392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576392 -306.56519 -306.56519 -121.28088 -53.617368 -87.758151 -222.46713 -306.56519 0 576400 -306.5655 -306.5655 21.09434 17.558836 18.815088 26.909096 -306.5655 0 576500 -306.56571 -306.56571 -0.39599876 -0.6673816 0.18917368 -0.70978837 -306.56571 0 576600 -306.56571 -306.56571 0.68515076 1.0119355 0.90714417 0.13637262 -306.56571 0 576700 -306.56571 -306.56571 0.31355415 0.51940713 -0.064486236 0.48574156 -306.56571 0 576800 -306.56572 -306.56572 -0.53433809 -0.62294636 -0.58397695 -0.39609097 -306.56572 0 576900 -306.56572 -306.56572 -0.10391981 -0.15792798 -0.2087326 0.054901159 -306.56572 0 577000 -306.56572 -306.56572 -0.077664164 -0.10879164 -0.094666046 -0.029534808 -306.56572 0 577100 -306.56572 -306.56572 -0.011618708 -0.031938221 -0.0067757318 0.0038578307 -306.56572 0 577200 -306.56572 -306.56572 -0.01758449 -0.01730518 -0.019345081 -0.01610321 -306.56572 0 577207 -306.56572 -306.56572 0.00035932436 0.0036066825 -0.0024560129 -7.2696571e-05 -306.56572 0 Loop time of 0.74507 on 1 procs for 815 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.565189895 -306.565715585 -306.565715585 Force two-norm initial, final = 0.296252 5.82892e-06 Force max component initial, final = 0.263084 4.26417e-06 Final line search alpha, max atom move = 1 4.26417e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62871 | 0.62871 | 0.62871 | 0.0 | 84.38 Neigh | 0.028511 | 0.028511 | 0.028511 | 0.0 | 3.83 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 3.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.10 Other | | 0.06464 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 577207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577207 -306.5719 -306.5719 -75.994166 -63.67558 -102.30756 -61.999359 -306.5719 0 577300 -306.57195 -306.57195 -0.18317181 -0.27013137 -0.12272967 -0.15665439 -306.57195 0 577400 -306.57195 -306.57195 -0.037782737 0.41940952 -0.44908725 -0.083670473 -306.57195 0 577500 -306.57195 -306.57195 0.0055582518 0.0058989094 -0.00048844875 0.011264295 -306.57195 0 577600 -306.57195 -306.57195 6.9404596e-05 0.00016064942 0.00015970078 -0.00011213641 -306.57195 0 577700 -306.57195 -306.57195 5.6077797e-07 5.1922914e-07 6.1628717e-07 5.4681762e-07 -306.57195 0 577800 -306.57195 -306.57195 -2.1895525e-10 -8.4975309e-10 -8.4040223e-10 1.0332896e-09 -306.57195 0 577814 -306.57195 -306.57195 3.7008083e-09 1.0730876e-08 -2.9921331e-09 3.3636816e-09 -306.57195 0 Loop time of 0.497907 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.571904782 -306.571952694 -306.571952694 Force two-norm initial, final = 0.161299 1.62152e-11 Force max component initial, final = 0.120965 1.26868e-11 Final line search alpha, max atom move = 1 1.26868e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43717 | 0.43717 | 0.43717 | 0.0 | 87.80 Neigh | 0.0032163 | 0.0032163 | 0.0032163 | 0.0 | 0.65 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 2.77 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.09 Other | | 0.04314 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 577814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577814 -306.56261 -306.56261 -29.971746 -66.923236 -113.12425 90.132249 -306.56261 0 577900 -306.56292 -306.56292 0.057121193 -0.88798837 0.39984339 0.65950856 -306.56292 0 578000 -306.56292 -306.56292 1.0221804 2.0493625 0.36197468 0.65520391 -306.56292 0 578100 -306.56292 -306.56292 0.13304628 0.12868617 0.29424189 -0.023789213 -306.56292 0 578200 -306.56292 -306.56292 0.35796301 0.33638937 0.39411256 0.34338708 -306.56292 0 578300 -306.56292 -306.56292 -0.027159941 0.10937591 -0.013562479 -0.17729326 -306.56292 0 578400 -306.56292 -306.56292 -0.042335609 0.025182669 -0.046817581 -0.10537191 -306.56292 0 578500 -306.56292 -306.56292 0.13658769 0.18968531 0.13463497 0.08544279 -306.56292 0 578600 -306.56292 -306.56292 0.072265765 0.06766486 0.07268733 0.076445105 -306.56292 0 578688 -306.56292 -306.56292 0.00025056356 -0.00055189192 -0.0012427244 0.002546307 -306.56292 0 Loop time of 0.754722 on 1 procs for 874 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.562614009 -306.562923607 -306.562923607 Force two-norm initial, final = 0.198533 4.07566e-06 Force max component initial, final = 0.133742 3.00979e-06 Final line search alpha, max atom move = 1 3.00979e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65428 | 0.65428 | 0.65428 | 0.0 | 86.69 Neigh | 0.011751 | 0.011751 | 0.011751 | 0.0 | 1.56 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 2.82 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.06647 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 578688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578688 -306.54086 -306.54086 19.670634 -44.400853 -117.68836 221.10112 -306.54086 0 578700 -306.54173 -306.54173 -32.813711 -3.5772208 -57.823572 -37.040341 -306.54173 0 578800 -306.54188 -306.54188 0.66821273 0.12279237 4.4244529 -2.542607 -306.54188 0 578900 -306.54188 -306.54188 0.0033486226 0.075444312 0.036275656 -0.1016741 -306.54188 0 579000 -306.54188 -306.54188 -0.026241786 -0.019413075 0.010828826 -0.070141109 -306.54188 0 Loop time of 0.281949 on 1 procs for 312 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 = -306.540863939 -306.54188117 -306.54188117 Force two-norm initial, final = 0.320017 9.04514e-05 Force max component initial, final = 0.261391 8.2901e-05 Final line search alpha, max atom move = 1 8.2901e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23072 | 0.23072 | 0.23072 | 0.0 | 81.83 Neigh | 0.018636 | 0.018636 | 0.018636 | 0.0 | 6.61 Comm | 0.0089979 | 0.0089979 | 0.0089979 | 0.0 | 3.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.10 Other | | 0.02325 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 579000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579000 -306.51149 -306.51149 82.053705 29.246351 -113.06496 329.97973 -306.51149 0 579100 -306.51332 -306.51332 8.6463438 13.491948 2.82078 9.6263032 -306.51332 0 579200 -306.51332 -306.51332 -0.76945901 -0.50982499 0.2257569 -2.024309 -306.51332 0 579300 -306.51332 -306.51332 -1.428628 -1.8052953 -0.29156346 -2.1890253 -306.51332 0 579400 -306.51332 -306.51332 0.32642333 0.43265225 0.28479855 0.26181918 -306.51332 0 579500 -306.51332 -306.51332 0.34670005 0.45721978 0.3065937 0.27628667 -306.51332 0 579600 -306.51332 -306.51332 0.046612676 0.068034028 0.04260787 0.029196129 -306.51332 0 579700 -306.51332 -306.51332 0.029256496 -0.032921086 0.036637042 0.084053531 -306.51332 0 579800 -306.51332 -306.51332 -0.0056796269 -0.0068173485 -0.0059336036 -0.0042879285 -306.51332 0 579884 -306.51332 -306.51332 0.00057157574 0.00056814266 0.00076963733 0.00037694722 -306.51332 0 Loop time of 0.77024 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.511486915 -306.51332346 -306.51332346 Force two-norm initial, final = 0.438286 1.39052e-06 Force max component initial, final = 0.390126 9.1026e-07 Final line search alpha, max atom move = 1 9.1026e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66037 | 0.66037 | 0.66037 | 0.0 | 85.74 Neigh | 0.019957 | 0.019957 | 0.019957 | 0.0 | 2.59 Comm | 0.022337 | 0.022337 | 0.022337 | 0.0 | 2.90 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.10 Other | | 0.06663 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 579884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579884 -306.47918 -306.47918 141.03838 120.47088 -100.28574 402.93 -306.47918 0 579900 -306.48126 -306.48126 4.1959051 17.006447 -5.5338225 1.1150905 -306.48126 0 580000 -306.48158 -306.48158 -1.1666908 -0.1715964 -0.070990879 -3.257485 -306.48158 0 580100 -306.4816 -306.4816 -0.053661467 -0.97469483 0.72250634 0.09120409 -306.4816 0 580200 -306.4816 -306.4816 -0.0011476609 0.0064799644 -0.001626737 -0.0082962103 -306.4816 0 580300 -306.4816 -306.4816 -0.041807035 -0.050300218 -0.036014128 -0.039106761 -306.4816 0 580353 -306.4816 -306.4816 0.0043322511 0.0054620097 0.004013515 0.0035212284 -306.4816 0 Loop time of 0.423866 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.47917554 -306.481596796 -306.481596796 Force two-norm initial, final = 0.53663 9.03927e-06 Force max component initial, final = 0.476434 6.45915e-06 Final line search alpha, max atom move = 1 6.45915e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35301 | 0.35301 | 0.35301 | 0.0 | 83.28 Neigh | 0.022039 | 0.022039 | 0.022039 | 0.0 | 5.20 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 2.95 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.10 Other | | 0.03582 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 580353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580353 -306.44767 -306.44767 183.53609 200.04829 -81.653497 432.21346 -306.44767 0 580400 -306.45017 -306.45017 -2.6276749 -3.1651919 -1.2795483 -3.4382846 -306.45017 0 580500 -306.45025 -306.45025 -0.82053126 -0.72849806 -0.66896309 -1.0641326 -306.45025 0 580600 -306.45025 -306.45025 -0.087275614 -0.23329238 -0.36163142 0.33309696 -306.45025 0 580700 -306.45025 -306.45025 0.38737147 0.61356771 0.33817365 0.21037304 -306.45025 0 580800 -306.45025 -306.45025 -0.0085995488 -0.0089326677 -0.0084986072 -0.0083673713 -306.45025 0 580900 -306.45025 -306.45025 -0.0017408913 0.0072343922 -0.01062473 -0.0018323365 -306.45025 0 581000 -306.45025 -306.45025 -0.0007305716 -0.00055838433 -0.00090552147 -0.000727809 -306.45025 0 581100 -306.45025 -306.45025 7.0155047e-08 -5.1038317e-07 -3.2215947e-07 1.0430078e-06 -306.45025 0 581170 -306.45025 -306.45025 -1.9868943e-09 6.6671605e-09 -6.2855879e-11 -1.2564988e-08 -306.45025 0 Loop time of 0.688827 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.447665853 -306.450249364 -306.450249364 Force two-norm initial, final = 0.595019 9.89775e-11 Force max component initial, final = 0.511164 2.84244e-11 Final line search alpha, max atom move = 1 2.84244e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58822 | 0.58822 | 0.58822 | 0.0 | 85.39 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 3.13 Comm | 0.020303 | 0.020303 | 0.020303 | 0.0 | 2.95 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.05795 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 581170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581170 -306.41929 -306.41929 214.11526 266.5214 -60.006417 435.83081 -306.41929 0 581200 -306.42154 -306.42154 39.250274 24.692644 52.993395 40.064782 -306.42154 0 581300 -306.42171 -306.42171 10.779761 10.7924 11.329815 10.217066 -306.42171 0 581400 -306.42172 -306.42172 0.19578491 0.095410307 0.19109572 0.30084869 -306.42172 0 581500 -306.42172 -306.42172 -0.35108541 -0.30551089 -0.44893203 -0.29881331 -306.42172 0 581600 -306.42172 -306.42172 0.00011154618 0.0031952794 0.002949699 -0.0058103398 -306.42172 0 581700 -306.42172 -306.42172 -3.1434292e-06 -2.4821778e-06 4.7813553e-07 -7.4262455e-06 -306.42172 0 581800 -306.42172 -306.42172 5.3745145e-08 1.1145732e-07 1.715063e-07 -1.2172819e-07 -306.42172 0 581900 -306.42172 -306.42172 -2.3581292e-08 -4.6326361e-09 -1.0924974e-08 -5.5186264e-08 -306.42172 0 581956 -306.42172 -306.42172 -1.1640191e-09 -1.5421802e-09 1.0343709e-09 -2.9842481e-09 -306.42172 0 Loop time of 0.704408 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.419286382 -306.421721986 -306.421721986 Force two-norm initial, final = 0.628105 6.67152e-12 Force max component initial, final = 0.515579 3.53012e-12 Final line search alpha, max atom move = 1 3.53012e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59584 | 0.59584 | 0.59584 | 0.0 | 84.59 Neigh | 0.026097 | 0.026097 | 0.026097 | 0.0 | 3.70 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 2.97 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.10 Other | | 0.06068 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 581956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581956 -306.39529 -306.39529 226.01959 295.93837 -43.165055 425.28545 -306.39529 0 582000 -306.3972 -306.3972 -10.01036 -9.9055068 -7.7401108 -12.385463 -306.3972 0 582100 -306.39737 -306.39737 -0.31564586 -0.22894761 -0.36325015 -0.35473983 -306.39737 0 582200 -306.39737 -306.39737 0.0077310866 0.010361863 0.010977719 0.0018536783 -306.39737 0 582300 -306.39737 -306.39737 0.12063736 0.19205505 0.3092677 -0.13941066 -306.39737 0 582400 -306.39737 -306.39737 -0.010585813 -0.010502216 -0.0060643189 -0.015190904 -306.39737 0 582500 -306.39737 -306.39737 -3.9994595e-05 -5.651325e-05 -0.00012153827 5.8067734e-05 -306.39737 0 582600 -306.39737 -306.39737 -6.1843439e-07 -1.1378989e-07 -5.9627515e-07 -1.1452381e-06 -306.39737 0 582700 -306.39737 -306.39737 -4.774536e-09 -4.8005185e-08 -1.4152388e-08 4.7833965e-08 -306.39737 0 582800 -306.39737 -306.39737 -1.6022359e-08 -2.7986175e-08 -1.3539994e-08 -6.5409066e-09 -306.39737 0 582804 -306.39737 -306.39737 -6.3185062e-10 4.2212539e-09 -4.2736935e-09 -1.8431122e-09 -306.39737 0 Loop time of 0.751277 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.395285468 -306.397370692 -306.397370692 Force two-norm initial, final = 0.630005 8.14299e-12 Force max component initial, final = 0.503261 5.06048e-12 Final line search alpha, max atom move = 1 5.06048e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63401 | 0.63401 | 0.63401 | 0.0 | 84.39 Neigh | 0.032379 | 0.032379 | 0.032379 | 0.0 | 4.31 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 2.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.06185 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 582804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582804 -306.37629 -306.37629 220.7419 283.32494 -26.357561 405.25834 -306.37629 0 582900 -306.37784 -306.37784 2.8164515 -5.0312084 21.089634 -7.6090717 -306.37784 0 583000 -306.37792 -306.37792 -0.47145052 -0.38816112 -0.58904178 -0.43714865 -306.37792 0 583100 -306.37792 -306.37792 0.45528934 0.34433561 0.51421104 0.50732138 -306.37792 0 583200 -306.37792 -306.37792 -0.0016490065 0.0015169643 -0.0020961872 -0.0043677964 -306.37792 0 583300 -306.37792 -306.37792 1.2871049e-06 -1.8124112e-06 -4.3662142e-05 4.9335868e-05 -306.37792 0 583400 -306.37792 -306.37792 7.2521539e-07 -8.3758207e-07 2.4409658e-06 5.7226241e-07 -306.37792 0 583500 -306.37792 -306.37792 -1.778406e-08 -1.7633081e-08 -2.0925125e-08 -1.4793974e-08 -306.37792 0 583520 -306.37792 -306.37792 -1.7580671e-08 -1.7522489e-08 -1.725458e-08 -1.7964944e-08 -306.37792 0 Loop time of 0.661445 on 1 procs for 716 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.376288124 -306.377921527 -306.377921527 Force two-norm initial, final = 0.596188 4.24209e-11 Force max component initial, final = 0.479724 2.12658e-11 Final line search alpha, max atom move = 1 2.12658e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55405 | 0.55405 | 0.55405 | 0.0 | 83.76 Neigh | 0.031949 | 0.031949 | 0.031949 | 0.0 | 4.83 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 2.93 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.0553 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 583520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583520 -306.3625 -306.3625 194.29046 224.93347 -6.5310434 364.46894 -306.3625 0 583600 -306.36352 -306.36352 -6.1318331 -5.7274765 -5.1808538 -7.4871689 -306.36352 0 583700 -306.36359 -306.36359 -6.4346341 -2.9102273 -13.143434 -3.2502412 -306.36359 0 583800 -306.36359 -306.36359 -1.1685483 -0.59816359 -0.85907997 -2.0484013 -306.36359 0 583900 -306.36359 -306.36359 -0.25686438 -0.29725411 -0.24054582 -0.23279322 -306.36359 0 584000 -306.36359 -306.36359 -0.014482833 -0.012393195 -0.014531936 -0.016523369 -306.36359 0 584100 -306.36359 -306.36359 -0.0024769377 0.0048180031 -0.0051534269 -0.0070953893 -306.36359 0 584200 -306.36359 -306.36359 -0.0016100095 0.0043902579 -0.0061073998 -0.0031128866 -306.36359 0 584300 -306.36359 -306.36359 3.5570845e-05 3.0507749e-05 3.9768128e-05 3.6436659e-05 -306.36359 0 584400 -306.36359 -306.36359 -2.2893858e-08 -8.3878054e-09 -3.057899e-08 -2.971478e-08 -306.36359 0 584500 -306.36359 -306.36359 2.2299452e-09 9.4578e-09 1.0640733e-08 -1.3408698e-08 -306.36359 0 584600 -306.36359 -306.36359 5.1629375e-10 -1.5179629e-09 3.831562e-09 -7.6471785e-10 -306.36359 0 584642 -306.36359 -306.36359 -2.1728524e-09 -2.1703569e-09 -2.5887571e-09 -1.7594433e-09 -306.36359 0 Loop time of 1.00654 on 1 procs for 1122 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.362495518 -306.363591882 -306.363591882 Force two-norm initial, final = 0.513169 5.04209e-12 Force max component initial, final = 0.431588 3.0671e-12 Final line search alpha, max atom move = 1 3.0671e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85541 | 0.85541 | 0.85541 | 0.0 | 84.99 Neigh | 0.035239 | 0.035239 | 0.035239 | 0.0 | 3.50 Comm | 0.028671 | 0.028671 | 0.028671 | 0.0 | 2.85 Output | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.10 Other | | 0.08549 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 584642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584642 -306.35324 -306.35324 142.7777 121.68364 14.332754 292.31671 -306.35324 0 584700 -306.35374 -306.35374 -7.0740211 -16.44308 1.4582368 -6.2372205 -306.35374 0 584800 -306.3538 -306.3538 1.4085014 1.5690119 1.3637363 1.2927561 -306.3538 0 584900 -306.3538 -306.3538 -0.2578821 -0.20591249 -0.34548744 -0.22224637 -306.3538 0 585000 -306.3538 -306.3538 9.7273021e-05 -0.00044206806 0.0012340883 -0.00050020115 -306.3538 0 585100 -306.3538 -306.3538 -0.001084327 -0.00073615524 -0.0015101891 -0.0010066366 -306.3538 0 585193 -306.3538 -306.3538 2.5460487e-07 9.603096e-07 2.3356902e-07 -4.30064e-07 -306.3538 0 Loop time of 0.482967 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.353243194 -306.353801062 -306.353801062 Force two-norm initial, final = 0.378193 3.29779e-09 Force max component initial, final = 0.346255 1.1377e-09 Final line search alpha, max atom move = 1 1.1377e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40591 | 0.40591 | 0.40591 | 0.0 | 84.05 Neigh | 0.022555 | 0.022555 | 0.022555 | 0.0 | 4.67 Comm | 0.013886 | 0.013886 | 0.013886 | 0.0 | 2.88 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.10 Other | | 0.04006 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 585193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585193 -306.34741 -306.34741 77.580864 -4.1984432 35.048891 201.89214 -306.34741 0 585200 -306.34749 -306.34749 -11.392787 -8.7436722 -7.8126257 -17.622062 -306.34749 0 585300 -306.34761 -306.34761 1.2294301 1.44015 2.2813293 -0.033189059 -306.34761 0 585400 -306.34761 -306.34761 -0.53579264 -0.68950719 0.10067444 -1.0185452 -306.34761 0 585500 -306.34762 -306.34762 0.97302068 0.4530075 0.92283371 1.5432208 -306.34762 0 585600 -306.34762 -306.34762 -0.015141699 -0.094843455 0.044445999 0.004972358 -306.34762 0 585630 -306.34762 -306.34762 -0.0034249665 -0.023441083 0.023966093 -0.01079991 -306.34762 0 Loop time of 0.39992 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.347407209 -306.347615739 -306.347615739 Force two-norm initial, final = 0.24402 4.76702e-05 Force max component initial, final = 0.2392 2.83989e-05 Final line search alpha, max atom move = 1 2.83989e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32848 | 0.32848 | 0.32848 | 0.0 | 82.14 Neigh | 0.026749 | 0.026749 | 0.026749 | 0.0 | 6.69 Comm | 0.011832 | 0.011832 | 0.011832 | 0.0 | 2.96 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.09 Other | | 0.03241 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 585630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585630 -306.34436 -306.34436 13.286266 -123.44691 54.731946 108.57376 -306.34436 0 585700 -306.3445 -306.3445 -0.32531915 -6.0477158 2.895416 2.1763423 -306.3445 0 585800 -306.3445 -306.3445 -0.52605119 0.19207695 -0.63402157 -1.1362089 -306.3445 0 585900 -306.3445 -306.3445 -0.87026156 -0.92340441 -0.42311756 -1.2642627 -306.3445 0 586000 -306.3445 -306.3445 3.0330393 3.5563775 2.8671161 2.6756243 -306.3445 0 586100 -306.3445 -306.3445 0.00085071094 -0.0089469097 0.0049976209 0.0065014216 -306.3445 0 586200 -306.3445 -306.3445 5.5518056e-05 -9.8805453e-05 0.00010025536 0.00016510426 -306.3445 0 586256 -306.3445 -306.3445 -1.8232077e-05 -3.7558752e-05 -7.9699415e-05 6.2561934e-05 -306.3445 0 Loop time of 0.533382 on 1 procs for 626 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 = -306.344357653 -306.344501616 -306.344501616 Force two-norm initial, final = 0.208999 1.96848e-07 Force max component initial, final = 0.146277 9.44326e-08 Final line search alpha, max atom move = 1 9.44326e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46223 | 0.46223 | 0.46223 | 0.0 | 86.66 Neigh | 0.010308 | 0.010308 | 0.010308 | 0.0 | 1.93 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 2.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.11 Other | | 0.04549 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 586256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586256 -306.34425 -306.34425 -42.740105 -214.37094 70.910207 15.240413 -306.34425 0 586300 -306.34459 -306.34459 -1.37735 -1.3812551 -2.4153424 -0.33545262 -306.34459 0 586400 -306.34459 -306.34459 0.042894649 0.083640992 0.035658639 0.0093843171 -306.34459 0 586500 -306.34459 -306.34459 -0.12245249 -0.13630684 -0.11232224 -0.11872838 -306.34459 0 586600 -306.34459 -306.34459 -0.00021975062 -0.00038144229 -5.4664418e-07 -0.00027726291 -306.34459 0 586700 -306.34459 -306.34459 -5.2654951e-09 -1.039089e-08 1.7678266e-08 -2.3083861e-08 -306.34459 0 586793 -306.34459 -306.34459 -1.7252602e-09 -4.1152055e-09 -3.8855542e-09 2.8249792e-09 -306.34459 0 Loop time of 0.475552 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 = -306.344253591 -306.344594828 -306.344594828 Force two-norm initial, final = 0.275986 1.27705e-11 Force max component initial, final = 0.254019 4.87745e-12 Final line search alpha, max atom move = 1 4.87745e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41261 | 0.41261 | 0.41261 | 0.0 | 86.76 Neigh | 0.0070555 | 0.0070555 | 0.0070555 | 0.0 | 1.48 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 2.80 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.10 Other | | 0.04203 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 586793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586793 -306.34792 -306.34792 -84.40026 -261.65843 83.612594 -75.154948 -306.34792 0 586800 -306.34851 -306.34851 -16.027123 -15.325711 -17.211814 -15.543843 -306.34851 0 586900 -306.34865 -306.34865 0.096508895 -0.58225489 1.0066016 -0.13482005 -306.34865 0 587000 -306.34866 -306.34866 0.54846658 1.0939608 0.28028465 0.2711543 -306.34866 0 587100 -306.34866 -306.34866 0.092844004 0.1876701 0.073315858 0.017546055 -306.34866 0 587200 -306.34866 -306.34866 -0.059692054 -0.14223513 0.24460334 -0.28144438 -306.34866 0 587300 -306.34866 -306.34866 0.012633153 0.018805284 0.015317951 0.0037762228 -306.34866 0 587400 -306.34866 -306.34866 -0.00011986795 0.037710887 0.033218078 -0.07128857 -306.34866 0 587500 -306.34866 -306.34866 0.00013608766 0.00066066965 -0.0017740402 0.0015216335 -306.34866 0 587600 -306.34866 -306.34866 9.1988252e-05 -8.1888981e-07 0.00079702331 -0.00052023966 -306.34866 0 587616 -306.34866 -306.34866 5.5558099e-06 4.9553804e-05 2.309502e-06 -3.5195876e-05 -306.34866 0 Loop time of 0.713426 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 = -306.347918972 -306.348656133 -306.348656133 Force two-norm initial, final = 0.348958 3.72239e-07 Force max component initial, final = 0.310025 7.98373e-08 Final line search alpha, max atom move = 1 7.98373e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6185 | 0.6185 | 0.6185 | 0.0 | 86.69 Neigh | 0.01115 | 0.01115 | 0.01115 | 0.0 | 1.56 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 2.91 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.06212 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 587616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587616 -306.35658 -306.35658 -108.63832 -261.30759 94.28845 -158.89582 -306.35658 0 587700 -306.3578 -306.3578 -0.1889609 0.36224106 -0.70049031 -0.22863345 -306.3578 0 587800 -306.35782 -306.35782 -0.72857552 -1.4529639 0.11188691 -0.84464955 -306.35782 0 587900 -306.35782 -306.35782 -0.29202791 -0.50679359 -0.05892082 -0.31036932 -306.35782 0 588000 -306.35782 -306.35782 0.029572824 0.080465831 0.0057152771 0.0025373634 -306.35782 0 588100 -306.35782 -306.35782 0.013051853 0.01458838 0.01188515 0.012682028 -306.35782 0 588200 -306.35782 -306.35782 0.0001580395 0.00031334419 0.00025255729 -9.1782984e-05 -306.35782 0 588300 -306.35782 -306.35782 7.2033175e-06 -6.3124924e-05 1.1000012e-05 7.3734865e-05 -306.35782 0 588400 -306.35782 -306.35782 9.9651868e-09 6.680055e-09 1.2061304e-07 -9.7397535e-08 -306.35782 0 588478 -306.35782 -306.35782 3.6000151e-10 -2.8776175e-09 1.7930794e-09 2.1645427e-09 -306.35782 0 Loop time of 0.734164 on 1 procs for 862 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356576401 -306.357822021 -306.357822021 Force two-norm initial, final = 0.394106 6.36393e-12 Force max component initial, final = 0.309556 3.40929e-12 Final line search alpha, max atom move = 1 3.40929e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63505 | 0.63505 | 0.63505 | 0.0 | 86.50 Neigh | 0.012925 | 0.012925 | 0.012925 | 0.0 | 1.76 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 2.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.0639 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 33 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 : 588478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588478 -306.37115 -306.37115 -114.54066 -220.24123 106.53522 -229.91597 -306.37115 0 588500 -306.37268 -306.37268 -15.300994 36.08966 -79.931649 -2.0609942 -306.37268 0 588600 -306.37289 -306.37289 2.1879127 2.3027402 1.7021775 2.5588203 -306.37289 0 588700 -306.37289 -306.37289 -1.0423468 -1.1409176 -0.58166925 -1.4044536 -306.37289 0 588800 -306.37289 -306.37289 -1.2638195 -1.062531 -1.2052627 -1.5236649 -306.37289 0 588900 -306.37289 -306.37289 0.083267861 0.033108404 0.018298215 0.19839696 -306.37289 0 589000 -306.37289 -306.37289 -0.0050372176 -0.0013194879 -0.0066790975 -0.0071130673 -306.37289 0 589100 -306.37289 -306.37289 -3.0731272e-05 -3.3832805e-05 -9.4842534e-05 3.6481525e-05 -306.37289 0 589200 -306.37289 -306.37289 -2.4155138e-07 -3.2031503e-06 -1.3143205e-06 3.7928166e-06 -306.37289 0 589300 -306.37289 -306.37289 9.9300786e-08 3.3980664e-08 1.6267545e-07 1.0124624e-07 -306.37289 0 589400 -306.37289 -306.37289 -8.8147799e-10 -2.3996763e-09 3.4051e-09 -3.6498577e-09 -306.37289 0 589473 -306.37289 -306.37289 -5.4997671e-10 -1.3935222e-09 -5.8424515e-10 3.2783722e-10 -306.37289 0 Loop time of 0.856746 on 1 procs for 995 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.371148368 -306.37288992 -306.37288992 Force two-norm initial, final = 0.415265 2.42214e-12 Force max component initial, final = 0.272302 1.65041e-12 Final line search alpha, max atom move = 1 1.65041e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73037 | 0.73037 | 0.73037 | 0.0 | 85.25 Neigh | 0.023592 | 0.023592 | 0.023592 | 0.0 | 2.75 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 3.04 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.10 Other | | 0.0757 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 589473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589473 -306.39135 -306.39135 -103.83029 -150.11541 118.03633 -279.4118 -306.39135 0 589500 -306.39316 -306.39316 60.268106 53.733054 63.160667 63.910596 -306.39316 0 589600 -306.39338 -306.39338 2.4444788 2.7615438 0.56809842 4.0037943 -306.39338 0 589700 -306.3934 -306.3934 -2.6732717 -2.6066335 -1.9938094 -3.4193723 -306.3934 0 589800 -306.3934 -306.3934 -0.039914577 -0.031309603 -0.033067569 -0.05536656 -306.3934 0 589900 -306.3934 -306.3934 -0.0051484128 -0.00078957232 0.0046718618 -0.019327528 -306.3934 0 590000 -306.3934 -306.3934 -0.0018348964 -0.0018927587 -0.0018343317 -0.0017775987 -306.3934 0 590100 -306.3934 -306.3934 -0.00088851032 -0.0015779223 -0.00065759788 -0.00043001076 -306.3934 0 590200 -306.3934 -306.3934 3.8250271e-08 5.2486368e-06 -6.7771343e-06 1.6432483e-06 -306.3934 0 590285 -306.3934 -306.3934 5.9681404e-09 2.2875112e-09 1.1441072e-08 4.1758376e-09 -306.3934 0 Loop time of 0.696265 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.39135136 -306.393403697 -306.393403697 Force two-norm initial, final = 0.419279 3.08493e-11 Force max component initial, final = 0.33083 1.35381e-11 Final line search alpha, max atom move = 1 1.35381e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57907 | 0.57907 | 0.57907 | 0.0 | 83.17 Neigh | 0.035429 | 0.035429 | 0.035429 | 0.0 | 5.09 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 3.09 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.12 Other | | 0.05928 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590285 -306.41559 -306.41559 -78.590137 -61.46259 122.18719 -296.49501 -306.41559 0 590300 -306.41711 -306.41711 -6.4704164 -1.6947523 7.3021673 -25.018664 -306.41711 0 590400 -306.41757 -306.41757 -1.6719504 -2.2707129 -2.2920832 -0.45305502 -306.41757 0 590500 -306.41757 -306.41757 0.29567254 0.30147598 0.2312725 0.35426913 -306.41757 0 590600 -306.41757 -306.41757 0.088968382 0.088160747 0.020083416 0.15866098 -306.41757 0 590700 -306.41757 -306.41757 0.51326061 0.72016299 0.41425869 0.40536015 -306.41757 0 590800 -306.41757 -306.41757 0.077785268 0.28501534 -0.066438312 0.014778776 -306.41757 0 590900 -306.41757 -306.41757 0.055143198 0.071874695 0.061035295 0.032519603 -306.41757 0 591000 -306.41757 -306.41757 0.00046009934 0.00046397775 0.00053980612 0.00037651414 -306.41757 0 591042 -306.41757 -306.41757 8.0180767e-05 -0.00024608128 -0.00010892215 0.00059554573 -306.41757 0 Loop time of 0.637795 on 1 procs for 757 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.415592569 -306.41757338 -306.41757338 Force two-norm initial, final = 0.403573 8.09352e-07 Force max component initial, final = 0.350955 7.05131e-07 Final line search alpha, max atom move = 1 7.05131e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54105 | 0.54105 | 0.54105 | 0.0 | 84.83 Neigh | 0.021776 | 0.021776 | 0.021776 | 0.0 | 3.41 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 2.91 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.10 Other | | 0.05563 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591042 -306.44075 -306.44075 -48.489413 12.795536 116.00974 -274.27352 -306.44075 0 591100 -306.44217 -306.44217 -9.4536711 -8.0892858 -11.380325 -8.8914028 -306.44217 0 591200 -306.44223 -306.44223 2.5346918 2.7108772 3.1717709 1.7214273 -306.44223 0 591300 -306.44223 -306.44223 0.054147 0.038098027 0.091620125 0.032722848 -306.44223 0 591400 -306.44223 -306.44223 1.1728498e-05 0.00013505195 -0.00024863309 0.00014876664 -306.44223 0 591500 -306.44223 -306.44223 -1.9797647e-06 -1.6435191e-06 -1.8132341e-06 -2.482541e-06 -306.44223 0 591584 -306.44223 -306.44223 1.3484765e-09 1.7412399e-09 1.3856095e-09 9.1857994e-10 -306.44223 0 Loop time of 0.448271 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.440750695 -306.442226056 -306.442226056 Force two-norm initial, final = 0.365716 5.98674e-12 Force max component initial, final = 0.324567 2.05996e-12 Final line search alpha, max atom move = 1 2.05996e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37601 | 0.37601 | 0.37601 | 0.0 | 83.88 Neigh | 0.02044 | 0.02044 | 0.02044 | 0.0 | 4.56 Comm | 0.013411 | 0.013411 | 0.013411 | 0.0 | 2.99 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03788 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 591584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591584 -306.46217 -306.46217 -19.573413 50.055921 100.80494 -209.5811 -306.46217 0 591600 -306.46269 -306.46269 -99.223469 -74.78831 -85.741554 -137.14054 -306.46269 0 591700 -306.46288 -306.46288 3.124036 3.1066633 3.3211336 2.9443111 -306.46288 0 591800 -306.46289 -306.46289 -0.26710063 -0.29620794 -0.5618819 0.056787953 -306.46289 0 591900 -306.46289 -306.46289 -1.0106152 -1.1242095 -1.227587 -0.68004905 -306.46289 0 592000 -306.46289 -306.46289 0.15244864 0.070384641 0.24523742 0.14172387 -306.46289 0 592100 -306.46289 -306.46289 0.21291392 0.32348742 0.055502575 0.25975178 -306.46289 0 592200 -306.46289 -306.46289 0.15596907 0.047349115 0.24299334 0.17756477 -306.46289 0 592300 -306.46289 -306.46289 0.26755435 0.31219007 0.30784607 0.18262692 -306.46289 0 592400 -306.46289 -306.46289 0.00036335024 0.00087508676 -0.0020336086 0.0022485726 -306.46289 0 592500 -306.46289 -306.46289 -0.00018912111 0.00088744791 -0.00061340078 -0.00084141046 -306.46289 0 592600 -306.46289 -306.46289 5.1757627e-05 -2.9601919e-05 -0.00011999339 0.00030486819 -306.46289 0 592700 -306.46289 -306.46289 2.1365679e-07 2.2590626e-07 1.9657216e-07 2.1849195e-07 -306.46289 0 592800 -306.46289 -306.46289 5.9641795e-09 -1.4973746e-08 2.6784867e-09 3.0187797e-08 -306.46289 0 592863 -306.46289 -306.46289 -4.8999159e-09 -5.7127644e-09 -6.3251408e-09 -2.6618424e-09 -306.46289 0 Loop time of 1.09739 on 1 procs for 1279 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.462167476 -306.46288896 -306.46288896 Force two-norm initial, final = 0.288633 1.28119e-11 Force max component initial, final = 0.247963 7.48126e-12 Final line search alpha, max atom move = 1 7.48126e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93991 | 0.93991 | 0.93991 | 0.0 | 85.65 Neigh | 0.024914 | 0.024914 | 0.024914 | 0.0 | 2.27 Comm | 0.032161 | 0.032161 | 0.032161 | 0.0 | 2.93 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.11 Other | | 0.09894 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 592863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592863 -306.47501 -306.47501 13.421648 65.32532 80.265279 -105.32566 -306.47501 0 592900 -306.47513 -306.47513 4.9670146 21.975989 -8.5998388 1.5248942 -306.47513 0 593000 -306.47514 -306.47514 -0.7954147 -1.280054 -0.14465804 -0.9615321 -306.47514 0 593100 -306.47514 -306.47514 -0.63499946 -0.86390902 -0.95396751 -0.087121861 -306.47514 0 593200 -306.47514 -306.47514 -0.76622158 -0.41216125 -0.71001641 -1.1764871 -306.47514 0 593300 -306.47514 -306.47514 -0.22347066 -0.18271298 -0.44211109 -0.04558791 -306.47514 0 593400 -306.47514 -306.47514 -0.1179184 -0.070349122 -0.1349057 -0.14850037 -306.47514 0 593500 -306.47514 -306.47514 -0.14889075 -0.27684379 -0.0014041431 -0.16842431 -306.47514 0 593600 -306.47514 -306.47514 -0.012114181 -0.016531254 -0.089111636 0.069300347 -306.47514 0 593700 -306.47514 -306.47514 0.0029851076 0.0030401384 0.0030174706 0.0028977139 -306.47514 0 593800 -306.47514 -306.47514 -0.00056521018 -0.00067350964 0.00018521391 -0.0012073348 -306.47514 0 593900 -306.47514 -306.47514 4.7317538e-07 -3.3805125e-06 -4.3661593e-06 9.166198e-06 -306.47514 0 593953 -306.47514 -306.47514 -2.5899315e-06 -4.6927699e-06 -2.4090249e-06 -6.6799978e-07 -306.47514 0 Loop time of 0.939922 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475011781 -306.475143706 -306.475143706 Force two-norm initial, final = 0.176095 6.30383e-09 Force max component initial, final = 0.1246 5.55091e-09 Final line search alpha, max atom move = 1 5.55091e-09 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81641 | 0.81641 | 0.81641 | 0.0 | 86.86 Neigh | 0.0079539 | 0.0079539 | 0.0079539 | 0.0 | 0.85 Comm | 0.026851 | 0.026851 | 0.026851 | 0.0 | 2.86 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.11 Other | | 0.08745 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 593953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593953 -306.47634 -306.47634 46.681915 63.617974 57.084873 19.342899 -306.47634 0 594000 -306.47647 -306.47647 0.10540739 0.46916402 -1.3615986 1.2086567 -306.47647 0 594100 -306.47648 -306.47648 0.025319154 -0.059275642 0.086392093 0.048841012 -306.47648 0 594200 -306.47648 -306.47648 0.00047093559 -0.0080817599 -0.0057903146 0.015284881 -306.47648 0 594300 -306.47648 -306.47648 7.369951e-05 8.0546866e-05 -4.6746364e-06 0.0001452263 -306.47648 0 594400 -306.47648 -306.47648 -1.1997394e-09 -2.1229296e-08 -2.4722094e-08 4.2352172e-08 -306.47648 0 594500 -306.47648 -306.47648 -7.1387121e-10 -1.1407812e-09 -9.3165119e-10 -6.9181289e-11 -306.47648 0 594549 -306.47648 -306.47648 -2.1344963e-09 6.0075228e-10 8.836395e-10 -7.8878808e-09 -306.47648 0 Loop time of 0.512388 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 = -306.476337933 -306.476475539 -306.476475539 Force two-norm initial, final = 0.111976 1.13514e-11 Force max component initial, final = 0.0752585 9.33198e-12 Final line search alpha, max atom move = 1 9.33198e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43998 | 0.43998 | 0.43998 | 0.0 | 85.87 Neigh | 0.0094705 | 0.0094705 | 0.0094705 | 0.0 | 1.85 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 2.97 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.04706 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 594549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594549 -306.46634 -306.46634 73.070219 48.966115 32.24185 138.00269 -306.46634 0 594600 -306.46709 -306.46709 19.428588 23.434143 10.399666 24.451953 -306.46709 0 594700 -306.46712 -306.46712 -0.067502393 0.087719692 -0.11678294 -0.17344394 -306.46712 0 594800 -306.46712 -306.46712 0.1898206 0.16567011 0.082654705 0.32113698 -306.46712 0 594900 -306.46712 -306.46712 0.024675723 0.025182703 0.020438138 0.028406329 -306.46712 0 595000 -306.46712 -306.46712 -4.1131028e-06 7.6719308e-05 6.0455807e-05 -0.00014951442 -306.46712 0 595100 -306.46712 -306.46712 -2.7149355e-09 9.8667752e-08 -6.8534183e-08 -3.8278376e-08 -306.46712 0 595200 -306.46712 -306.46712 3.1958305e-08 7.1218916e-08 -2.843364e-09 2.7499364e-08 -306.46712 0 595245 -306.46712 -306.46712 -1.9082253e-09 8.4384652e-09 1.7403595e-09 -1.5903501e-08 -306.46712 0 Loop time of 0.600985 on 1 procs for 696 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 = -306.466341855 -306.467124517 -306.467124517 Force two-norm initial, final = 0.200652 2.34149e-11 Force max component initial, final = 0.163267 1.88145e-11 Final line search alpha, max atom move = 1 1.88145e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5072 | 0.5072 | 0.5072 | 0.0 | 84.40 Neigh | 0.021581 | 0.021581 | 0.021581 | 0.0 | 3.59 Comm | 0.01769 | 0.01769 | 0.01769 | 0.0 | 2.94 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.05381 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 595245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595245 -306.44788 -306.44788 87.611285 27.631714 5.9197741 229.28237 -306.44788 0 595300 -306.44953 -306.44953 -47.668205 -63.415276 -35.28467 -44.304668 -306.44953 0 595400 -306.44958 -306.44958 -3.1045373 4.4196047 -11.83639 -1.8968262 -306.44958 0 595500 -306.44958 -306.44958 0.91013632 1.2930026 0.19147995 1.2459264 -306.44958 0 595600 -306.44958 -306.44958 0.24409928 0.79195256 0.36356573 -0.42322046 -306.44958 0 595700 -306.44958 -306.44958 -0.14386588 -0.1550256 -0.2554519 -0.021120126 -306.44958 0 595800 -306.44958 -306.44958 -0.0024679711 0.0086527212 0.0060779029 -0.022134537 -306.44958 0 595900 -306.44958 -306.44958 -0.0063459635 -0.00089032731 -0.010002841 -0.0081447218 -306.44958 0 596000 -306.44958 -306.44958 -0.00043567087 0.00035573363 -0.0014178695 -0.00024487673 -306.44958 0 596100 -306.44958 -306.44958 -1.599398e-10 -1.2584709e-09 -8.7610522e-09 9.5397037e-09 -306.44958 0 596192 -306.44958 -306.44958 -5.5378668e-09 -6.631897e-09 -4.1074123e-09 -5.874291e-09 -306.44958 0 Loop time of 0.810638 on 1 procs for 947 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.447882921 -306.449583647 -306.449583647 Force two-norm initial, final = 0.305841 1.34371e-11 Force max component initial, final = 0.271299 7.84938e-12 Final line search alpha, max atom move = 1 7.84938e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67845 | 0.67845 | 0.67845 | 0.0 | 83.69 Neigh | 0.035974 | 0.035974 | 0.035974 | 0.0 | 4.44 Comm | 0.024324 | 0.024324 | 0.024324 | 0.0 | 3.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.11 Other | | 0.07087 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 596192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596192 -306.42485 -306.42485 90.271306 6.4788246 -20.994271 285.32937 -306.42485 0 596200 -306.42685 -306.42685 -156.8281 -249.47218 -84.895604 -136.1165 -306.42685 0 596300 -306.42729 -306.42729 -0.96430206 0.41772318 -1.1547789 -2.1558505 -306.42729 0 596400 -306.4273 -306.4273 1.0170914 0.38900389 1.5977204 1.0645499 -306.4273 0 596500 -306.4273 -306.4273 0.63004152 -0.14768077 1.5369442 0.50086117 -306.4273 0 596600 -306.4273 -306.4273 -0.043945743 0.03351121 -0.070024869 -0.095323572 -306.4273 0 596700 -306.4273 -306.4273 0.032249278 0.035700938 0.019508743 0.041538152 -306.4273 0 596800 -306.4273 -306.4273 -0.0045886701 -0.0071105643 -0.0046661527 -0.0019892934 -306.4273 0 596900 -306.4273 -306.4273 -7.1730539e-05 -0.0033602571 0.015522668 -0.012377602 -306.4273 0 597000 -306.4273 -306.4273 4.0733499e-05 4.2863224e-05 4.4383495e-05 3.4953777e-05 -306.4273 0 597100 -306.4273 -306.4273 1.1409938e-08 5.0390898e-08 1.7166111e-08 -3.3327196e-08 -306.4273 0 597125 -306.4273 -306.4273 -2.2111778e-08 -1.8069606e-08 -2.6312195e-08 -2.1953532e-08 -306.4273 0 Loop time of 0.808639 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.424849687 -306.427299197 -306.427299197 Force two-norm initial, final = 0.3774 4.69282e-11 Force max component initial, final = 0.337685 3.11487e-11 Final line search alpha, max atom move = 1 3.11487e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69042 | 0.69042 | 0.69042 | 0.0 | 85.38 Neigh | 0.019801 | 0.019801 | 0.019801 | 0.0 | 2.45 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.94 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.10 Other | | 0.07359 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 597125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597125 -306.40072 -306.40072 86.561506 -5.9950045 -46.424739 312.10426 -306.40072 0 597200 -306.4035 -306.4035 -1.0674469 -0.23338761 -1.2607463 -1.7082069 -306.4035 0 597300 -306.40353 -306.40353 0.83351292 1.2817849 0.95964274 0.25911112 -306.40353 0 597400 -306.40353 -306.40353 1.5351287 2.0266009 -0.16412839 2.7429136 -306.40353 0 597500 -306.40354 -306.40354 1.7271598 2.4674295 2.2177949 0.49625498 -306.40354 0 597600 -306.40354 -306.40354 -0.026026841 0.096418725 -0.15086657 -0.023632673 -306.40354 0 597650 -306.40354 -306.40354 -0.036896429 -0.031441749 -0.046402743 -0.032844795 -306.40354 0 Loop time of 0.46503 on 1 procs for 525 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 = -306.400722685 -306.403536649 -306.403536649 Force two-norm initial, final = 0.415119 7.71009e-05 Force max component initial, final = 0.369451 5.49454e-05 Final line search alpha, max atom move = 1 5.49454e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38789 | 0.38789 | 0.38789 | 0.0 | 83.41 Neigh | 0.021368 | 0.021368 | 0.021368 | 0.0 | 4.59 Comm | 0.014102 | 0.014102 | 0.014102 | 0.0 | 3.03 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.12 Other | | 0.04104 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597650 -306.37791 -306.37791 90.92109 13.82676 -66.857486 325.794 -306.37791 0 597700 -306.3807 -306.3807 2.2337946 -1.461629 14.173736 -6.0107237 -306.3807 0 597800 -306.38076 -306.38076 -2.7242672 0.1747017 -5.2370439 -3.1104595 -306.38076 0 597900 -306.38077 -306.38077 -0.023759523 -0.066392021 0.054869703 -0.059756253 -306.38077 0 598000 -306.38077 -306.38077 -0.015783607 0.0012820678 -0.044807964 -0.003824924 -306.38077 0 598100 -306.38077 -306.38077 0.00013285872 0.00033955517 7.2010992e-05 -1.2990007e-05 -306.38077 0 598200 -306.38077 -306.38077 -1.2078046e-08 1.3297839e-06 -7.1414221e-07 -6.5187583e-07 -306.38077 0 598300 -306.38077 -306.38077 -3.7661248e-09 -1.9921392e-09 -6.3051521e-09 -3.0010831e-09 -306.38077 0 598400 -306.38077 -306.38077 3.0434627e-09 -3.4571761e-09 4.8488514e-09 7.7387128e-09 -306.38077 0 598410 -306.38077 -306.38077 3.9207886e-10 1.5124682e-10 6.1829969e-10 4.0669007e-10 -306.38077 0 Loop time of 0.658109 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 = -306.377906829 -306.380767211 -306.380767211 Force two-norm initial, final = 0.434971 3.45261e-12 Force max component initial, final = 0.385738 1.00683e-12 Final line search alpha, max atom move = 1 1.00683e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55518 | 0.55518 | 0.55518 | 0.0 | 84.36 Neigh | 0.024266 | 0.024266 | 0.024266 | 0.0 | 3.69 Comm | 0.019615 | 0.019615 | 0.019615 | 0.0 | 2.98 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.10 Other | | 0.05823 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 598410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598410 -306.36414 -306.36414 143.92558 59.728354 44.519163 327.52923 -306.36414 0 598500 -306.36529 -306.36529 0.31588661 -0.90731059 -0.46961948 2.3245899 -306.36529 0 598600 -306.36532 -306.36532 -0.67899522 -0.33754095 -0.21457111 -1.4848736 -306.36532 0 598700 -306.36532 -306.36532 -0.63066182 0.24807151 -1.3378124 -0.80224458 -306.36532 0 598800 -306.36532 -306.36532 -0.06077121 -0.015817087 -0.34275636 0.17625981 -306.36532 0 598900 -306.36532 -306.36532 -0.017036246 -0.018781751 -0.018324864 -0.014002122 -306.36532 0 599000 -306.36532 -306.36532 -0.0024504917 -0.0041435707 -0.0012880366 -0.0019198677 -306.36532 0 599100 -306.36532 -306.36532 -7.2828723e-05 7.7826815e-06 -0.00018350263 -4.2766218e-05 -306.36532 0 599190 -306.36532 -306.36532 -5.0859237e-06 -4.0184108e-06 -2.1127053e-06 -9.126655e-06 -306.36532 0 Loop time of 0.645295 on 1 procs for 780 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.364137275 -306.365322189 -306.365322189 Force two-norm initial, final = 0.408683 1.20917e-08 Force max component initial, final = 0.387876 1.08072e-08 Final line search alpha, max atom move = 1 1.08072e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53892 | 0.53892 | 0.53892 | 0.0 | 83.52 Neigh | 0.031586 | 0.031586 | 0.031586 | 0.0 | 4.89 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 3.02 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.05455 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 599190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599190 -306.34433 -306.34433 118.37933 71.958934 -52.065834 335.24488 -306.34433 0 599200 -306.34656 -306.34656 50.198109 -81.143228 282.42531 -50.687751 -306.34656 0 599300 -306.3471 -306.3471 -3.3600615 1.6836037 -19.501907 7.7381189 -306.3471 0 599400 -306.34711 -306.34711 -0.84161383 -0.79137783 -1.3387366 -0.39472702 -306.34711 0 599500 -306.34711 -306.34711 -0.25736569 -0.36336851 -0.37130039 -0.037428161 -306.34711 0 599600 -306.34711 -306.34711 0.024778901 0.0027524391 0.15983933 -0.08825506 -306.34711 0 599700 -306.34711 -306.34711 -0.0067574661 -0.021936529 -0.023629204 0.025293334 -306.34711 0 599800 -306.34711 -306.34711 0.028122017 0.026540945 0.027811897 0.030013208 -306.34711 0 599900 -306.34711 -306.34711 3.9899545e-05 -0.00024788285 0.00017030709 0.0001972744 -306.34711 0 600000 -306.34711 -306.34711 2.7440002e-07 1.0211294e-06 4.6163795e-07 -6.5956731e-07 -306.34711 0 600100 -306.34711 -306.34711 -2.0520084e-09 1.7767296e-09 2.0059293e-08 -2.7992048e-08 -306.34711 0 600111 -306.34711 -306.34711 3.8704104e-08 -1.3621523e-08 4.9061524e-08 8.0672311e-08 -306.34711 0 Loop time of 0.775799 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.344330006 -306.347109687 -306.347109687 Force two-norm initial, final = 0.448933 1.24378e-10 Force max component initial, final = 0.397114 9.555e-11 Final line search alpha, max atom move = 1 9.555e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66629 | 0.66629 | 0.66629 | 0.0 | 85.88 Neigh | 0.016071 | 0.016071 | 0.016071 | 0.0 | 2.07 Comm | 0.022677 | 0.022677 | 0.022677 | 0.0 | 2.92 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.0698 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600111 -306.32969 -306.32969 132.57953 120.5006 -58.084088 335.32208 -306.32969 0 600200 -306.33205 -306.33205 16.914703 34.722323 5.7525209 10.269266 -306.33205 0 600300 -306.33208 -306.33208 -0.0089816635 -0.019865168 -0.26474107 0.25766125 -306.33208 0 600400 -306.33208 -306.33208 -0.083475504 0.1588464 -0.12854763 -0.28072529 -306.33208 0 600500 -306.33208 -306.33208 0.00098312734 0.032047408 -0.018658293 -0.010439732 -306.33208 0 600600 -306.33208 -306.33208 0.00015968026 -0.0058362103 -0.00058589702 0.0069011481 -306.33208 0 600700 -306.33208 -306.33208 -4.1713937e-05 -1.9095537e-05 -5.1057253e-05 -5.4989022e-05 -306.33208 0 600800 -306.33208 -306.33208 8.3841369e-08 4.2986331e-06 -2.1976416e-06 -1.8494674e-06 -306.33208 0 600900 -306.33208 -306.33208 -2.4730089e-08 -2.3988219e-08 -2.3193107e-08 -2.7008942e-08 -306.33208 0 600944 -306.33208 -306.33208 -5.3589267e-10 -6.328861e-10 -3.2560004e-10 -6.4919186e-10 -306.33208 0 Loop time of 0.6961 on 1 procs for 833 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329685921 -306.332075626 -306.332075626 Force two-norm initial, final = 0.458717 1.80131e-12 Force max component initial, final = 0.397305 7.69135e-13 Final line search alpha, max atom move = 1 7.69135e-13 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59608 | 0.59608 | 0.59608 | 0.0 | 85.63 Neigh | 0.018418 | 0.018418 | 0.018418 | 0.0 | 2.65 Comm | 0.019837 | 0.019837 | 0.019837 | 0.0 | 2.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.06091 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 600944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600944 -306.31819 -306.31819 142.75145 155.89144 -58.352699 330.7156 -306.31819 0 601000 -306.32006 -306.32006 -7.2174047 -0.69878962 -3.9408159 -17.012609 -306.32006 0 601100 -306.32014 -306.32014 4.4459348 8.0335319 2.2540876 3.0501848 -306.32014 0 601200 -306.32014 -306.32014 -0.22448503 -0.20342364 -0.21607528 -0.25395616 -306.32014 0 601300 -306.32014 -306.32014 0.019551084 0.052849672 -0.0059101219 0.011713702 -306.32014 0 601393 -306.32014 -306.32014 0.0026516672 0.0029519719 0.0031537115 0.0018493182 -306.32014 0 Loop time of 0.407703 on 1 procs for 449 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.318192691 -306.320144992 -306.320144992 Force two-norm initial, final = 0.462272 7.63522e-06 Force max component initial, final = 0.391948 3.73935e-06 Final line search alpha, max atom move = 1 3.73935e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32253 | 0.32253 | 0.32253 | 0.0 | 79.11 Neigh | 0.039035 | 0.039035 | 0.039035 | 0.0 | 9.57 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 3.13 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.10 Other | | 0.03293 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 601393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601393 -306.30992 -306.30992 149.18733 176.23853 -51.81721 323.14066 -306.30992 0 601400 -306.31092 -306.31092 -28.730146 -14.883079 -50.116333 -21.191026 -306.31092 0 601500 -306.31143 -306.31143 13.879205 17.85497 9.0667086 14.715937 -306.31143 0 601600 -306.31144 -306.31144 0.53492785 0.45411869 0.49898274 0.65168213 -306.31144 0 601700 -306.31144 -306.31144 1.0641586 0.90852327 1.0420025 1.24195 -306.31144 0 601800 -306.31144 -306.31144 0.35381432 0.43300203 0.37451682 0.25392413 -306.31144 0 601900 -306.31144 -306.31144 0.09180323 0.092092365 -0.10654694 0.28986426 -306.31144 0 602000 -306.31144 -306.31144 0.035945984 0.051135293 0.057217322 -0.00051466462 -306.31144 0 602100 -306.31144 -306.31144 0.0016023274 -0.006136234 0.0078559185 0.0030872976 -306.31144 0 602200 -306.31144 -306.31144 3.6194381e-06 -1.0970762e-05 3.720952e-05 -1.5380443e-05 -306.31144 0 602300 -306.31144 -306.31144 -2.2095042e-06 -2.5177399e-06 -2.0138092e-06 -2.0969634e-06 -306.31144 0 602400 -306.31144 -306.31144 -6.4944249e-08 -6.5518277e-08 -4.5343099e-08 -8.3971372e-08 -306.31144 0 602500 -306.31144 -306.31144 5.4836983e-09 2.5056762e-09 4.7500609e-09 9.1953578e-09 -306.31144 0 602503 -306.31144 -306.31144 -7.1100973e-10 -4.869878e-09 4.2525701e-10 2.3115918e-09 -306.31144 0 Loop time of 0.950457 on 1 procs for 1110 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 = -306.309916421 -306.311441462 -306.311441462 Force two-norm initial, final = 0.45725 9.35561e-12 Force max component initial, final = 0.383073 5.77362e-12 Final line search alpha, max atom move = 1 5.77362e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81118 | 0.81118 | 0.81118 | 0.0 | 85.35 Neigh | 0.025182 | 0.025182 | 0.025182 | 0.0 | 2.65 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 2.97 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.10 Other | | 0.08467 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 602503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602503 -306.30502 -306.30502 142.99721 175.71888 -40.742345 294.01509 -306.30502 0 602600 -306.30606 -306.30606 3.0313325 2.6130727 5.7025188 0.77840604 -306.30606 0 602700 -306.30608 -306.30608 -0.039395712 0.096090018 -0.12148208 -0.092795071 -306.30608 0 602800 -306.30608 -306.30608 -0.29042392 -0.29494011 -0.27328256 -0.30304908 -306.30608 0 602900 -306.30608 -306.30608 -0.017055187 0.0066998164 -0.086724122 0.028858745 -306.30608 0 603000 -306.30608 -306.30608 -0.048632378 0.02999413 -0.1546478 -0.021243465 -306.30608 0 603100 -306.30608 -306.30608 0.30989912 0.3700504 0.29097383 0.26867313 -306.30608 0 603163 -306.30608 -306.30608 0.008599908 0.012580009 0.013016354 0.00020336075 -306.30608 0 Loop time of 0.60819 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305019332 -306.3060768 -306.3060768 Force two-norm initial, final = 0.420092 3.59659e-05 Force max component initial, final = 0.348639 1.54414e-05 Final line search alpha, max atom move = 1 1.54414e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50533 | 0.50533 | 0.50533 | 0.0 | 83.09 Neigh | 0.030152 | 0.030152 | 0.030152 | 0.0 | 4.96 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 3.07 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.05332 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603163 -306.30277 -306.30277 119.90226 151.10625 -30.442159 239.04268 -306.30277 0 603200 -306.30332 -306.30332 -44.972003 -15.552899 -40.853569 -78.509541 -306.30332 0 603300 -306.30337 -306.30337 0.69014946 0.38477785 0.52792178 1.1577488 -306.30337 0 603400 -306.30337 -306.30337 0.49409156 0.90092054 -0.16760121 0.74895536 -306.30337 0 603500 -306.30337 -306.30337 0.3444801 0.22741154 0.15738872 0.64864005 -306.30337 0 603600 -306.30337 -306.30337 -0.01234264 -0.021040566 -0.0054457156 -0.010541638 -306.30337 0 603700 -306.30337 -306.30337 -2.4900994e-05 -0.001242276 -0.001334594 0.002502167 -306.30337 0 603800 -306.30337 -306.30337 5.0292204e-05 5.1484633e-05 5.4456797e-05 4.4935183e-05 -306.30337 0 603900 -306.30337 -306.30337 -6.5931387e-07 -1.5943778e-06 2.1741101e-07 -6.0097483e-07 -306.30337 0 603957 -306.30337 -306.30337 -2.537319e-08 -3.5179256e-08 3.4599216e-08 -7.5539529e-08 -306.30337 0 Loop time of 0.689347 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302773669 -306.303371923 -306.303371923 Force two-norm initial, final = 0.344006 1.07752e-10 Force max component initial, final = 0.283524 8.95949e-11 Final line search alpha, max atom move = 1 8.95949e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5839 | 0.5839 | 0.5839 | 0.0 | 84.70 Neigh | 0.024577 | 0.024577 | 0.024577 | 0.0 | 3.57 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 3.00 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.10 Other | | 0.0594 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 603957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603957 -306.30178 -306.30178 84.529643 103.97131 -21.526257 171.14387 -306.30178 0 604000 -306.302 -306.302 -13.406611 -27.743081 -2.557327 -9.9194232 -306.302 0 604100 -306.30203 -306.30203 -0.34271673 -0.90586109 0.17157747 -0.29386656 -306.30203 0 604200 -306.30203 -306.30203 -0.39179062 -0.99767193 -0.017994167 -0.15970577 -306.30203 0 604300 -306.30203 -306.30203 -0.61800779 -0.62860147 -0.93127549 -0.29414642 -306.30203 0 604400 -306.30203 -306.30203 -0.085219407 -0.05160997 -0.066539114 -0.13750914 -306.30203 0 604500 -306.30203 -306.30203 -0.069120896 -0.047197402 -0.085022046 -0.075143238 -306.30203 0 604529 -306.30203 -306.30203 0.038677271 0.030546691 0.045297688 0.040187433 -306.30203 0 Loop time of 0.5034 on 1 procs for 572 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 = -306.301777045 -306.302026072 -306.302026072 Force two-norm initial, final = 0.242001 9.62864e-05 Force max component initial, final = 0.203031 5.37511e-05 Final line search alpha, max atom move = 1 5.37511e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42869 | 0.42869 | 0.42869 | 0.0 | 85.16 Neigh | 0.015499 | 0.015499 | 0.015499 | 0.0 | 3.08 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 2.87 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.11 Other | | 0.04411 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 604529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604529 -306.30106 -306.30106 43.573417 45.571604 -11.168427 96.317072 -306.30106 0 604600 -306.30112 -306.30112 -0.28080912 0.76112198 -0.62634282 -0.97720651 -306.30112 0 604700 -306.30112 -306.30112 0.22345915 0.35143965 0.57589887 -0.25696108 -306.30112 0 604800 -306.30112 -306.30112 -0.023962687 -0.045893079 -0.00094823643 -0.025046746 -306.30112 0 604900 -306.30112 -306.30112 -0.00098043964 -0.00054695566 -0.00017093596 -0.0022234273 -306.30112 0 605000 -306.30112 -306.30112 1.6997899e-08 1.690058e-06 -9.180868e-07 -7.2097746e-07 -306.30112 0 605018 -306.30112 -306.30112 -6.7594114e-08 -8.2170951e-08 -3.0597245e-09 -1.1755167e-07 -306.30112 0 Loop time of 0.45653 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.301062786 -306.301118777 -306.301118777 Force two-norm initial, final = 0.127855 2.41365e-10 Force max component initial, final = 0.114279 1.39469e-10 Final line search alpha, max atom move = 1 1.39469e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38956 | 0.38956 | 0.38956 | 0.0 | 85.33 Neigh | 0.013171 | 0.013171 | 0.013171 | 0.0 | 2.88 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 2.85 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.11 Other | | 0.04023 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 605018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605018 -306.3005 -306.3005 -0.69952632 -15.781034 -0.54198984 14.224445 -306.3005 0 605100 -306.30054 -306.30054 -1.2550464 0.32477965 -1.8392963 -2.2506226 -306.30054 0 605200 -306.30054 -306.30054 0.20107082 0.15392606 0.28888287 0.16040352 -306.30054 0 605300 -306.30054 -306.30054 0.055828083 0.10198023 0.018053943 0.047450075 -306.30054 0 605400 -306.30054 -306.30054 -0.0059440326 -0.031483747 0.020422032 -0.0067703823 -306.30054 0 605500 -306.30054 -306.30054 -5.8360538e-06 -1.0662096e-05 -6.5895815e-06 -2.5648371e-07 -306.30054 0 605600 -306.30054 -306.30054 -1.1581513e-07 7.2747325e-07 -7.4977399e-07 -3.2514466e-07 -306.30054 0 605700 -306.30054 -306.30054 -2.420145e-08 -2.7426362e-08 -1.9371085e-08 -2.5806903e-08 -306.30054 0 605734 -306.30054 -306.30054 1.3768837e-09 -5.4200324e-09 1.643788e-08 -6.8871965e-09 -306.30054 0 Loop time of 0.610213 on 1 procs for 716 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300501453 -306.300540423 -306.300540423 Force two-norm initial, final = 0.0349278 2.44791e-11 Force max component initial, final = 0.0187253 1.95045e-11 Final line search alpha, max atom move = 1 1.95045e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53694 | 0.53694 | 0.53694 | 0.0 | 87.99 Neigh | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 0.35 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 2.78 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.05338 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 605734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605734 -306.30082 -306.30082 -45.683948 -72.291014 9.1595056 -73.920336 -306.30082 0 605800 -306.30104 -306.30104 -3.4599528 -4.7700872 -0.82650621 -4.7832651 -306.30104 0 605900 -306.30104 -306.30104 -0.001954023 -0.023723765 -0.053651711 0.071513407 -306.30104 0 606000 -306.30104 -306.30104 -0.23271222 0.065911606 -0.43204511 -0.33200317 -306.30104 0 606100 -306.30104 -306.30104 0.0012537244 0.055411102 0.014739165 -0.066389093 -306.30104 0 606124 -306.30104 -306.30104 0.016017589 0.045093987 -0.026912932 0.029871712 -306.30104 0 Loop time of 0.34977 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300819402 -306.301043785 -306.301043785 Force two-norm initial, final = 0.133203 7.27488e-05 Force max component initial, final = 0.0877106 5.35061e-05 Final line search alpha, max atom move = 1 5.35061e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2965 | 0.2965 | 0.2965 | 0.0 | 84.77 Neigh | 0.0121 | 0.0121 | 0.0121 | 0.0 | 3.46 Comm | 0.010357 | 0.010357 | 0.010357 | 0.0 | 2.96 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.10 Other | | 0.0304 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 606124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606124 -306.30325 -306.30325 -86.147872 -117.50203 19.766646 -160.70824 -306.30325 0 606200 -306.30385 -306.30385 3.3826302 3.3796499 3.6426179 3.1256226 -306.30385 0 606300 -306.30386 -306.30386 -0.14209545 -0.19259189 -0.074991959 -0.1587025 -306.30386 0 606400 -306.30386 -306.30386 -0.038461038 -0.04027851 -0.036241834 -0.038862769 -306.30386 0 606500 -306.30386 -306.30386 -1.2589096e-05 -0.00057980141 0.00051268504 2.9349083e-05 -306.30386 0 606600 -306.30386 -306.30386 -3.9309269e-08 -3.5807887e-08 1.6653804e-07 -2.4865796e-07 -306.30386 0 606687 -306.30386 -306.30386 1.8929261e-08 3.2147951e-08 3.995955e-08 -1.5319718e-08 -306.30386 0 Loop time of 0.485262 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303251323 -306.303864957 -306.303864957 Force two-norm initial, final = 0.249675 6.37568e-11 Force max component initial, final = 0.190671 4.73964e-11 Final line search alpha, max atom move = 1 4.73964e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41251 | 0.41251 | 0.41251 | 0.0 | 85.01 Neigh | 0.016257 | 0.016257 | 0.016257 | 0.0 | 3.35 Comm | 0.014069 | 0.014069 | 0.014069 | 0.0 | 2.90 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.04186 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 606687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606687 -306.30875 -306.30875 -118.61807 -148.65446 32.753716 -239.95347 -306.30875 0 606700 -306.30968 -306.30968 -19.498444 -14.559993 -23.996522 -19.938817 -306.30968 0 606800 -306.30992 -306.30992 -5.314357 -10.47945 -0.88228043 -4.5813406 -306.30992 0 606900 -306.30992 -306.30992 -1.1991053 -0.063860667 -1.4126365 -2.1208186 -306.30992 0 607000 -306.30992 -306.30992 -0.70718281 -0.71442754 -1.7451401 0.3380192 -306.30992 0 607100 -306.30993 -306.30993 -0.032130543 -0.029328678 -0.029299966 -0.037762985 -306.30993 0 607200 -306.30993 -306.30993 3.2190501e-05 -0.00022390676 0.00029074943 2.9728834e-05 -306.30993 0 607230 -306.30993 -306.30993 1.8657594e-06 -1.6212896e-06 6.5669761e-06 6.5159185e-07 -306.30993 0 Loop time of 0.457377 on 1 procs for 543 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308752496 -306.309925131 -306.309925131 Force two-norm initial, final = 0.352429 1.15361e-07 Force max component initial, final = 0.284642 2.57297e-08 Final line search alpha, max atom move = 1 2.57297e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3887 | 0.3887 | 0.3887 | 0.0 | 84.99 Neigh | 0.016049 | 0.016049 | 0.016049 | 0.0 | 3.51 Comm | 0.013557 | 0.013557 | 0.013557 | 0.0 | 2.96 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.10 Other | | 0.03851 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 607230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607230 -306.3181 -306.3181 -143.30985 -159.04411 42.77391 -313.65935 -306.3181 0 607300 -306.31993 -306.31993 5.9670551 7.1052937 5.1996317 5.5962397 -306.31993 0 607400 -306.31997 -306.31997 -1.1776635 -0.10447506 -2.1855699 -1.2429457 -306.31997 0 607500 -306.31997 -306.31997 1.7160053 1.8086199 1.4763697 1.8630263 -306.31997 0 607600 -306.31997 -306.31997 -0.0025083891 -0.0023678092 -0.0027155366 -0.0024418213 -306.31997 0 607607 -306.31997 -306.31997 4.9684292e-06 0.00035688301 -0.00044215102 0.00010017331 -306.31997 0 Loop time of 0.341765 on 1 procs for 377 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.318101828 -306.319973567 -306.319973567 Force two-norm initial, final = 0.438773 1.55354e-06 Force max component initial, final = 0.371985 5.2411e-07 Final line search alpha, max atom move = 1 5.2411e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27933 | 0.27933 | 0.27933 | 0.0 | 81.73 Neigh | 0.023134 | 0.023134 | 0.023134 | 0.0 | 6.77 Comm | 0.010674 | 0.010674 | 0.010674 | 0.0 | 3.12 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.09 Other | | 0.02825 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 607607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607607 -306.33249 -306.33249 -162.49927 -147.14251 44.664055 -385.01934 -306.33249 0 607700 -306.33514 -306.33514 2.0897131 9.6886086 -23.799981 20.380512 -306.33514 0 607800 -306.33519 -306.33519 0.04714499 0.192609 0.16474216 -0.21591618 -306.33519 0 607900 -306.33519 -306.33519 1.0016405 0.87335345 1.0048373 1.1267308 -306.33519 0 608000 -306.33519 -306.33519 0.045775881 0.067110289 0.023344319 0.046873037 -306.33519 0 608100 -306.33519 -306.33519 0.021598079 0.072533883 0.029138594 -0.03687824 -306.33519 0 608200 -306.33519 -306.33519 4.7898301e-05 0.00022322049 0.00010173942 -0.00018126501 -306.33519 0 608222 -306.33519 -306.33519 5.4686719e-05 0.00011137503 -9.7290396e-05 0.00014997553 -306.33519 0 Loop time of 0.546308 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.33249134 -306.335190187 -306.335190187 Force two-norm initial, final = 0.513404 2.60359e-07 Force max component initial, final = 0.456481 1.7783e-07 Final line search alpha, max atom move = 1 1.7783e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45441 | 0.45441 | 0.45441 | 0.0 | 83.18 Neigh | 0.029449 | 0.029449 | 0.029449 | 0.0 | 5.39 Comm | 0.016074 | 0.016074 | 0.016074 | 0.0 | 2.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04572 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 608222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608222 -306.35358 -306.35358 -178.27658 -116.58405 35.753275 -453.99896 -306.35358 0 608300 -306.3571 -306.3571 2.7939519 8.7406771 8.866238 -9.2250593 -306.3571 0 608400 -306.35719 -306.35719 -2.6277791 -2.7318551 -1.3175081 -3.8339742 -306.35719 0 608500 -306.3572 -306.3572 -0.38598755 -0.38856866 -0.38513451 -0.38425946 -306.3572 0 608600 -306.3572 -306.3572 -0.002222418 -0.034359209 0.02133057 0.0063613853 -306.3572 0 608700 -306.3572 -306.3572 -0.0005005902 -0.00051103153 -0.00052351061 -0.00046722846 -306.3572 0 608800 -306.3572 -306.3572 -5.2280449e-07 -6.9967812e-06 9.731517e-06 -4.3031493e-06 -306.3572 0 608900 -306.3572 -306.3572 -3.8001896e-09 1.4674639e-08 -6.3167403e-08 3.7092195e-08 -306.3572 0 609000 -306.3572 -306.3572 -1.7830831e-10 -1.6517305e-08 2.9592473e-08 -1.3610093e-08 -306.3572 0 609018 -306.3572 -306.3572 7.0977489e-10 1.9064957e-09 7.4778051e-10 -5.2495157e-10 -306.3572 0 Loop time of 0.701127 on 1 procs for 796 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.353579987 -306.357195446 -306.357195446 Force two-norm initial, final = 0.581834 5.22416e-12 Force max component initial, final = 0.538079 2.25884e-12 Final line search alpha, max atom move = 1 2.25884e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57777 | 0.57777 | 0.57777 | 0.0 | 82.41 Neigh | 0.043702 | 0.043702 | 0.043702 | 0.0 | 6.23 Comm | 0.021089 | 0.021089 | 0.021089 | 0.0 | 3.01 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.10 Other | | 0.05773 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 609018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609018 -306.383 -306.383 -194.18662 -81.108238 15.663793 -517.11542 -306.383 0 609100 -306.38742 -306.38742 1.1815039 6.9827671 -5.3478278 1.9095723 -306.38742 0 609200 -306.38751 -306.38751 4.7721364 3.9040973 5.8099074 4.6024046 -306.38751 0 609300 -306.38751 -306.38751 0.33137601 0.22305368 0.39069735 0.380377 -306.38751 0 609400 -306.38751 -306.38751 0.011447928 -0.17438458 0.078431067 0.1302973 -306.38751 0 609500 -306.38751 -306.38751 0.03714042 0.02846852 0.042190105 0.040762635 -306.38751 0 609600 -306.38751 -306.38751 0.001037774 0.0010026992 0.0011431927 0.00096743011 -306.38751 0 609700 -306.38751 -306.38751 -1.8146941e-05 -1.434411e-05 -1.9648056e-05 -2.0448656e-05 -306.38751 0 609800 -306.38751 -306.38751 -8.0267222e-09 8.8401602e-10 -1.2281412e-08 -1.2682771e-08 -306.38751 0 609879 -306.38751 -306.38751 1.717264e-08 3.1795691e-08 1.966765e-08 5.4579835e-11 -306.38751 0 Loop time of 0.781491 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383001301 -306.3875124 -306.3875124 Force two-norm initial, final = 0.647095 4.43973e-11 Force max component initial, final = 0.612648 3.76531e-11 Final line search alpha, max atom move = 1 3.76531e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66449 | 0.66449 | 0.66449 | 0.0 | 85.03 Neigh | 0.024576 | 0.024576 | 0.024576 | 0.0 | 3.14 Comm | 0.023188 | 0.023188 | 0.023188 | 0.0 | 2.97 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.06833 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 609879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609879 -306.4213 -306.4213 -215.3905 -65.281984 -14.099888 -566.78962 -306.4213 0 609900 -306.42564 -306.42564 -13.135174 7.3377298 -19.079356 -27.663896 -306.42564 0 610000 -306.42643 -306.42643 17.481747 14.686503 14.10095 23.657788 -306.42643 0 610100 -306.42645 -306.42645 -0.75307421 -1.042587 -0.77453928 -0.4420964 -306.42645 0 610200 -306.42646 -306.42646 -0.43529161 -0.42029726 -0.80852564 -0.077051938 -306.42646 0 610300 -306.42646 -306.42646 0.046201903 -0.70106423 0.74128324 0.098386692 -306.42646 0 610400 -306.42646 -306.42646 0.065398847 0.14697376 0.014661825 0.034560956 -306.42646 0 610500 -306.42646 -306.42646 0.015533499 0.0024670695 0.0092310732 0.034902353 -306.42646 0 610600 -306.42646 -306.42646 -0.023031468 -0.026427341 -0.025595771 -0.017071291 -306.42646 0 610700 -306.42646 -306.42646 -0.0022805346 -0.0026120318 -0.0020267714 -0.0022028008 -306.42646 0 610800 -306.42646 -306.42646 -2.9969494e-06 -2.6428423e-06 -3.2116241e-06 -3.1363819e-06 -306.42646 0 610900 -306.42646 -306.42646 1.1661642e-07 4.9278066e-07 2.4045724e-07 -3.8338864e-07 -306.42646 0 610938 -306.42646 -306.42646 9.5724061e-09 1.0295422e-08 1.1068662e-08 7.3531347e-09 -306.42646 0 Loop time of 0.945717 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.421296857 -306.426457897 -306.426457897 Force two-norm initial, final = 0.703432 2.96781e-11 Force max component initial, final = 0.671217 1.30997e-11 Final line search alpha, max atom move = 1 1.30997e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80706 | 0.80706 | 0.80706 | 0.0 | 85.34 Neigh | 0.028269 | 0.028269 | 0.028269 | 0.0 | 2.99 Comm | 0.027599 | 0.027599 | 0.027599 | 0.0 | 2.92 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.11 Other | | 0.08157 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 610938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610938 -306.46673 -306.46673 -228.98663 -62.690913 -45.073709 -579.19528 -306.46673 0 611000 -306.47155 -306.47155 11.141103 -9.3004568 36.390679 6.3330877 -306.47155 0 611100 -306.47182 -306.47182 1.8059383 2.0296761 2.0869567 1.301182 -306.47182 0 611200 -306.47182 -306.47182 -1.4539814 -1.7066672 -2.1940861 -0.46119086 -306.47182 0 611300 -306.47182 -306.47182 -0.049000993 -0.15669506 -0.071369805 0.081061888 -306.47182 0 611400 -306.47182 -306.47182 0.03403875 0.027422787 0.039586457 0.035107006 -306.47182 0 611500 -306.47182 -306.47182 -0.00046692453 -0.00074116393 -0.00030567001 -0.00035393966 -306.47182 0 611600 -306.47182 -306.47182 -1.673273e-07 4.6589962e-05 8.3766505e-05 -0.00013085845 -306.47182 0 611700 -306.47182 -306.47182 -7.1145338e-06 -3.0065597e-05 1.5585727e-05 -6.8637311e-06 -306.47182 0 611800 -306.47182 -306.47182 1.3528897e-08 1.9060099e-08 8.4477923e-09 1.3078799e-08 -306.47182 0 611805 -306.47182 -306.47182 -3.3901033e-08 -5.5158086e-08 -2.4103714e-08 -2.2441301e-08 -306.47182 0 Loop time of 0.735923 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.466732115 -306.471820133 -306.471820133 Force two-norm initial, final = 0.718665 7.62623e-11 Force max component initial, final = 0.685602 6.52542e-11 Final line search alpha, max atom move = 1 6.52542e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62041 | 0.62041 | 0.62041 | 0.0 | 84.30 Neigh | 0.031516 | 0.031516 | 0.031516 | 0.0 | 4.28 Comm | 0.022027 | 0.022027 | 0.022027 | 0.0 | 2.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.10 Other | | 0.06105 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611805 -306.5144 -306.5144 -220.52693 -60.090418 -69.047687 -532.44268 -306.5144 0 611900 -306.51843 -306.51843 18.851249 8.5344541 30.652952 17.36634 -306.51843 0 612000 -306.51845 -306.51845 2.5534884 1.5667121 2.5209603 3.5727928 -306.51845 0 612100 -306.51845 -306.51845 -0.41729324 0.0046958887 -0.34895618 -0.90761943 -306.51845 0 612200 -306.51845 -306.51845 0.00043518608 -0.011623925 -0.00073576971 0.013665253 -306.51845 0 612300 -306.51845 -306.51845 0.0028466761 0.0022037097 0.0038267654 0.0025095533 -306.51845 0 612400 -306.51845 -306.51845 5.2391499e-05 4.529226e-05 6.1164059e-05 5.0718178e-05 -306.51845 0 612500 -306.51845 -306.51845 1.1004314e-08 7.9815245e-09 1.8991813e-08 6.0396052e-09 -306.51845 0 612589 -306.51845 -306.51845 -4.9186043e-09 -1.6058181e-09 -1.7115544e-08 3.9655486e-09 -306.51845 0 Loop time of 0.665911 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.514404457 -306.518453047 -306.518453047 Force two-norm initial, final = 0.663507 2.22733e-11 Force max component initial, final = 0.629987 2.02415e-11 Final line search alpha, max atom move = 1 2.02415e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56112 | 0.56112 | 0.56112 | 0.0 | 84.26 Neigh | 0.029388 | 0.029388 | 0.029388 | 0.0 | 4.41 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 2.96 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.10 Other | | 0.05489 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612589 -306.55693 -306.55693 -192.94981 -61.502738 -87.254391 -430.09229 -306.55693 0 612600 -306.55884 -306.55884 -39.628783 -51.683293 -49.121793 -18.081263 -306.55884 0 612700 -306.55936 -306.55936 6.7821363 15.326925 -1.9517147 6.9711983 -306.55936 0 612800 -306.55938 -306.55938 -0.44143895 -1.0229847 -1.0482719 0.74693978 -306.55938 0 612900 -306.55938 -306.55938 -0.091057273 0.1852038 0.099177887 -0.55755351 -306.55938 0 613000 -306.55938 -306.55938 -0.14629205 0.53277013 -1.0768576 0.10521127 -306.55938 0 613100 -306.55938 -306.55938 0.0075354695 0.0077300861 0.0077996796 0.0070766429 -306.55938 0 613179 -306.55938 -306.55938 -7.4763678e-05 0.0016611524 -0.00045473616 -0.0014307073 -306.55938 0 Loop time of 0.525019 on 1 procs for 590 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 = -306.556927235 -306.559383043 -306.559383043 Force two-norm initial, final = 0.542885 2.71612e-06 Force max component initial, final = 0.508694 1.9639e-06 Final line search alpha, max atom move = 1 1.9639e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4432 | 0.4432 | 0.4432 | 0.0 | 84.42 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 3.83 Comm | 0.015611 | 0.015611 | 0.015611 | 0.0 | 2.97 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.10 Other | | 0.04546 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 613179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613179 -306.58701 -306.58701 -152.15466 -68.288291 -101.50285 -286.67282 -306.58701 0 613200 -306.58784 -306.58784 -12.42537 -21.646282 -26.834425 11.204598 -306.58784 0 613300 -306.58798 -306.58798 -1.2599228 0.96710593 -2.92924 -1.8176344 -306.58798 0 613400 -306.58798 -306.58798 -0.92381153 1.0302055 -2.6673222 -1.1343179 -306.58798 0 613500 -306.58798 -306.58798 -0.6843674 -1.8071832 0.44093231 -0.68685135 -306.58798 0 613600 -306.58798 -306.58798 0.098470771 -0.084557988 0.13299833 0.24697198 -306.58798 0 613700 -306.58798 -306.58798 0.15818094 0.2462589 -0.079124211 0.30740812 -306.58798 0 613800 -306.58798 -306.58798 0.10321695 0.114256 0.055669556 0.13972528 -306.58798 0 613900 -306.58798 -306.58798 -0.19271322 -0.18524982 -0.24767028 -0.14521956 -306.58798 0 614000 -306.58798 -306.58798 0.00013998601 0.00091667226 -0.00014755815 -0.00034915607 -306.58798 0 614100 -306.58798 -306.58798 2.854731e-05 7.3695003e-05 1.3263058e-05 -1.3161302e-06 -306.58798 0 614200 -306.58798 -306.58798 1.2134621e-07 -1.6484885e-07 1.2108393e-06 -6.8195187e-07 -306.58798 0 614300 -306.58798 -306.58798 -1.5594602e-07 -2.158147e-07 -1.6288208e-07 -8.9141274e-08 -306.58798 0 614348 -306.58798 -306.58798 2.9911531e-08 3.1647866e-08 3.3405822e-08 2.4680904e-08 -306.58798 0 Loop time of 1.00489 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.587007855 -306.587982746 -306.587982746 Force two-norm initial, final = 0.379204 6.21335e-11 Force max component initial, final = 0.338964 3.94914e-11 Final line search alpha, max atom move = 1 3.94914e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85704 | 0.85704 | 0.85704 | 0.0 | 85.29 Neigh | 0.031236 | 0.031236 | 0.031236 | 0.0 | 3.11 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 2.94 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.10 Other | | 0.08578 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 614348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614348 -306.59994 -306.59994 -103.41107 -76.002778 -112.062 -122.16842 -306.59994 0 614400 -306.60008 -306.60008 -0.41366026 -0.15152153 -0.66533097 -0.42412829 -306.60008 0 614500 -306.60009 -306.60009 0.064577248 0.052718439 -0.29613912 0.43715242 -306.60009 0 614600 -306.60009 -306.60009 0.064264126 0.070268424 0.059808269 0.062715683 -306.60009 0 614700 -306.60009 -306.60009 4.8373833e-05 9.0953762e-05 7.0437295e-05 -1.6269557e-05 -306.60009 0 614800 -306.60009 -306.60009 -2.3936023e-08 -2.1118246e-07 1.8381366e-07 -4.4439272e-08 -306.60009 0 614871 -306.60009 -306.60009 -4.0225891e-09 -7.5111313e-09 -1.4568764e-09 -3.0997596e-09 -306.60009 0 Loop time of 0.459246 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.599944489 -306.60008972 -306.60008972 Force two-norm initial, final = 0.217858 1.4005e-11 Force max component initial, final = 0.144422 8.87813e-12 Final line search alpha, max atom move = 1 8.87813e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40143 | 0.40143 | 0.40143 | 0.0 | 87.41 Neigh | 0.0030282 | 0.0030282 | 0.0030282 | 0.0 | 0.66 Comm | 0.012855 | 0.012855 | 0.012855 | 0.0 | 2.80 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.04138 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 614871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614871 -306.59503 -306.59503 -50.982387 -76.050399 -118.06937 41.172606 -306.59503 0 614900 -306.59516 -306.59516 -1.4792231 -0.32117251 -2.5681954 -1.5483014 -306.59516 0 615000 -306.59516 -306.59516 0.092529051 -0.44438007 0.32196531 0.40000191 -306.59516 0 615100 -306.59516 -306.59516 0.037943792 -0.31462828 0.22633673 0.20212293 -306.59516 0 615200 -306.59516 -306.59516 0.00038816929 -0.0051878433 0.00068264295 0.0056697082 -306.59516 0 615206 -306.59516 -306.59516 0.0015894686 -0.0064021678 0.0087348469 0.0024357267 -306.59516 0 Loop time of 0.297706 on 1 procs for 335 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 = -306.595032024 -306.595164295 -306.595164295 Force two-norm initial, final = 0.177761 1.83542e-05 Force max component initial, final = 0.139558 1.03252e-05 Final line search alpha, max atom move = 1 1.03252e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25613 | 0.25613 | 0.25613 | 0.0 | 86.04 Neigh | 0.006552 | 0.006552 | 0.006552 | 0.0 | 2.20 Comm | 0.0082932 | 0.0082932 | 0.0082932 | 0.0 | 2.79 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.10 Other | | 0.02635 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 615206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615206 -306.57532 -306.57532 7.9278781 -47.753456 -117.25459 188.79168 -306.57532 0 615300 -306.57605 -306.57605 3.0396445 3.5470511 3.1092428 2.4626397 -306.57605 0 615400 -306.57605 -306.57605 0.086938633 -0.14672481 -0.15688958 0.56443028 -306.57605 0 615500 -306.57605 -306.57605 -0.012333514 -0.095087359 -0.018034678 0.076121494 -306.57605 0 615600 -306.57605 -306.57605 -0.018344474 -0.20609899 -0.11255263 0.2636182 -306.57605 0 615700 -306.57605 -306.57605 0.035721001 -0.18642598 0.026218251 0.26737073 -306.57605 0 615800 -306.57605 -306.57605 0.0041367766 -0.012427974 0.06169108 -0.036852777 -306.57605 0 615900 -306.57605 -306.57605 -0.036646252 0.010553175 -0.063187332 -0.0573046 -306.57605 0 616000 -306.57605 -306.57605 -3.5637528e-05 -1.1135136e-05 1.0289414e-05 -0.00010606686 -306.57605 0 616100 -306.57605 -306.57605 4.7007865e-07 1.0776351e-05 -2.4873571e-05 1.5507457e-05 -306.57605 0 616200 -306.57605 -306.57605 -5.0048969e-10 6.6239211e-08 -1.0918979e-08 -5.6821701e-08 -306.57605 0 616300 -306.57605 -306.57605 -2.8928907e-09 -7.9067444e-09 -1.5134641e-08 1.4362713e-08 -306.57605 0 616400 -306.57605 -306.57605 2.3947523e-09 2.8303863e-10 8.0688905e-09 -1.1676723e-09 -306.57605 0 616437 -306.57605 -306.57605 1.9773918e-09 6.1526617e-09 -3.0695355e-09 2.8490493e-09 -306.57605 0 Loop time of 1.06495 on 1 procs for 1231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.575321967 -306.576053538 -306.576053538 Force two-norm initial, final = 0.284167 8.92667e-12 Force max component initial, final = 0.223138 7.27263e-12 Final line search alpha, max atom move = 1 7.27263e-12 Iterations, force evaluations = 1231 2461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91825 | 0.91825 | 0.91825 | 0.0 | 86.23 Neigh | 0.021559 | 0.021559 | 0.021559 | 0.0 | 2.02 Comm | 0.030148 | 0.030148 | 0.030148 | 0.0 | 2.83 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.10 Other | | 0.09366 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 616437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616437 -306.54581 -306.54581 80.558657 33.655811 -107.23224 315.2524 -306.54581 0 616500 -306.54734 -306.54734 0.29030505 -0.89130854 0.82716781 0.93505587 -306.54734 0 616600 -306.5474 -306.5474 2.7198293 2.9670995 3.9615342 1.2308543 -306.5474 0 616700 -306.5474 -306.5474 0.10014377 -0.095312804 0.32125731 0.074486795 -306.5474 0 616800 -306.5474 -306.5474 -0.06634801 -0.36930288 0.059881755 0.11037709 -306.5474 0 616900 -306.5474 -306.5474 -0.030399396 -0.0072948418 -0.068821958 -0.015081388 -306.5474 0 617000 -306.5474 -306.5474 -0.0065248165 0.016931728 -0.024703095 -0.011803082 -306.5474 0 617017 -306.5474 -306.5474 0.002481731 0.006031804 0.00097204431 0.00044134483 -306.5474 0 Loop time of 0.491165 on 1 procs for 580 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.545808013 -306.547404466 -306.547404466 Force two-norm initial, final = 0.41761 1.21646e-05 Force max component initial, final = 0.372613 7.13013e-06 Final line search alpha, max atom move = 1 7.13013e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41518 | 0.41518 | 0.41518 | 0.0 | 84.53 Neigh | 0.020589 | 0.020589 | 0.020589 | 0.0 | 4.19 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 2.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.10 Other | | 0.04063 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 617017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617017 -306.5118 -306.5118 147.45729 131.39397 -89.931069 400.90896 -306.5118 0 617100 -306.51408 -306.51408 -53.272549 -96.102491 -40.478298 -23.236858 -306.51408 0 617200 -306.5141 -306.5141 -0.63924237 -0.58993879 -0.48122411 -0.84656422 -306.5141 0 617300 -306.5141 -306.5141 -0.35455327 -0.43797901 0.01945265 -0.64513344 -306.5141 0 617400 -306.5141 -306.5141 -0.046736422 -0.1266643 0.097149407 -0.11069438 -306.5141 0 617500 -306.5141 -306.5141 -0.0020928718 -0.05668884 -0.059498138 0.10990836 -306.5141 0 617600 -306.5141 -306.5141 -0.00017186114 -0.0043844854 0.0016552839 0.0022136181 -306.5141 0 617700 -306.5141 -306.5141 3.6044651e-06 -8.5363594e-05 0.00061390568 -0.00051772869 -306.5141 0 617800 -306.5141 -306.5141 -4.0483064e-06 -4.3742764e-06 -3.7322441e-06 -4.0383986e-06 -306.5141 0 617900 -306.5141 -306.5141 -1.5394171e-08 -8.6329683e-09 -1.6837771e-08 -2.0711775e-08 -306.5141 0 617942 -306.5141 -306.5141 -3.1392413e-09 -1.080333e-10 1.6654781e-09 -1.0975169e-08 -306.5141 0 Loop time of 0.807712 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.511802353 -306.514101138 -306.514101138 Force two-norm initial, final = 0.533886 1.66984e-11 Force max component initial, final = 0.47391 1.29711e-11 Final line search alpha, max atom move = 1 1.29711e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6925 | 0.6925 | 0.6925 | 0.0 | 85.74 Neigh | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.61 Comm | 0.023048 | 0.023048 | 0.023048 | 0.0 | 2.85 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.10 Other | | 0.07013 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617942 -306.47771 -306.47771 196.6401 220.22916 -68.068828 437.75997 -306.47771 0 618000 -306.48021 -306.48021 -4.4728816 -6.774381 -2.3979482 -4.2463157 -306.48021 0 618100 -306.48029 -306.48029 0.15157003 -0.99296023 0.82870118 0.61896914 -306.48029 0 618200 -306.48029 -306.48029 0.033100843 0.20085373 -0.092612901 -0.0089383054 -306.48029 0 618300 -306.48029 -306.48029 0.0003968036 0.0029869911 -0.0066708726 0.0048742923 -306.48029 0 618388 -306.48029 -306.48029 -0.00015021676 -0.00055002878 0.00068597241 -0.00058659391 -306.48029 0 Loop time of 0.40888 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.477708773 -306.480288958 -306.480288958 Force two-norm initial, final = 0.607741 3.33745e-06 Force max component initial, final = 0.517577 8.11518e-07 Final line search alpha, max atom move = 1 8.11518e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33894 | 0.33894 | 0.33894 | 0.0 | 82.89 Neigh | 0.022514 | 0.022514 | 0.022514 | 0.0 | 5.51 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 3.07 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.10 Other | | 0.03436 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 618388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618388 -306.44627 -306.44627 227.35909 286.75601 -47.299245 442.6205 -306.44627 0 618400 -306.44821 -306.44821 -27.533202 -109.09293 85.543835 -59.050513 -306.44821 0 618500 -306.44873 -306.44873 1.7851215 1.8201832 1.8421594 1.6930218 -306.44873 0 618600 -306.44876 -306.44876 0.23829776 -0.46637523 0.71268559 0.46858293 -306.44876 0 618700 -306.44876 -306.44876 0.079213047 0.15185587 -0.20298107 0.28876434 -306.44876 0 618800 -306.44876 -306.44876 -0.069520169 0.26816478 -0.12246111 -0.35426418 -306.44876 0 618900 -306.44876 -306.44876 -0.022028107 -0.0070629293 -0.026630289 -0.032391104 -306.44876 0 619000 -306.44876 -306.44876 -0.00026791186 -0.00077074232 0.00064988003 -0.00068287328 -306.44876 0 619100 -306.44876 -306.44876 -1.6087252e-05 0.00021670283 -0.0002512683 -1.3696285e-05 -306.44876 0 619200 -306.44876 -306.44876 -2.4116751e-07 -2.1223634e-07 -2.9258932e-07 -2.1867687e-07 -306.44876 0 619211 -306.44876 -306.44876 4.952148e-08 2.1715798e-08 4.0575652e-08 8.6272992e-08 -306.44876 0 Loop time of 0.72771 on 1 procs for 823 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.446273982 -306.448759571 -306.448759571 Force two-norm initial, final = 0.645576 2.62858e-10 Force max component initial, final = 0.523467 1.02027e-10 Final line search alpha, max atom move = 1 1.02027e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61049 | 0.61049 | 0.61049 | 0.0 | 83.89 Neigh | 0.033861 | 0.033861 | 0.033861 | 0.0 | 4.65 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 2.91 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.06133 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 619211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619211 -306.41898 -306.41898 236.70214 309.84433 -31.176261 431.43836 -306.41898 0 619300 -306.42106 -306.42106 17.033317 23.206864 6.9079617 20.985124 -306.42106 0 619400 -306.42112 -306.42112 0.74113404 0.83392059 0.8481528 0.54132874 -306.42112 0 619500 -306.42113 -306.42113 -0.37971623 -0.54499112 -0.14551186 -0.44864572 -306.42113 0 619600 -306.42113 -306.42113 -0.44557425 -0.39302865 -0.55230416 -0.39138993 -306.42113 0 619700 -306.42113 -306.42113 -0.020204479 -0.056761216 -0.031517448 0.027665227 -306.42113 0 619800 -306.42113 -306.42113 0.0018491399 0.018886885 -0.047721397 0.034381932 -306.42113 0 619900 -306.42113 -306.42113 -0.0049126583 0.016251831 -0.03046356 -0.00052624656 -306.42113 0 620000 -306.42113 -306.42113 0.0017680723 0.00073661975 0.0013937998 0.0031737974 -306.42113 0 620100 -306.42113 -306.42113 0.00010254186 7.8203276e-05 9.8784283e-05 0.00013063802 -306.42113 0 620200 -306.42113 -306.42113 3.0322759e-06 1.4376239e-06 5.6448812e-06 2.0143226e-06 -306.42113 0 620234 -306.42113 -306.42113 1.2469339e-05 9.3826179e-06 1.3209536e-05 1.4815862e-05 -306.42113 0 Loop time of 0.915449 on 1 procs for 1023 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.418982488 -306.421125715 -306.421125715 Force two-norm initial, final = 0.644285 2.60103e-08 Force max component initial, final = 0.510407 1.75276e-08 Final line search alpha, max atom move = 1 1.75276e-08 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77486 | 0.77486 | 0.77486 | 0.0 | 84.64 Neigh | 0.036475 | 0.036475 | 0.036475 | 0.0 | 3.98 Comm | 0.0269 | 0.0269 | 0.0269 | 0.0 | 2.94 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.10 Other | | 0.07615 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 620234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620234 -306.39674 -306.39674 230.05832 291.84251 -14.811784 413.14423 -306.39674 0 620300 -306.39838 -306.39838 -2.1045978 -1.9308127 -2.4168551 -1.9661256 -306.39838 0 620400 -306.39843 -306.39843 -6.4312643 -7.9082672 -7.5030895 -3.8824361 -306.39843 0 620500 -306.39844 -306.39844 -0.025277239 -0.57321287 0.69249965 -0.1951185 -306.39844 0 620600 -306.39844 -306.39844 4.1990736e-05 -0.00099105906 0.011576288 -0.010459256 -306.39844 0 620700 -306.39844 -306.39844 -0.00024150562 -0.0038998465 0.0042135605 -0.0010382309 -306.39844 0 620800 -306.39844 -306.39844 -2.1399682e-05 -2.173699e-05 -2.3063908e-05 -1.9398149e-05 -306.39844 0 620900 -306.39844 -306.39844 -5.2847716e-07 -4.8289029e-07 -6.9664478e-07 -4.0589641e-07 -306.39844 0 621000 -306.39844 -306.39844 -4.8884759e-09 3.527624e-08 -4.8601828e-08 -1.3398399e-09 -306.39844 0 621100 -306.39844 -306.39844 6.2133598e-09 2.1523906e-08 -4.9288177e-09 2.0449916e-09 -306.39844 0 621137 -306.39844 -306.39844 -8.7976932e-09 -1.5764313e-08 -1.16767e-08 1.0479335e-09 -306.39844 0 Loop time of 0.810633 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.396743783 -306.398437632 -306.398437632 Force two-norm initial, final = 0.609012 2.66101e-11 Force max component initial, final = 0.488935 1.86578e-11 Final line search alpha, max atom move = 1 1.86578e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69131 | 0.69131 | 0.69131 | 0.0 | 85.28 Neigh | 0.027763 | 0.027763 | 0.027763 | 0.0 | 3.42 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 2.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.06763 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 621137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621137 -306.38009 -306.38009 202.87943 229.8984 1.5100948 377.2298 -306.38009 0 621200 -306.38121 -306.38121 -0.88357914 1.8441282 -2.5052967 -1.9895689 -306.38121 0 621300 -306.38125 -306.38125 -0.93970112 -0.96312548 -0.48681832 -1.3691596 -306.38125 0 621400 -306.38125 -306.38125 -0.8163459 -0.49015944 -1.4696408 -0.48923745 -306.38125 0 621500 -306.38126 -306.38126 0.0096832277 0.13465137 -0.10321341 -0.0023882759 -306.38126 0 621600 -306.38126 -306.38126 -0.0096853329 -0.0090677273 -0.0078587439 -0.012129528 -306.38126 0 621700 -306.38126 -306.38126 -0.00044901901 -0.00045921393 -0.00067291456 -0.00021492854 -306.38126 0 621800 -306.38126 -306.38126 3.8548049e-08 -3.5076067e-07 7.8694139e-07 -3.2053657e-07 -306.38126 0 621900 -306.38126 -306.38126 4.7485125e-07 9.4451165e-07 1.2097354e-06 -7.2969331e-07 -306.38126 0 621975 -306.38126 -306.38126 -1.053964e-09 9.6824098e-09 -3.7393427e-09 -9.1049593e-09 -306.38126 0 Loop time of 0.774426 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 = -306.380091328 -306.381255223 -306.381255223 Force two-norm initial, final = 0.528999 1.86272e-11 Force max component initial, final = 0.446589 1.14642e-11 Final line search alpha, max atom move = 1 1.14642e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65809 | 0.65809 | 0.65809 | 0.0 | 84.98 Neigh | 0.026636 | 0.026636 | 0.026636 | 0.0 | 3.44 Comm | 0.021989 | 0.021989 | 0.021989 | 0.0 | 2.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.06677 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 621975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621975 -306.36867 -306.36867 149.20963 122.04426 18.330332 307.25431 -306.36867 0 622000 -306.36912 -306.36912 -9.7110592 -18.369043 -28.818328 18.054194 -306.36912 0 622100 -306.36928 -306.36928 -0.65496854 -4.7753412 2.1987304 0.6117052 -306.36928 0 622200 -306.36928 -306.36928 0.025234 -0.51120161 0.15209545 0.43480816 -306.36928 0 622300 -306.36928 -306.36928 0.026543164 0.095536751 -0.10115656 0.085249304 -306.36928 0 622400 -306.36928 -306.36928 -0.022392717 -0.024268464 -0.021624339 -0.021285349 -306.36928 0 622500 -306.36928 -306.36928 6.8298239e-05 6.3364297e-05 0.00010138913 4.014129e-05 -306.36928 0 622600 -306.36928 -306.36928 -1.5078353e-06 -1.2366211e-06 -2.5984416e-06 -6.8844331e-07 -306.36928 0 622621 -306.36928 -306.36928 6.3399627e-07 3.0429187e-06 -5.2660514e-06 4.1251216e-06 -306.36928 0 Loop time of 0.593724 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.368672342 -306.369284078 -306.369284078 Force two-norm initial, final = 0.394901 8.87615e-09 Force max component initial, final = 0.363864 6.23858e-09 Final line search alpha, max atom move = 1 6.23858e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49103 | 0.49103 | 0.49103 | 0.0 | 82.70 Neigh | 0.034816 | 0.034816 | 0.034816 | 0.0 | 5.86 Comm | 0.017592 | 0.017592 | 0.017592 | 0.0 | 2.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.10 Other | | 0.04959 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622621 -306.36145 -306.36145 78.97828 -11.523298 34.924041 213.5341 -306.36145 0 622700 -306.36166 -306.36166 4.6685595 11.640128 3.6405923 -1.275042 -306.36166 0 622800 -306.36168 -306.36168 2.5440181 4.6939594 -0.37368439 3.3117793 -306.36168 0 622900 -306.36168 -306.36168 1.8216686 0.32063014 3.7010339 1.4433419 -306.36168 0 623000 -306.36169 -306.36169 -0.031599349 0.12460825 -0.10425158 -0.11515471 -306.36169 0 623100 -306.36169 -306.36169 -0.023370867 -0.028731384 -0.017063067 -0.024318151 -306.36169 0 623200 -306.36169 -306.36169 -0.00034024317 -0.00020274577 -0.00082124432 3.2605863e-06 -306.36169 0 623300 -306.36169 -306.36169 -1.0674505e-06 -4.516696e-06 -5.1026443e-06 6.4169888e-06 -306.36169 0 623400 -306.36169 -306.36169 -5.0492601e-08 -5.8384094e-08 -2.4853689e-08 -6.8240019e-08 -306.36169 0 623500 -306.36169 -306.36169 -8.0922414e-09 3.9376246e-09 -3.8221074e-08 1.0006725e-08 -306.36169 0 623574 -306.36169 -306.36169 1.4089658e-08 1.4955812e-08 1.0853983e-08 1.645918e-08 -306.36169 0 Loop time of 0.853422 on 1 procs for 953 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.361449675 -306.361685907 -306.361685907 Force two-norm initial, final = 0.257942 2.95736e-11 Force max component initial, final = 0.252937 1.94938e-11 Final line search alpha, max atom move = 1 1.94938e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71986 | 0.71986 | 0.71986 | 0.0 | 84.35 Neigh | 0.036115 | 0.036115 | 0.036115 | 0.0 | 4.23 Comm | 0.024381 | 0.024381 | 0.024381 | 0.0 | 2.86 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.07213 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 623574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623574 -306.35768 -306.35768 8.0222837 -139.31395 49.109263 114.27154 -306.35768 0 623600 -306.35783 -306.35783 16.580126 22.254922 9.3138167 18.17164 -306.35783 0 623700 -306.35785 -306.35785 0.0047313524 0.0089779862 0.00284462 0.0023714511 -306.35785 0 623800 -306.35785 -306.35785 -0.46960925 -0.56501044 -0.36240872 -0.48140859 -306.35785 0 623900 -306.35785 -306.35785 -0.012871016 0.043134386 0.051737386 -0.13348482 -306.35785 0 624000 -306.35785 -306.35785 -0.02906028 -0.049659432 -0.046830931 0.0093095241 -306.35785 0 624073 -306.35785 -306.35785 -0.0013603886 -0.00037975081 -0.0025063249 -0.0011950901 -306.35785 0 Loop time of 0.409109 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.357682206 -306.357847522 -306.357847522 Force two-norm initial, final = 0.225133 3.44793e-06 Force max component initial, final = 0.165042 2.96897e-06 Final line search alpha, max atom move = 1 2.96897e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35555 | 0.35555 | 0.35555 | 0.0 | 86.91 Neigh | 0.0075114 | 0.0075114 | 0.0075114 | 0.0 | 1.84 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 2.77 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.10 Other | | 0.03423 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624073 -306.35738 -306.35738 -53.654097 -237.10368 61.10911 15.03228 -306.35738 0 624100 -306.35776 -306.35776 3.5023241 -7.1405371 4.2015075 13.446002 -306.35776 0 624200 -306.35776 -306.35776 0.87490927 1.3962679 1.7698224 -0.54136243 -306.35776 0 624300 -306.35776 -306.35776 1.0869111 0.64327643 0.30270691 2.31475 -306.35776 0 624400 -306.35776 -306.35776 0.75202085 1.1437309 1.1781034 -0.06577169 -306.35776 0 624500 -306.35776 -306.35776 0.19538471 0.18778697 0.1868939 0.21147325 -306.35776 0 624600 -306.35776 -306.35776 0.075161639 0.211284 -0.038156844 0.052357759 -306.35776 0 624700 -306.35776 -306.35776 0.10139725 -0.090506341 0.33809565 0.056602447 -306.35776 0 624800 -306.35776 -306.35776 0.0048640709 0.0016514641 0.0022085324 0.010732216 -306.35776 0 624830 -306.35776 -306.35776 0.011590508 0.012101421 0.01264667 0.010023432 -306.35776 0 Loop time of 0.651075 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.357379362 -306.357762725 -306.357762725 Force two-norm initial, final = 0.298574 2.7712e-05 Force max component initial, final = 0.280893 1.49782e-05 Final line search alpha, max atom move = 1 1.49782e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56956 | 0.56956 | 0.56956 | 0.0 | 87.48 Neigh | 0.0058334 | 0.0058334 | 0.0058334 | 0.0 | 0.90 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 2.74 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.10 Other | | 0.05703 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624830 -306.36123 -306.36123 -97.771837 -287.03015 72.987546 -79.272908 -306.36123 0 624900 -306.36203 -306.36203 2.3030566 1.0207522 -0.66838304 6.5568005 -306.36203 0 625000 -306.36204 -306.36204 1.6949087 2.4436593 0.46784762 2.1732191 -306.36204 0 625100 -306.36204 -306.36204 0.71966814 0.9428901 -0.13182965 1.347944 -306.36204 0 625200 -306.36204 -306.36204 0.088679669 0.011046391 0.077046208 0.17794641 -306.36204 0 625300 -306.36204 -306.36204 -0.030864184 -0.040755937 -0.032007935 -0.019828679 -306.36204 0 625400 -306.36204 -306.36204 -0.054933878 -0.087654797 -0.1179896 0.040842762 -306.36204 0 625500 -306.36204 -306.36204 -0.13487922 -0.18974082 -0.15150419 -0.063392654 -306.36204 0 625600 -306.36204 -306.36204 1.7492163e-05 0.00035794285 0.00018014201 -0.00048560837 -306.36204 0 625700 -306.36204 -306.36204 7.5474008e-07 -1.1806008e-06 -1.0090272e-06 4.4538482e-06 -306.36204 0 625775 -306.36204 -306.36204 -2.00029e-08 -3.0434127e-08 7.0577296e-09 -3.6632303e-08 -306.36204 0 Loop time of 0.834626 on 1 procs for 945 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.361230845 -306.362042293 -306.362042293 Force two-norm initial, final = 0.374667 2.35656e-10 Force max component initial, final = 0.340004 5.57752e-11 Final line search alpha, max atom move = 1 5.57752e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72345 | 0.72345 | 0.72345 | 0.0 | 86.68 Neigh | 0.012309 | 0.012309 | 0.012309 | 0.0 | 1.47 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 2.88 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.07377 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 625775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625775 -306.37032 -306.37032 -121.20709 -283.55185 83.739784 -163.8092 -306.37032 0 625800 -306.37152 -306.37152 -13.433898 -35.1986 17.77367 -22.876765 -306.37152 0 625900 -306.37164 -306.37164 -22.086951 -37.14311 -12.28632 -16.831424 -306.37164 0 626000 -306.37165 -306.37165 0.12199703 -0.16326852 0.27978887 0.24947075 -306.37165 0 626100 -306.37165 -306.37165 -0.0030128569 -0.02520633 -0.0069372787 0.023105038 -306.37165 0 626200 -306.37165 -306.37165 1.3991768e-06 -2.8098935e-05 4.3604393e-05 -1.1307927e-05 -306.37165 0 626300 -306.37165 -306.37165 -8.4958072e-08 -1.1972847e-06 7.528507e-07 1.8955977e-07 -306.37165 0 626400 -306.37165 -306.37165 -1.4455201e-07 -1.9900033e-07 3.3101349e-08 -2.6775704e-07 -306.37165 0 626431 -306.37165 -306.37165 -1.0984188e-08 -1.4266474e-08 -9.1746967e-09 -9.5113946e-09 -306.37165 0 Loop time of 0.546463 on 1 procs for 656 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.370319261 -306.37165446 -306.37165446 Force two-norm initial, final = 0.415073 2.53058e-11 Force max component initial, final = 0.335818 1.68977e-11 Final line search alpha, max atom move = 1 1.68977e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47194 | 0.47194 | 0.47194 | 0.0 | 86.36 Neigh | 0.011442 | 0.011442 | 0.011442 | 0.0 | 2.09 Comm | 0.015924 | 0.015924 | 0.015924 | 0.0 | 2.91 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.10 Other | | 0.04651 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626431 -306.38545 -306.38545 -123.06712 -233.5052 95.45967 -231.15584 -306.38545 0 626500 -306.38715 -306.38715 1.3377673 -1.3935675 5.2289157 0.17795373 -306.38715 0 626600 -306.38724 -306.38724 0.95768668 0.20886715 1.3570454 1.3071474 -306.38724 0 626700 -306.38724 -306.38724 0.56554689 -0.35510349 1.1685815 0.88316265 -306.38724 0 626800 -306.38724 -306.38724 0.16961655 0.30687156 0.46834735 -0.26636926 -306.38724 0 626900 -306.38724 -306.38724 -0.22533664 -0.31689186 -0.18347303 -0.17564503 -306.38724 0 627000 -306.38724 -306.38724 -0.013010156 0.0093809872 -0.017645339 -0.030766116 -306.38724 0 627100 -306.38724 -306.38724 -0.002707312 -0.049122803 0.066245448 -0.025244581 -306.38724 0 627200 -306.38724 -306.38724 0.021758896 0.023829381 0.014097743 0.027349564 -306.38724 0 627300 -306.38724 -306.38724 3.4635474e-05 0.0012808074 -0.0019195298 0.00074262885 -306.38724 0 627400 -306.38724 -306.38724 2.402756e-06 -4.1159166e-05 -2.9861351e-05 7.8228785e-05 -306.38724 0 627500 -306.38724 -306.38724 1.8784839e-05 2.4750672e-05 2.5471449e-05 6.1323965e-06 -306.38724 0 627600 -306.38724 -306.38724 -2.9004819e-08 -2.9706242e-08 -2.8731577e-08 -2.8576638e-08 -306.38724 0 627614 -306.38724 -306.38724 6.8893582e-09 6.7741666e-09 7.3937313e-09 6.5001765e-09 -306.38724 0 Loop time of 1.00523 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.385449962 -306.387241539 -306.387241539 Force two-norm initial, final = 0.422394 1.49569e-11 Force max component initial, final = 0.276472 8.74877e-12 Final line search alpha, max atom move = 1 8.74877e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86781 | 0.86781 | 0.86781 | 0.0 | 86.33 Neigh | 0.017787 | 0.017787 | 0.017787 | 0.0 | 1.77 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 2.87 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.10 Other | | 0.08955 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 627614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627614 -306.40603 -306.40603 -104.76767 -152.63783 108.98582 -270.651 -306.40603 0 627700 -306.40794 -306.40794 13.322193 -0.27864228 27.227892 13.017328 -306.40794 0 627800 -306.408 -306.408 0.043665812 0.53701177 -0.068899679 -0.33711465 -306.408 0 627900 -306.408 -306.408 0.016090694 0.04938862 0.11754965 -0.11866619 -306.408 0 628000 -306.408 -306.408 -0.094526611 -0.47165659 -0.0023463067 0.19042306 -306.408 0 628100 -306.408 -306.408 -0.054984355 -0.047663568 -0.042874814 -0.074414684 -306.408 0 628200 -306.408 -306.408 -0.061153317 -0.061195879 -0.057324615 -0.064939456 -306.408 0 628300 -306.408 -306.408 -0.022272831 -0.0094025731 -0.026911191 -0.030504727 -306.408 0 628400 -306.408 -306.408 0.0027315247 0.0048967702 0.0099586934 -0.0066608896 -306.408 0 628500 -306.408 -306.408 -1.8154128e-06 -2.1374074e-05 3.6756928e-06 1.2252143e-05 -306.408 0 628534 -306.408 -306.408 -2.8551816e-06 -5.9691492e-05 2.9143979e-05 2.1981968e-05 -306.408 0 Loop time of 0.767257 on 1 procs for 920 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.406026194 -306.407996733 -306.407996733 Force two-norm initial, final = 0.407618 1.00717e-07 Force max component initial, final = 0.320356 7.06434e-08 Final line search alpha, max atom move = 1 7.06434e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65673 | 0.65673 | 0.65673 | 0.0 | 85.59 Neigh | 0.019619 | 0.019619 | 0.019619 | 0.0 | 2.56 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 2.97 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.11 Other | | 0.06717 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 628534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628534 -306.42965 -306.42965 -69.349923 -54.822531 117.20558 -270.43282 -306.42965 0 628600 -306.43118 -306.43118 8.3214545 8.362925 8.3604385 8.2409999 -306.43118 0 628700 -306.43134 -306.43134 -0.13107779 -0.0019613873 -0.27257644 -0.11869555 -306.43134 0 628800 -306.43134 -306.43134 0.8137477 0.75063573 0.47408012 1.2165272 -306.43134 0 628900 -306.43134 -306.43134 0.12171143 0.17863075 0.14753106 0.038972483 -306.43134 0 629000 -306.43134 -306.43134 -0.00074462727 -0.00087015078 -0.0015101642 0.00014643321 -306.43134 0 629100 -306.43134 -306.43134 2.5079145e-07 2.8262198e-07 -3.8895524e-09 4.7364192e-07 -306.43134 0 629200 -306.43134 -306.43134 6.6537039e-09 7.2197073e-08 3.1238629e-08 -8.347459e-08 -306.43134 0 629257 -306.43134 -306.43134 -1.0042385e-08 3.7883376e-09 -4.2483272e-09 -2.9667166e-08 -306.43134 0 Loop time of 0.627249 on 1 procs for 723 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.429651355 -306.431341985 -306.431341985 Force two-norm initial, final = 0.370327 3.63398e-11 Force max component initial, final = 0.320002 3.51147e-11 Final line search alpha, max atom move = 1 3.51147e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5178 | 0.5178 | 0.5178 | 0.0 | 82.55 Neigh | 0.03635 | 0.03635 | 0.03635 | 0.0 | 5.80 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 3.03 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.10 Other | | 0.05332 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629257 -306.45224 -306.45224 -27.516791 26.101999 116.26629 -224.91866 -306.45224 0 629300 -306.45315 -306.45315 25.47257 19.093584 28.74715 28.576976 -306.45315 0 629400 -306.45325 -306.45325 -0.33476533 -0.39313221 1.4451932 -2.056357 -306.45325 0 629500 -306.45325 -306.45325 -0.35210662 -0.7881048 -0.14456914 -0.12364593 -306.45325 0 629600 -306.45325 -306.45325 0.039953149 0.065367895 -0.031241457 0.08573301 -306.45325 0 629700 -306.45325 -306.45325 -0.0015192253 0.0030878504 -0.0098106594 0.0021651331 -306.45325 0 629800 -306.45325 -306.45325 -0.00099958145 -0.00083839813 -0.0015274158 -0.0006329304 -306.45325 0 629900 -306.45325 -306.45325 -4.2769169e-05 -2.4689352e-05 1.4958792e-05 -0.00011857695 -306.45325 0 630000 -306.45325 -306.45325 1.0738118e-06 -1.5466666e-05 3.8517155e-06 1.4836386e-05 -306.45325 0 630100 -306.45325 -306.45325 2.1914164e-09 5.220537e-09 -1.1686478e-09 2.5223599e-09 -306.45325 0 630120 -306.45325 -306.45325 4.5096118e-09 -1.2107288e-09 1.1372921e-08 3.3666431e-09 -306.45325 0 Loop time of 0.705718 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 = -306.452236573 -306.453252234 -306.453252234 Force two-norm initial, final = 0.311367 1.65198e-11 Force max component initial, final = 0.26608 1.3449e-11 Final line search alpha, max atom move = 1 1.3449e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59998 | 0.59998 | 0.59998 | 0.0 | 85.02 Neigh | 0.022833 | 0.022833 | 0.022833 | 0.0 | 3.24 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.0612 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 630120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630120 -306.4686 -306.4686 12.730282 67.317139 106.92231 -136.0486 -306.4686 0 630200 -306.46889 -306.46889 -0.33340519 -1.5978518 1.7196538 -1.1220176 -306.46889 0 630300 -306.4689 -306.4689 -0.44263846 -0.81140626 -0.30610165 -0.21040745 -306.4689 0 630400 -306.4689 -306.4689 -0.85571363 -0.071349547 -1.5830807 -0.91271067 -306.4689 0 630500 -306.4689 -306.4689 0.028661302 -0.63127643 0.69470499 0.02255535 -306.4689 0 630600 -306.4689 -306.4689 0.0014975921 -0.00052607478 0.0044249707 0.00059388041 -306.4689 0 630700 -306.4689 -306.4689 0.0002268247 0.00026388241 0.00021676271 0.00019982897 -306.4689 0 630800 -306.4689 -306.4689 6.3589363e-06 2.0529567e-05 -3.1692371e-05 3.0239612e-05 -306.4689 0 630894 -306.4689 -306.4689 9.6678553e-09 -2.419161e-07 -1.9435832e-08 2.903555e-07 -306.4689 0 Loop time of 0.654285 on 1 procs for 774 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.468598132 -306.468903547 -306.468903547 Force two-norm initial, final = 0.223131 4.91242e-10 Force max component initial, final = 0.160921 3.43527e-10 Final line search alpha, max atom move = 1 3.43527e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56127 | 0.56127 | 0.56127 | 0.0 | 85.78 Neigh | 0.014154 | 0.014154 | 0.014154 | 0.0 | 2.16 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 2.90 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.05906 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 630894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630894 -306.47442 -306.47442 54.101214 84.21642 92.426634 -14.339412 -306.47442 0 630900 -306.47446 -306.47446 -39.851617 -25.819568 -22.672863 -71.062421 -306.47446 0 631000 -306.47447 -306.47447 0.31618912 -0.17143414 -0.024111549 1.1441131 -306.47447 0 631100 -306.47447 -306.47447 -0.11669739 -0.46257886 0.4617928 -0.3493061 -306.47447 0 631200 -306.47447 -306.47447 0.76292622 0.97922424 0.80051463 0.5090398 -306.47447 0 631300 -306.47447 -306.47447 0.1889573 0.01361598 0.33041022 0.22284569 -306.47447 0 631400 -306.47447 -306.47447 0.12741032 0.31754341 0.13350534 -0.068817797 -306.47447 0 631500 -306.47447 -306.47447 0.070982743 0.12188822 0.10710982 -0.016049803 -306.47447 0 631600 -306.47447 -306.47447 -0.10024259 -0.082852598 -0.14877278 -0.069102395 -306.47447 0 631700 -306.47447 -306.47447 -0.00041697974 0.0028361565 -0.0022430839 -0.0018440118 -306.47447 0 631800 -306.47447 -306.47447 0.00011721439 0.0017085019 -0.0011310193 -0.00022583943 -306.47447 0 631900 -306.47447 -306.47447 0.00010405808 3.6912882e-05 0.0001634761 0.00011178525 -306.47447 0 632000 -306.47447 -306.47447 -3.4652031e-08 -8.974634e-08 1.0876451e-08 -2.5086205e-08 -306.47447 0 632100 -306.47447 -306.47447 1.3081004e-08 1.4305437e-08 1.3177792e-08 1.1759782e-08 -306.47447 0 632168 -306.47447 -306.47447 2.9770359e-09 -2.2175425e-09 1.1681068e-08 -5.3241755e-10 -306.47447 0 Loop time of 1.06242 on 1 procs for 1274 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.474419798 -306.474470723 -306.474470723 Force two-norm initial, final = 0.150611 1.59928e-11 Force max component initial, final = 0.109319 1.38157e-11 Final line search alpha, max atom move = 1 1.38157e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92667 | 0.92667 | 0.92667 | 0.0 | 87.22 Neigh | 0.00629 | 0.00629 | 0.00629 | 0.0 | 0.59 Comm | 0.031203 | 0.031203 | 0.031203 | 0.0 | 2.94 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.11 Other | | 0.09691 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 632168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632168 -306.46829 -306.46829 90.578391 82.280433 74.738159 114.71658 -306.46829 0 632200 -306.46877 -306.46877 2.1165278 -6.2948509 7.6696805 4.9747539 -306.46877 0 632300 -306.46882 -306.46882 -0.038541004 -0.75370032 2.4394223 -1.801345 -306.46882 0 632400 -306.46882 -306.46882 0.73668985 0.26273768 0.67313447 1.2741974 -306.46882 0 632500 -306.46882 -306.46882 0.25941839 0.2790159 0.33631763 0.16292163 -306.46882 0 632600 -306.46882 -306.46882 -0.05602891 -0.028311084 -0.065178611 -0.074597034 -306.46882 0 632700 -306.46882 -306.46882 0.050386069 0.058438625 0.046143235 0.046576347 -306.46882 0 632800 -306.46882 -306.46882 -4.1609636e-05 0.0005882734 -0.00026111722 -0.00045198509 -306.46882 0 632900 -306.46882 -306.46882 -1.1499594e-06 -2.0937368e-07 -2.988306e-07 -2.9416739e-06 -306.46882 0 632992 -306.46882 -306.46882 -2.4589127e-07 -3.2222279e-07 -2.1214951e-07 -2.033015e-07 -306.46882 0 Loop time of 0.681581 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 = -306.468288691 -306.468823226 -306.468823226 Force two-norm initial, final = 0.20334 5.16803e-10 Force max component initial, final = 0.135692 3.81206e-10 Final line search alpha, max atom move = 1 3.81206e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57463 | 0.57463 | 0.57463 | 0.0 | 84.31 Neigh | 0.025475 | 0.025475 | 0.025475 | 0.0 | 3.74 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 3.07 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.11 Other | | 0.05971 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 632992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632992 -306.45217 -306.45217 114.66253 66.709846 54.096729 223.18101 -306.45217 0 633000 -306.45323 -306.45323 107.3253 140.93976 167.75976 13.276384 -306.45323 0 633100 -306.45368 -306.45368 -14.263618 -10.703588 -11.846544 -20.240721 -306.45368 0 633200 -306.4537 -306.4537 -0.10675106 -0.51703316 0.082483156 0.11429683 -306.4537 0 633300 -306.4537 -306.4537 0.11172281 0.18985885 0.12074306 0.024566517 -306.4537 0 633400 -306.4537 -306.4537 0.072919991 -0.011012614 0.29893001 -0.069157427 -306.4537 0 633500 -306.4537 -306.4537 0.00017174791 0.00034337252 0.00018718145 -1.5310233e-05 -306.4537 0 633600 -306.4537 -306.4537 0.00015864039 0.00015380243 0.0001669056 0.00015521313 -306.4537 0 633700 -306.4537 -306.4537 2.7635614e-08 3.5734569e-07 -1.1583911e-06 8.8395228e-07 -306.4537 0 633800 -306.4537 -306.4537 -7.5734827e-08 -9.5928146e-08 -4.9786984e-08 -8.1489353e-08 -306.4537 0 633868 -306.4537 -306.4537 8.9424478e-09 3.9000211e-09 1.0167021e-08 1.2760301e-08 -306.4537 0 Loop time of 0.759781 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.452165509 -306.453696444 -306.453696444 Force two-norm initial, final = 0.309515 2.09891e-11 Force max component initial, final = 0.264035 1.50954e-11 Final line search alpha, max atom move = 1 1.50954e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63831 | 0.63831 | 0.63831 | 0.0 | 84.01 Neigh | 0.03016 | 0.03016 | 0.03016 | 0.0 | 3.97 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.95 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.10 Other | | 0.06796 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 633868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633868 -306.42999 -306.42999 122.69128 44.133174 30.287157 293.6535 -306.42999 0 633900 -306.43228 -306.43228 -12.892705 -13.668823 -16.824692 -8.1845995 -306.43228 0 634000 -306.4325 -306.4325 0.94259334 1.0196909 1.1156121 0.69247693 -306.4325 0 634100 -306.4325 -306.4325 0.21786297 0.032061493 0.32839161 0.2931358 -306.4325 0 634200 -306.4325 -306.4325 0.49339848 0.40219503 0.11283582 0.9651646 -306.4325 0 634300 -306.4325 -306.4325 -2.0224127e-05 0.0027746306 0.0083321336 -0.011167436 -306.4325 0 634400 -306.4325 -306.4325 -0.0017235622 -0.0025573209 -0.00083203308 -0.0017813325 -306.4325 0 634500 -306.4325 -306.4325 0.00033004586 0.00063379141 0.0001528739 0.00020347227 -306.4325 0 634600 -306.4325 -306.4325 2.1874985e-06 1.0474362e-05 -5.651048e-06 1.739181e-06 -306.4325 0 634688 -306.4325 -306.4325 -2.0814644e-09 2.5072754e-08 -2.2165526e-08 -9.1516207e-09 -306.4325 0 Loop time of 0.675708 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.429991831 -306.432504694 -306.432504694 Force two-norm initial, final = 0.38911 5.03563e-11 Force max component initial, final = 0.347493 2.96805e-11 Final line search alpha, max atom move = 1 2.96805e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57211 | 0.57211 | 0.57211 | 0.0 | 84.67 Neigh | 0.023891 | 0.023891 | 0.023891 | 0.0 | 3.54 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 2.98 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.10 Other | | 0.05873 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 66 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 : 634688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634688 -306.40574 -306.40574 116.91336 21.198242 4.1293311 325.4125 -306.40574 0 634700 -306.40829 -306.40829 -12.30222 -7.6155677 -10.060651 -19.230441 -306.40829 0 634800 -306.40882 -306.40882 26.762046 15.923747 37.428809 26.933582 -306.40882 0 634900 -306.40883 -306.40883 -0.23715907 -0.065289557 0.31398894 -0.9601766 -306.40883 0 635000 -306.40883 -306.40883 -0.16283562 -0.57403344 0.12198627 -0.036459697 -306.40883 0 635100 -306.40883 -306.40883 -0.22033759 -0.17213035 -0.32244051 -0.1664419 -306.40883 0 635200 -306.40883 -306.40883 -0.018684685 -0.023851667 -0.012709304 -0.019493084 -306.40883 0 635300 -306.40883 -306.40883 -0.00063822014 0.0020514343 -0.0025285178 -0.001437577 -306.40883 0 635400 -306.40883 -306.40883 -3.588491e-06 4.0208367e-05 -2.2102668e-06 -4.8763573e-05 -306.40883 0 635446 -306.40883 -306.40883 5.7069497e-05 7.3530052e-05 8.4039237e-05 1.3639201e-05 -306.40883 0 Loop time of 0.664315 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.405737875 -306.408825769 -306.408825769 Force two-norm initial, final = 0.428067 3.93741e-07 Force max component initial, final = 0.385179 9.95045e-08 Final line search alpha, max atom move = 1 9.95045e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55446 | 0.55446 | 0.55446 | 0.0 | 83.46 Neigh | 0.029622 | 0.029622 | 0.029622 | 0.0 | 4.46 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 3.04 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.05922 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 81 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635446 -306.38231 -306.38231 105.53708 6.802578 -21.474276 331.28295 -306.38231 0 635500 -306.3854 -306.3854 -5.4589354 -36.038585 16.469333 3.1924457 -306.3854 0 635600 -306.38551 -306.38551 -3.3706686 -3.8370545 -3.7259675 -2.5489838 -306.38551 0 635700 -306.38551 -306.38551 0.013109332 0.46803441 -0.41029645 -0.018409967 -306.38551 0 635800 -306.38551 -306.38551 0.0016166838 0.011243034 -0.009298436 0.002905453 -306.38551 0 635900 -306.38551 -306.38551 -0.0011883877 -0.001066258 -0.0011973306 -0.0013015744 -306.38551 0 636000 -306.38551 -306.38551 -6.1941953e-07 -5.8355024e-07 -7.848037e-07 -4.8990465e-07 -306.38551 0 636100 -306.38551 -306.38551 -1.4763975e-08 4.2474305e-09 -1.7732808e-08 -3.0806548e-08 -306.38551 0 636200 -306.38551 -306.38551 -7.1984485e-09 -1.4642974e-08 7.1985041e-09 -1.4150875e-08 -306.38551 0 636216 -306.38551 -306.38551 -4.4973503e-09 -1.1226379e-09 -5.5662282e-11 -1.2313751e-08 -306.38551 0 Loop time of 0.639291 on 1 procs for 770 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.382311084 -306.38551132 -306.38551132 Force two-norm initial, final = 0.437626 1.52517e-11 Force max component initial, final = 0.392233 1.45771e-11 Final line search alpha, max atom move = 1 1.45771e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54591 | 0.54591 | 0.54591 | 0.0 | 85.39 Neigh | 0.017156 | 0.017156 | 0.017156 | 0.0 | 2.68 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 2.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.10 Other | | 0.05664 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 636216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636216 -306.36137 -306.36137 105.14019 25.208754 -40.935378 331.14718 -306.36137 0 636300 -306.36437 -306.36437 -1.7266461 -2.0546238 -2.5861515 -0.53916309 -306.36437 0 636400 -306.36441 -306.36441 -0.44017711 -0.63222391 -0.4327295 -0.25557791 -306.36441 0 636500 -306.36442 -306.36442 -0.11939545 -0.091011823 -0.17817956 -0.088994982 -306.36442 0 636600 -306.36442 -306.36442 -0.0017051126 -0.0044921121 -0.00092429596 0.00030107011 -306.36442 0 636700 -306.36442 -306.36442 4.0633018e-05 0.00025121469 -0.00012682871 -2.4869222e-06 -306.36442 0 636800 -306.36442 -306.36442 -8.6136179e-07 -7.6281946e-07 -1.0080517e-06 -8.1321418e-07 -306.36442 0 636900 -306.36442 -306.36442 -3.1413e-10 -4.6626627e-09 1.7282263e-08 -1.356199e-08 -306.36442 0 636939 -306.36442 -306.36442 6.6165615e-10 1.0940068e-09 5.9252562e-10 2.9843605e-10 -306.36442 0 Loop time of 0.610217 on 1 procs for 723 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.36137351 -306.364415132 -306.364415132 Force two-norm initial, final = 0.439339 3.62472e-12 Force max component initial, final = 0.39217 1.29597e-12 Final line search alpha, max atom move = 1 1.29597e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51843 | 0.51843 | 0.51843 | 0.0 | 84.96 Neigh | 0.018933 | 0.018933 | 0.018933 | 0.0 | 3.10 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.98 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.10 Other | | 0.05394 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636939 -306.3511 -306.3511 123.41319 56.166329 23.245491 290.82774 -306.3511 0 637000 -306.35196 -306.35196 -2.4449295 -16.633524 5.7588003 3.5399349 -306.35196 0 637100 -306.35202 -306.35202 -0.64158855 -0.75849951 -0.422705 -0.74356115 -306.35202 0 637200 -306.35203 -306.35203 -0.92273104 -1.0159927 -0.61799021 -1.1342103 -306.35203 0 637300 -306.35203 -306.35203 0.33104144 0.39097506 0.27324785 0.32890142 -306.35203 0 637400 -306.35203 -306.35203 0.047174428 0.047856671 0.18624797 -0.092581356 -306.35203 0 637500 -306.35203 -306.35203 0.0012012662 0.0012553713 0.0012406166 0.0011078108 -306.35203 0 637600 -306.35203 -306.35203 -3.1752279e-05 -3.1827446e-05 -3.4159487e-05 -2.9269904e-05 -306.35203 0 637700 -306.35203 -306.35203 -6.5676016e-07 -1.4311234e-07 -1.0644796e-06 -7.6268856e-07 -306.35203 0 637761 -306.35203 -306.35203 -2.1075327e-09 -2.9794775e-09 -5.6080411e-09 2.2649205e-09 -306.35203 0 Loop time of 0.70939 on 1 procs for 822 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.351102563 -306.352025618 -306.352025618 Force two-norm initial, final = 0.361257 2.28908e-11 Force max component initial, final = 0.344503 6.64492e-12 Final line search alpha, max atom move = 1 6.64492e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60201 | 0.60201 | 0.60201 | 0.0 | 84.86 Neigh | 0.022616 | 0.022616 | 0.022616 | 0.0 | 3.19 Comm | 0.020699 | 0.020699 | 0.020699 | 0.0 | 2.92 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.11 Other | | 0.06317 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 53 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637761 -306.33318 -306.33318 130.4515 81.147556 -24.28086 334.48781 -306.33318 0 637800 -306.33587 -306.33587 37.098275 25.75847 27.326843 58.209512 -306.33587 0 637900 -306.336 -306.336 -0.10841811 0.62111236 -0.61154615 -0.33482054 -306.336 0 638000 -306.336 -306.336 -0.062779241 0.0667281 -0.037186392 -0.21787943 -306.336 0 638100 -306.336 -306.336 -0.11390621 -0.17255011 -0.15305691 -0.016111618 -306.336 0 638200 -306.336 -306.336 0.020265962 0.015048907 0.010646223 0.035102755 -306.336 0 638300 -306.336 -306.336 0.0021745113 0.0019548136 0.0013398164 0.0032289039 -306.336 0 638304 -306.336 -306.336 3.1027888e-06 0.0012000292 9.9065739e-05 -0.0012897865 -306.336 0 Loop time of 0.463675 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.333183954 -306.336004781 -306.336004781 Force two-norm initial, final = 0.447681 3.69973e-06 Force max component initial, final = 0.396309 1.52806e-06 Final line search alpha, max atom move = 1 1.52806e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3816 | 0.3816 | 0.3816 | 0.0 | 82.30 Neigh | 0.028333 | 0.028333 | 0.028333 | 0.0 | 6.11 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 3.16 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.03855 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 638304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638304 -306.3209 -306.3209 139.69964 123.45685 -35.105318 330.7474 -306.3209 0 638400 -306.32324 -306.32324 -1.3792429 -0.2862168 -1.6517785 -2.1997335 -306.32324 0 638500 -306.32326 -306.32326 -0.18082458 0.03716517 -0.2353084 -0.34433052 -306.32326 0 638600 -306.32326 -306.32326 -0.07747019 -0.50581837 0.051721474 0.22168632 -306.32326 0 638700 -306.32326 -306.32326 -0.0066490238 -0.0057963806 -0.002499882 -0.011650809 -306.32326 0 638703 -306.32326 -306.32326 0.0058767953 0.0076823602 0.0045695599 0.0053784658 -306.32326 0 Loop time of 0.347839 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320901791 -306.323258896 -306.323258896 Force two-norm initial, final = 0.451503 1.27668e-05 Force max component initial, final = 0.391984 9.1063e-06 Final line search alpha, max atom move = 1 9.1063e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28204 | 0.28204 | 0.28204 | 0.0 | 81.08 Neigh | 0.026299 | 0.026299 | 0.026299 | 0.0 | 7.56 Comm | 0.010577 | 0.010577 | 0.010577 | 0.0 | 3.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.09 Other | | 0.02853 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 638703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638703 -306.31159 -306.31159 144.09411 151.58354 -41.641247 322.34003 -306.31159 0 638800 -306.31344 -306.31344 -7.1715455 -19.25934 4.5383956 -6.7936923 -306.31344 0 638900 -306.31346 -306.31346 -0.5226602 -0.18630507 -0.68563788 -0.69603765 -306.31346 0 639000 -306.31346 -306.31346 -0.79008904 -1.7721148 -0.60250098 0.0043487043 -306.31346 0 639100 -306.31346 -306.31346 -0.0078244939 -0.038560576 0.029062709 -0.013975615 -306.31346 0 639200 -306.31346 -306.31346 -0.018960366 -0.019341563 -0.024756396 -0.012783138 -306.31346 0 639300 -306.31346 -306.31346 -0.001386381 -0.009318843 0.0002445651 0.004915135 -306.31346 0 639400 -306.31346 -306.31346 -0.0022015165 -0.00047727427 -0.0047154399 -0.0014118352 -306.31346 0 639500 -306.31346 -306.31346 1.7550134e-05 2.0949746e-05 1.9174343e-05 1.2526313e-05 -306.31346 0 639547 -306.31346 -306.31346 -7.3045887e-07 -1.2364309e-06 -6.0085989e-07 -3.5408576e-07 -306.31346 0 Loop time of 0.716873 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 = -306.311588879 -306.313461062 -306.313461062 Force two-norm initial, final = 0.448384 1.94913e-09 Force max component initial, final = 0.382123 1.46593e-09 Final line search alpha, max atom move = 1 1.46593e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61234 | 0.61234 | 0.61234 | 0.0 | 85.42 Neigh | 0.020016 | 0.020016 | 0.020016 | 0.0 | 2.79 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 2.86 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.10 Other | | 0.06313 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639547 -306.30508 -306.30508 143.02836 163.4601 -41.817273 307.44227 -306.30508 0 639600 -306.30644 -306.30644 4.5770098 3.8669533 4.432818 5.4312581 -306.30644 0 639700 -306.30648 -306.30648 0.82119837 0.90463324 0.87723156 0.6817303 -306.30648 0 639800 -306.30648 -306.30648 0.19420156 0.4352672 0.46736423 -0.32002675 -306.30648 0 639900 -306.30648 -306.30648 0.00052646624 0.0013217025 0.0018039867 -0.0015462905 -306.30648 0 640000 -306.30648 -306.30648 5.2256027e-05 -0.00027612537 6.682243e-05 0.00036607103 -306.30648 0 640010 -306.30648 -306.30648 -0.00040350681 -0.00055199141 -0.00031437716 -0.00034415186 -306.30648 0 Loop time of 0.427551 on 1 procs for 463 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 = -306.305075066 -306.306477126 -306.306477126 Force two-norm initial, final = 0.432223 8.58814e-07 Force max component initial, final = 0.36456 6.54606e-07 Final line search alpha, max atom move = 1 6.54606e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35071 | 0.35071 | 0.35071 | 0.0 | 82.03 Neigh | 0.026071 | 0.026071 | 0.026071 | 0.0 | 6.10 Comm | 0.013402 | 0.013402 | 0.013402 | 0.0 | 3.13 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.11 Other | | 0.0368 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 640010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640010 -306.30129 -306.30129 128.37283 153.07376 -36.932518 268.97726 -306.30129 0 640100 -306.30219 -306.30219 -0.56875745 -1.7116336 0.57544181 -0.57008055 -306.30219 0 640200 -306.3022 -306.3022 0.16271184 0.036616057 0.16405163 0.28746783 -306.3022 0 640300 -306.3022 -306.3022 0.0076420754 0.037460997 -0.062358876 0.047824106 -306.3022 0 640400 -306.3022 -306.3022 0.011047766 -0.017044052 0.014013516 0.036173834 -306.3022 0 640500 -306.3022 -306.3022 9.4891746e-06 -7.9505515e-05 -6.3254095e-05 0.00017122713 -306.3022 0 640600 -306.3022 -306.3022 7.2778602e-07 -2.3153379e-06 -2.6823642e-06 7.1810601e-06 -306.3022 0 640700 -306.3022 -306.3022 -2.5438423e-09 4.7382426e-10 1.5332135e-09 -9.6385647e-09 -306.3022 0 640800 -306.3022 -306.3022 2.3177814e-09 3.06519e-09 3.8567571e-09 3.1397024e-11 -306.3022 0 640882 -306.3022 -306.3022 -3.7688906e-10 1.0089394e-10 -1.0487355e-09 -1.8282567e-10 -306.3022 0 Loop time of 0.741037 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.30128831 -306.302202066 -306.302202066 Force two-norm initial, final = 0.38062 1.80447e-12 Force max component initial, final = 0.319031 1.24438e-12 Final line search alpha, max atom move = 1 1.24438e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64195 | 0.64195 | 0.64195 | 0.0 | 86.63 Neigh | 0.0102 | 0.0102 | 0.0102 | 0.0 | 1.38 Comm | 0.021872 | 0.021872 | 0.021872 | 0.0 | 2.95 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.06607 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 640882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640882 -306.29961 -306.29961 103.12102 127.85099 -30.081445 211.59351 -306.29961 0 640900 -306.3 -306.3 -3.9575938 1.5145047 -7.3879074 -5.9993787 -306.3 0 641000 -306.3001 -306.3001 -0.17476974 -0.14831636 -0.15903035 -0.2169625 -306.3001 0 641100 -306.3001 -306.3001 0.36409224 0.22884488 -0.027304256 0.89073608 -306.3001 0 641200 -306.3001 -306.3001 -0.0032055561 0.00012392576 -0.0037368617 -0.0060037324 -306.3001 0 641300 -306.3001 -306.3001 -0.00027801884 -0.00027328938 -0.00028642442 -0.00027434272 -306.3001 0 641301 -306.3001 -306.3001 3.4695669e-06 2.8458389e-06 3.9470309e-06 3.615831e-06 -306.3001 0 Loop time of 0.379667 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299611685 -306.300098486 -306.300098486 Force two-norm initial, final = 0.301952 6.5611e-08 Force max component initial, final = 0.251025 1.39888e-08 Final line search alpha, max atom move = 1 1.39888e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31529 | 0.31529 | 0.31529 | 0.0 | 83.04 Neigh | 0.019522 | 0.019522 | 0.019522 | 0.0 | 5.14 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 3.09 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.10 Other | | 0.03264 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641301 -306.29896 -306.29896 70.345532 88.752306 -23.875903 146.16019 -306.29896 0 641400 -306.29914 -306.29914 -1.7027313 -1.5711016 -1.6906813 -1.846411 -306.29914 0 641500 -306.29914 -306.29914 -0.16929555 -0.2349593 -0.16187498 -0.11105236 -306.29914 0 641600 -306.29914 -306.29914 -0.01744129 0.026524599 -0.04567597 -0.033172497 -306.29914 0 641700 -306.29914 -306.29914 0.00015002921 0.00073085844 0.00091171197 -0.0011924828 -306.29914 0 641800 -306.29914 -306.29914 0.0009453677 0.00084536124 0.0009149145 0.0010758274 -306.29914 0 641900 -306.29914 -306.29914 -3.8258199e-05 -5.9283194e-05 -1.0974146e-06 -5.4393989e-05 -306.29914 0 642000 -306.29914 -306.29914 5.9781659e-08 -1.2563507e-06 1.0629455e-06 3.7275025e-07 -306.29914 0 642100 -306.29914 -306.29914 -1.8269589e-08 -3.4256626e-08 -2.2558751e-08 2.0066091e-09 -306.29914 0 642200 -306.29914 -306.29914 1.8814393e-08 2.1438893e-08 1.8902809e-08 1.6101475e-08 -306.29914 0 642274 -306.29914 -306.29914 -1.4479089e-10 -8.4369583e-10 -5.5270292e-10 9.6202608e-10 -306.29914 0 Loop time of 0.841947 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298955155 -306.299142313 -306.299142313 Force two-norm initial, final = 0.207723 2.7366e-12 Force max component initial, final = 0.173428 1.14148e-12 Final line search alpha, max atom move = 1 1.14148e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72564 | 0.72564 | 0.72564 | 0.0 | 86.19 Neigh | 0.016033 | 0.016033 | 0.016033 | 0.0 | 1.90 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 2.86 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.10 Other | | 0.07516 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 642274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642274 -306.29853 -306.29853 33.688389 42.257949 -15.776327 74.583544 -306.29853 0 642300 -306.29856 -306.29856 2.1756138 2.4613409 2.9295406 1.1359599 -306.29856 0 642400 -306.29856 -306.29856 0.28816406 0.050835958 0.29535412 0.5183021 -306.29856 0 642500 -306.29856 -306.29856 0.87314277 0.82990636 1.1634612 0.62606076 -306.29856 0 642600 -306.29856 -306.29856 0.24104402 -0.00087414829 0.23427961 0.48972661 -306.29856 0 642700 -306.29857 -306.29857 -0.0087715651 -0.0081778404 0.018211995 -0.03634885 -306.29857 0 642800 -306.29857 -306.29857 -0.0018458815 0.018595813 -0.013982796 -0.010150661 -306.29857 0 642900 -306.29857 -306.29857 -5.1477697e-05 3.6378506e-05 4.3229557e-05 -0.00023404116 -306.29857 0 643000 -306.29857 -306.29857 -1.0513482e-05 -1.1161607e-05 -1.0825218e-05 -9.553622e-06 -306.29857 0 643100 -306.29857 -306.29857 -4.8241927e-08 -1.1330528e-08 -9.3975751e-08 -3.9419501e-08 -306.29857 0 643105 -306.29857 -306.29857 2.7415973e-08 2.7755868e-08 3.058542e-08 2.3906631e-08 -306.29857 0 Loop time of 0.709376 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298530529 -306.298565031 -306.298565031 Force two-norm initial, final = 0.10404 5.98214e-11 Force max component initial, final = 0.0885082 3.62997e-11 Final line search alpha, max atom move = 1 3.62997e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61836 | 0.61836 | 0.61836 | 0.0 | 87.17 Neigh | 0.0066593 | 0.0066593 | 0.0066593 | 0.0 | 0.94 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 2.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.10 Other | | 0.06362 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 643105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643105 -306.29829 -306.29829 -6.3178111 -7.3483096 -7.3144903 -4.2906333 -306.29829 0 643200 -306.29833 -306.29833 0.56133818 0.53119356 0.65918885 0.49363213 -306.29833 0 643300 -306.29833 -306.29833 -0.041849335 -0.075116998 -0.023985213 -0.026445795 -306.29833 0 643400 -306.29833 -306.29833 0.066001679 0.07585671 0.06690656 0.055241768 -306.29833 0 643500 -306.29833 -306.29833 0.0069184678 0.018521961 0.00021561097 0.0020178314 -306.29833 0 643600 -306.29833 -306.29833 9.1381457e-07 -3.0539006e-07 1.2729368e-06 1.773897e-06 -306.29833 0 643700 -306.29833 -306.29833 7.6669919e-08 -1.4297464e-06 8.3696529e-07 8.2279087e-07 -306.29833 0 643761 -306.29833 -306.29833 5.5193839e-09 -1.5954834e-09 6.6518679e-09 1.1501767e-08 -306.29833 0 Loop time of 0.569931 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29828884 -306.29833267 -306.29833267 Force two-norm initial, final = 0.0285773 1.94159e-11 Force max component initial, final = 0.0107402 1.36495e-11 Final line search alpha, max atom move = 1 1.36495e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49423 | 0.49423 | 0.49423 | 0.0 | 86.72 Neigh | 0.0063586 | 0.0063586 | 0.0063586 | 0.0 | 1.12 Comm | 0.016655 | 0.016655 | 0.016655 | 0.0 | 2.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.10 Other | | 0.05199 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 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 : 643761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643761 -306.29893 -306.29893 -49.787069 -57.274518 -0.55146967 -91.53522 -306.29893 0 643800 -306.29916 -306.29916 7.8086257 8.9192919 -7.4198202 21.926405 -306.29916 0 643900 -306.29918 -306.29918 -0.17050462 -0.22477958 -0.12650025 -0.16023403 -306.29918 0 644000 -306.29918 -306.29918 0.0078599408 0.010241133 0.010337545 0.0030011449 -306.29918 0 644100 -306.29918 -306.29918 0.011704064 0.011779558 0.013768658 0.0095639771 -306.29918 0 644200 -306.29918 -306.29918 1.0236151e-05 7.631271e-05 -5.5208973e-05 9.6047147e-06 -306.29918 0 644300 -306.29918 -306.29918 8.4052077e-08 4.8446442e-07 -8.6345666e-08 -1.4596253e-07 -306.29918 0 644348 -306.29918 -306.29918 1.704327e-09 3.6091926e-09 8.3993725e-09 -6.8955842e-09 -306.29918 0 Loop time of 0.513967 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298930366 -306.299177788 -306.299177788 Force two-norm initial, final = 0.138283 4.3287e-11 Force max component initial, final = 0.108628 1.01213e-11 Final line search alpha, max atom move = 1 1.01213e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44053 | 0.44053 | 0.44053 | 0.0 | 85.71 Neigh | 0.01256 | 0.01256 | 0.01256 | 0.0 | 2.44 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 2.94 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.11 Other | | 0.0451 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644348 -306.30148 -306.30148 -92.859514 -103.22411 6.6272087 -181.98164 -306.30148 0 644400 -306.30212 -306.30212 -1.2500318 -1.693444 -1.9426897 -0.11396179 -306.30212 0 644500 -306.30214 -306.30214 -4.1875284 -3.0376332 -1.7793561 -7.7455959 -306.30214 0 644600 -306.30214 -306.30214 -2.5540459 -1.7939813 -1.5264519 -4.3417045 -306.30214 0 644700 -306.30214 -306.30214 -0.57833703 2.0845304 -0.27218813 -3.5473534 -306.30214 0 644800 -306.30214 -306.30214 0.059937708 0.091475895 0.022755677 0.065581552 -306.30214 0 644884 -306.30214 -306.30214 0.02001813 0.053900811 -0.013005248 0.019158828 -306.30214 0 Loop time of 0.47114 on 1 procs for 536 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 = -306.301475924 -306.302144368 -306.302144368 Force two-norm initial, final = 0.26071 7.25806e-05 Force max component initial, final = 0.215942 6.3954e-05 Final line search alpha, max atom move = 1 6.3954e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38712 | 0.38712 | 0.38712 | 0.0 | 82.17 Neigh | 0.030858 | 0.030858 | 0.030858 | 0.0 | 6.55 Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 3.02 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.10 Other | | 0.03837 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 644884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644884 -306.30672 -306.30672 -130.28761 -138.69904 14.238421 -266.40219 -306.30672 0 644900 -306.30778 -306.30778 -62.122721 -94.33702 -85.427527 -6.6036166 -306.30778 0 645000 -306.308 -306.308 -3.2597482 -1.5897139 -5.6307633 -2.5587673 -306.308 0 645100 -306.30801 -306.30801 0.49672802 0.44654848 0.5745534 0.46908219 -306.30801 0 645200 -306.30801 -306.30801 -0.073792115 -0.18497414 0.058299423 -0.094701628 -306.30801 0 645300 -306.30801 -306.30801 0.017346738 0.021124575 -0.031888602 0.062804242 -306.30801 0 645333 -306.30801 -306.30801 -0.00044237978 -0.00057219556 -0.00084278617 8.7842378e-05 -306.30801 0 Loop time of 0.395451 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306724604 -306.308006058 -306.308006058 Force two-norm initial, final = 0.372049 1.50216e-05 Force max component initial, final = 0.316059 3.29515e-06 Final line search alpha, max atom move = 1 3.29515e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32883 | 0.32883 | 0.32883 | 0.0 | 83.15 Neigh | 0.020711 | 0.020711 | 0.020711 | 0.0 | 5.24 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 3.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.09 Other | | 0.03326 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 645333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645333 -306.31562 -306.31562 -159.46376 -154.36048 18.731267 -342.76206 -306.31562 0 645400 -306.3176 -306.3176 -5.0295309 -5.8299515 0.8993721 -10.158013 -306.3176 0 645500 -306.31766 -306.31766 0.50990033 0.59017599 0.58526613 0.35425885 -306.31766 0 645600 -306.31766 -306.31766 0.70211342 0.42427638 1.0307426 0.65132124 -306.31766 0 645700 -306.31766 -306.31766 -0.038103222 -0.070789899 -0.047837662 0.0043178941 -306.31766 0 645800 -306.31766 -306.31766 -0.011127846 -0.0505251 0.014124367 0.0030171946 -306.31766 0 645900 -306.31766 -306.31766 -0.015226472 -0.0030810903 -0.071193435 0.028595111 -306.31766 0 646000 -306.31766 -306.31766 -0.00011023297 -0.00051884136 8.8448141e-05 9.9694308e-05 -306.31766 0 646100 -306.31766 -306.31766 -1.1168317e-05 1.0720631e-05 -5.3114152e-05 8.8885693e-06 -306.31766 0 646200 -306.31766 -306.31766 -3.0387717e-09 -3.8250225e-09 -2.8876424e-09 -2.4036502e-09 -306.31766 0 646300 -306.31766 -306.31766 6.360255e-10 3.5514542e-09 -1.4726106e-09 -1.7076716e-10 -306.31766 0 646400 -306.31766 -306.31766 2.7267177e-09 4.2131804e-09 2.6193787e-09 1.3475941e-09 -306.31766 0 646464 -306.31766 -306.31766 2.0875174e-10 -1.3944469e-10 1.8878164e-10 5.7691828e-10 -306.31766 0 Loop time of 1.00545 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.315616629 -306.317664846 -306.317664846 Force two-norm initial, final = 0.465174 1.17185e-12 Force max component initial, final = 0.406546 6.84311e-13 Final line search alpha, max atom move = 1 6.84311e-13 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86034 | 0.86034 | 0.86034 | 0.0 | 85.57 Neigh | 0.025612 | 0.025612 | 0.025612 | 0.0 | 2.55 Comm | 0.02948 | 0.02948 | 0.02948 | 0.0 | 2.93 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.10 Other | | 0.08879 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 646464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646464 -306.32962 -306.32962 -183.18646 -149.27207 15.763128 -416.05043 -306.32962 0 646500 -306.33234 -306.33234 27.422306 17.451216 51.606281 13.209422 -306.33234 0 646600 -306.33255 -306.33255 -0.22077912 0.19189431 0.29349264 -1.1477243 -306.33255 0 646700 -306.33258 -306.33258 0.63401494 -0.29012756 0.083428116 2.1087443 -306.33258 0 646800 -306.33258 -306.33258 -0.015872747 0.30888536 -0.16308831 -0.19341529 -306.33258 0 646900 -306.33258 -306.33258 -0.00021756307 -0.00021288402 0.00027788538 -0.00071769056 -306.33258 0 646938 -306.33258 -306.33258 -0.0010352751 -0.0018929992 -0.0010292394 -0.00018358659 -306.33258 0 Loop time of 0.448824 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 = -306.32961684 -306.33258071 -306.33258071 Force two-norm initial, final = 0.546729 6.58666e-06 Force max component initial, final = 0.493315 2.24393e-06 Final line search alpha, max atom move = 1 2.24393e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36338 | 0.36338 | 0.36338 | 0.0 | 80.96 Neigh | 0.033974 | 0.033974 | 0.033974 | 0.0 | 7.57 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 3.09 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Other | | 0.03706 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 646938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646938 -306.35072 -306.35072 -202.93895 -125.44699 3.9449148 -487.31479 -306.35072 0 647000 -306.35457 -306.35457 -7.1101416 -7.2511469 -8.9673117 -5.1119661 -306.35457 0 647100 -306.35472 -306.35472 0.72449105 0.61414124 0.50875626 1.0505757 -306.35472 0 647200 -306.35472 -306.35472 -0.9200754 -0.75071531 -1.0007748 -1.0087361 -306.35472 0 647300 -306.35472 -306.35472 -0.0033848852 0.00092951743 0.0018856736 -0.012969847 -306.35472 0 647400 -306.35472 -306.35472 7.5275419e-05 0.00012506985 8.0545428e-05 2.0210982e-05 -306.35472 0 647444 -306.35472 -306.35472 0.00013224686 0.00012254434 0.00013525993 0.00013893633 -306.35472 0 Loop time of 0.504404 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.350724494 -306.354722151 -306.354722151 Force two-norm initial, final = 0.622026 2.72127e-07 Force max component initial, final = 0.577597 1.64702e-07 Final line search alpha, max atom move = 1 1.64702e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40043 | 0.40043 | 0.40043 | 0.0 | 79.39 Neigh | 0.045449 | 0.045449 | 0.045449 | 0.0 | 9.01 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 3.12 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.10 Other | | 0.04218 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 647444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647444 -306.38096 -306.38096 -221.87065 -95.524472 -16.05678 -554.03071 -306.38096 0 647500 -306.38578 -306.38578 -5.5682104 -5.886661 -25.027109 14.209139 -306.38578 0 647600 -306.38601 -306.38601 -1.1244952 0.10709925 -2.5748936 -0.90569116 -306.38601 0 647700 -306.38601 -306.38601 -0.18501779 0.090820161 -0.13548323 -0.51039031 -306.38601 0 647800 -306.38601 -306.38601 1.1534733e-05 0.00041201737 0.00025077528 -0.00062818845 -306.38601 0 647900 -306.38601 -306.38601 -0.00029434521 -0.00026619198 -0.00031933316 -0.0002975105 -306.38601 0 648000 -306.38601 -306.38601 6.1568265e-08 1.6435596e-07 6.7335192e-10 1.9675486e-08 -306.38601 0 648057 -306.38601 -306.38601 4.1771818e-08 6.1261117e-08 3.0492718e-08 3.3561619e-08 -306.38601 0 Loop time of 0.541565 on 1 procs for 613 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.380964938 -306.386010456 -306.386010456 Force two-norm initial, final = 0.694545 9.04126e-11 Force max component initial, final = 0.656396 7.25447e-11 Final line search alpha, max atom move = 1 7.25447e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45725 | 0.45725 | 0.45725 | 0.0 | 84.43 Neigh | 0.02183 | 0.02183 | 0.02183 | 0.0 | 4.03 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.97 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.04577 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 648057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648057 -306.4213 -306.4213 -243.75431 -82.253261 -41.631147 -607.37852 -306.4213 0 648100 -306.42657 -306.42657 -24.836419 1.6833817 -55.48633 -20.706309 -306.42657 0 648200 -306.42714 -306.42714 -0.84620257 -1.0349822 -1.4723052 -0.031320341 -306.42714 0 648300 -306.42715 -306.42715 -0.46043721 -0.52651184 -0.072146062 -0.78265374 -306.42715 0 648400 -306.42715 -306.42715 -0.74214816 -0.69106078 -1.0555026 -0.47988107 -306.42715 0 648500 -306.42715 -306.42715 0.0037430856 0.0038884935 0.0019565849 0.0053841783 -306.42715 0 648600 -306.42715 -306.42715 0.00078017147 0.00090699152 0.00062212237 0.00081140053 -306.42715 0 648700 -306.42715 -306.42715 2.5088365e-07 4.388523e-07 6.712295e-07 -3.5743084e-07 -306.42715 0 648800 -306.42715 -306.42715 3.4824815e-08 5.094638e-07 -7.4274534e-07 3.3775599e-07 -306.42715 0 648900 -306.42715 -306.42715 3.0481607e-08 5.9587596e-08 1.0381109e-08 2.1476117e-08 -306.42715 0 648912 -306.42715 -306.42715 1.4058207e-10 7.3840009e-10 3.2791281e-11 -3.4944517e-10 -306.42715 0 Loop time of 0.780117 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.421303373 -306.427147585 -306.427147585 Force two-norm initial, final = 0.757324 6.15076e-12 Force max component initial, final = 0.719268 1.32674e-12 Final line search alpha, max atom move = 1 1.32674e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65209 | 0.65209 | 0.65209 | 0.0 | 83.59 Neigh | 0.037557 | 0.037557 | 0.037557 | 0.0 | 4.81 Comm | 0.023584 | 0.023584 | 0.023584 | 0.0 | 3.02 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.06593 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 648912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648912 -306.47025 -306.47025 -255.83725 -79.232995 -66.503616 -621.77515 -306.47025 0 649000 -306.47597 -306.47597 3.5423159 -17.860979 16.643966 11.843961 -306.47597 0 649100 -306.47612 -306.47612 -0.0009589924 0.20910458 0.022041016 -0.23402258 -306.47612 0 649200 -306.47612 -306.47612 -0.57165871 -0.90813531 -0.56407543 -0.24276539 -306.47612 0 649300 -306.47612 -306.47612 0.059699987 0.035207832 0.033563034 0.11032909 -306.47612 0 649400 -306.47612 -306.47612 0.0020189928 -0.0024733091 0.0027344577 0.0057958297 -306.47612 0 649500 -306.47612 -306.47612 0.00026670663 -0.00017668826 6.1133541e-05 0.00091567462 -306.47612 0 649600 -306.47612 -306.47612 1.6585975e-05 1.1707034e-06 -1.0543357e-05 5.9130579e-05 -306.47612 0 649700 -306.47612 -306.47612 3.8182258e-09 8.5500956e-09 5.4071121e-09 -2.5025303e-09 -306.47612 0 649769 -306.47612 -306.47612 -1.0910456e-08 -1.2456341e-08 -9.0399013e-09 -1.1235126e-08 -306.47612 0 Loop time of 0.784375 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.470254435 -306.476124509 -306.476124509 Force two-norm initial, final = 0.77618 2.70544e-11 Force max component initial, final = 0.735962 1.47351e-11 Final line search alpha, max atom move = 1 1.47351e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65374 | 0.65374 | 0.65374 | 0.0 | 83.35 Neigh | 0.039091 | 0.039091 | 0.039091 | 0.0 | 4.98 Comm | 0.023252 | 0.023252 | 0.023252 | 0.0 | 2.96 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.06732 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 649769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649769 -306.52289 -306.52289 -247.92045 -76.153155 -86.624165 -580.98404 -306.52289 0 649800 -306.52735 -306.52735 -188.66231 -122.81722 -265.2943 -177.8754 -306.52735 0 649900 -306.52779 -306.52779 -16.3649 -11.390036 -21.41646 -16.288203 -306.52779 0 650000 -306.5278 -306.5278 0.39944502 0.27382489 0.50136088 0.4231493 -306.5278 0 650100 -306.5278 -306.5278 -0.0065880484 0.041327347 -0.054482457 -0.0066090345 -306.5278 0 650200 -306.5278 -306.5278 -0.0014829045 -0.0013295761 -0.0011543005 -0.0019648368 -306.5278 0 650300 -306.5278 -306.5278 -8.2118386e-05 -8.6984782e-05 -8.1061754e-05 -7.8308623e-05 -306.5278 0 650400 -306.5278 -306.5278 -4.026971e-07 -4.4016139e-07 -3.6734633e-07 -4.0058359e-07 -306.5278 0 650500 -306.5278 -306.5278 -3.1960067e-08 -4.219841e-08 -2.7390418e-08 -2.6291371e-08 -306.5278 0 650549 -306.5278 -306.5278 3.8087537e-09 4.0025727e-09 5.328239e-09 2.0954494e-09 -306.5278 0 Loop time of 0.725888 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.522892757 -306.527795673 -306.527795673 Force two-norm initial, final = 0.72891 1.30661e-11 Force max component initial, final = 0.687361 6.30067e-12 Final line search alpha, max atom move = 1 6.30067e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61272 | 0.61272 | 0.61272 | 0.0 | 84.41 Neigh | 0.027339 | 0.027339 | 0.027339 | 0.0 | 3.77 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 2.97 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.06335 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 650549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650549 -306.57166 -306.57166 -221.85223 -76.567319 -101.92418 -487.06518 -306.57166 0 650600 -306.57476 -306.57476 -4.5222219 -16.516207 4.1680679 -1.2185261 -306.57476 0 650700 -306.57492 -306.57492 -0.26190407 -0.62846689 -0.0033120686 -0.15393326 -306.57492 0 650800 -306.57492 -306.57492 -0.40922455 -1.5584059 0.17059667 0.16013559 -306.57492 0 650900 -306.57492 -306.57492 -0.2529405 -0.25608843 -0.26592909 -0.23680399 -306.57492 0 651000 -306.57492 -306.57492 -0.0030469294 -0.0078782675 -0.0041334051 0.0028708844 -306.57492 0 651100 -306.57492 -306.57492 -0.00059878484 -0.00042496914 -0.00060718208 -0.00076420328 -306.57492 0 651200 -306.57492 -306.57492 -2.3176447e-06 -8.733455e-06 2.2813388e-05 -2.1032867e-05 -306.57492 0 651300 -306.57492 -306.57492 7.8341182e-07 9.3042155e-07 1.2670848e-06 1.5272914e-07 -306.57492 0 651400 -306.57492 -306.57492 -2.3363184e-08 -3.0061151e-08 -2.9823262e-08 -1.0205139e-08 -306.57492 0 651464 -306.57492 -306.57492 -5.3512134e-11 -3.3869676e-09 -1.1259752e-09 4.3524064e-09 -306.57492 0 Loop time of 0.803142 on 1 procs for 915 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.571661496 -306.574920874 -306.574920874 Force two-norm initial, final = 0.618512 7.86523e-12 Force max component initial, final = 0.576012 5.14821e-12 Final line search alpha, max atom move = 1 5.14821e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67963 | 0.67963 | 0.67963 | 0.0 | 84.62 Neigh | 0.030195 | 0.030195 | 0.030195 | 0.0 | 3.76 Comm | 0.024109 | 0.024109 | 0.024109 | 0.0 | 3.00 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.06822 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 651464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651464 -306.60862 -306.60862 -180.94845 -81.511388 -112.63473 -348.69924 -306.60862 0 651500 -306.61 -306.61 9.5267072 31.839527 10.649188 -13.908593 -306.61 0 651600 -306.61015 -306.61015 -1.7761807 -4.8048379 2.6557982 -3.1795025 -306.61015 0 651700 -306.61016 -306.61016 -0.061358015 -0.1745528 -0.21085752 0.20133628 -306.61016 0 651800 -306.61016 -306.61016 0.093246463 0.079572243 0.057771677 0.14239547 -306.61016 0 651900 -306.61016 -306.61016 0.00076885902 -0.016674651 0.0032905762 0.015690652 -306.61016 0 652000 -306.61016 -306.61016 4.6158974e-05 0.0020660344 -0.00047578924 -0.0014517682 -306.61016 0 652100 -306.61016 -306.61016 -4.6404828e-05 -4.9432817e-05 -3.3708053e-05 -5.6073613e-05 -306.61016 0 652200 -306.61016 -306.61016 -6.4569958e-06 -6.8487152e-06 -6.2072137e-06 -6.3150586e-06 -306.61016 0 652300 -306.61016 -306.61016 2.8720444e-08 -4.1441932e-08 7.7639591e-08 4.9963672e-08 -306.61016 0 652362 -306.61016 -306.61016 4.8158416e-09 5.5885832e-09 2.3261125e-09 6.5328291e-09 -306.61016 0 Loop time of 0.79607 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.608616142 -306.610159048 -306.610159048 Force two-norm initial, final = 0.458885 1.42582e-11 Force max component initial, final = 0.412243 7.72398e-12 Final line search alpha, max atom move = 1 7.72398e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66794 | 0.66794 | 0.66794 | 0.0 | 83.90 Neigh | 0.035709 | 0.035709 | 0.035709 | 0.0 | 4.49 Comm | 0.024111 | 0.024111 | 0.024111 | 0.0 | 3.03 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.10 Other | | 0.06735 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652362 -306.62794 -306.62794 -129.19229 -86.737893 -118.52563 -182.31334 -306.62794 0 652400 -306.62828 -306.62828 -0.9346624 -2.318171 -3.1983992 2.712583 -306.62828 0 652500 -306.62831 -306.62831 1.7026192 1.5550043 1.922006 1.6308473 -306.62831 0 652600 -306.62831 -306.62831 0.24992349 0.055597618 0.33952752 0.35464534 -306.62831 0 652700 -306.62831 -306.62831 0.20517734 0.084249195 0.088585506 0.44269732 -306.62831 0 652800 -306.62831 -306.62831 -0.010419207 -0.053320849 0.05849248 -0.036429253 -306.62831 0 652900 -306.62831 -306.62831 -0.00097201684 -0.010850142 0.0086530224 -0.00071893104 -306.62831 0 653000 -306.62831 -306.62831 -1.6057322e-05 -0.00010216425 4.1444327e-05 1.2547956e-05 -306.62831 0 653100 -306.62831 -306.62831 -1.4633962e-06 1.4750019e-05 -2.3920401e-05 4.7801936e-06 -306.62831 0 653155 -306.62831 -306.62831 -8.5576946e-08 -7.9441232e-08 -9.1889965e-08 -8.5399642e-08 -306.62831 0 Loop time of 0.690949 on 1 procs for 793 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.627941895 -306.628310848 -306.628310848 Force two-norm initial, final = 0.282208 1.97112e-10 Force max component initial, final = 0.215483 1.08596e-10 Final line search alpha, max atom move = 1 1.08596e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59281 | 0.59281 | 0.59281 | 0.0 | 85.80 Neigh | 0.017425 | 0.017425 | 0.017425 | 0.0 | 2.52 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 2.82 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.06042 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 653155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653155 -306.62782 -306.62782 -70.748922 -83.590036 -118.92684 -9.7298858 -306.62782 0 653200 -306.62787 -306.62787 -0.72640363 -0.52398662 -0.32495418 -1.3302701 -306.62787 0 653300 -306.62787 -306.62787 -1.150824 -0.93451238 -0.95160555 -1.566354 -306.62787 0 653400 -306.62787 -306.62787 -0.24556699 -0.19745969 -0.28462565 -0.25461562 -306.62787 0 653500 -306.62787 -306.62787 -3.3160182e-05 0.00011637305 -0.00013195416 -8.3899441e-05 -306.62787 0 653600 -306.62787 -306.62787 -4.8488122e-08 -6.0226503e-07 2.05854e-07 2.5094667e-07 -306.62787 0 653700 -306.62787 -306.62787 2.6819213e-09 -2.0115781e-09 -7.5204043e-10 1.0809382e-08 -306.62787 0 653731 -306.62787 -306.62787 -2.7542405e-08 -3.575956e-08 -2.8426512e-08 -1.8441144e-08 -306.62787 0 Loop time of 0.479959 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.627824307 -306.627874031 -306.627874031 Force two-norm initial, final = 0.173683 5.89043e-11 Force max component initial, final = 0.140541 4.22569e-11 Final line search alpha, max atom move = 1 4.22569e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41975 | 0.41975 | 0.41975 | 0.0 | 87.45 Neigh | 0.004288 | 0.004288 | 0.004288 | 0.0 | 0.89 Comm | 0.013166 | 0.013166 | 0.013166 | 0.0 | 2.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.12 Other | | 0.04206 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653731 -306.61069 -306.61069 -2.9791022 -49.94094 -112.09033 153.09396 -306.61069 0 653800 -306.61118 -306.61118 -2.6858625 1.3547523 7.099057 -16.511397 -306.61118 0 653900 -306.61118 -306.61118 0.47257755 0.27005702 0.41853773 0.72913789 -306.61118 0 654000 -306.61118 -306.61118 -0.0057621663 -0.0030419755 -0.017201009 0.002956486 -306.61118 0 654078 -306.61118 -306.61118 0.002945049 0.0015966712 0.0079412637 -0.00070278781 -306.61118 0 Loop time of 0.316237 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.61069076 -306.611180901 -306.611180901 Force two-norm initial, final = 0.243844 1.00543e-05 Force max component initial, final = 0.180902 9.38529e-06 Final line search alpha, max atom move = 1 9.38529e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26664 | 0.26664 | 0.26664 | 0.0 | 84.32 Neigh | 0.012463 | 0.012463 | 0.012463 | 0.0 | 3.94 Comm | 0.0092032 | 0.0092032 | 0.0092032 | 0.0 | 2.91 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.09 Other | | 0.02759 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 654078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654078 -306.58156 -306.58156 79.350008 38.345402 -96.409844 296.11447 -306.58156 0 654100 -306.58277 -306.58277 9.8722035 62.794461 -37.598174 4.4203237 -306.58277 0 654200 -306.58292 -306.58292 4.5252846 4.0868148 4.6709309 4.8181081 -306.58292 0 654300 -306.58292 -306.58292 -0.13262672 -0.023728274 -0.26416787 -0.10998401 -306.58292 0 654400 -306.58292 -306.58292 -0.075326858 -0.08859205 -0.07184642 -0.065542105 -306.58292 0 654500 -306.58292 -306.58292 -0.0013847333 -0.00075060567 -0.0019458136 -0.0014577806 -306.58292 0 654570 -306.58292 -306.58292 -5.9706413e-07 -4.7187801e-06 2.0752876e-06 8.5230013e-07 -306.58292 0 Loop time of 0.415537 on 1 procs for 492 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 = -306.581564513 -306.58292098 -306.58292098 Force two-norm initial, final = 0.39056 1.585e-08 Force max component initial, final = 0.349901 5.57648e-09 Final line search alpha, max atom move = 1 5.57648e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35353 | 0.35353 | 0.35353 | 0.0 | 85.08 Neigh | 0.014938 | 0.014938 | 0.014938 | 0.0 | 3.59 Comm | 0.011998 | 0.011998 | 0.011998 | 0.0 | 2.89 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.10 Other | | 0.03456 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 654570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654570 -306.54628 -306.54628 154.30671 143.38752 -74.931625 394.46424 -306.54628 0 654600 -306.54829 -306.54829 -5.8348446 -11.984224 -1.7657558 -3.7545544 -306.54829 0 654700 -306.54844 -306.54844 5.4700636 8.5178376 4.6126163 3.2797368 -306.54844 0 654800 -306.54844 -306.54844 -0.017279201 -0.35091291 -0.39993515 0.69901046 -306.54844 0 654900 -306.54844 -306.54844 0.064629686 0.069906478 0.060501884 0.063480695 -306.54844 0 655000 -306.54844 -306.54844 -0.00036138057 0.0015205764 -0.00072507341 -0.0018796447 -306.54844 0 655100 -306.54844 -306.54844 5.556159e-06 2.0354823e-05 1.6730869e-05 -2.0417215e-05 -306.54844 0 655200 -306.54844 -306.54844 -1.742691e-08 1.5183545e-08 -4.1581254e-08 -2.5883022e-08 -306.54844 0 655300 -306.54844 -306.54844 1.2120911e-08 1.7464878e-08 5.5303678e-09 1.3367488e-08 -306.54844 0 655334 -306.54844 -306.54844 2.7410125e-09 -1.019252e-09 4.6396865e-09 4.6026031e-09 -306.54844 0 Loop time of 0.675233 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.54628298 -306.548440349 -306.548440349 Force two-norm initial, final = 0.526458 1.27364e-11 Force max component initial, final = 0.466165 5.48573e-12 Final line search alpha, max atom move = 1 5.48573e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57847 | 0.57847 | 0.57847 | 0.0 | 85.67 Neigh | 0.018067 | 0.018067 | 0.018067 | 0.0 | 2.68 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.05863 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655334 -306.50985 -306.50985 209.58491 240.88549 -51.423814 439.29307 -306.50985 0 655400 -306.51232 -306.51232 -7.6984632 -6.3256408 -28.655627 11.885878 -306.51232 0 655500 -306.5124 -306.5124 -0.82576482 -3.0717159 0.12520353 0.46921793 -306.5124 0 655600 -306.5124 -306.5124 -0.39444866 -0.55462255 -0.28474865 -0.3439748 -306.5124 0 655700 -306.5124 -306.5124 0.030955782 0.066515684 0.0022928191 0.024058843 -306.5124 0 655800 -306.5124 -306.5124 -0.021024955 -0.019938742 -0.022346676 -0.020789448 -306.5124 0 655900 -306.5124 -306.5124 -7.7588588e-05 -8.0361635e-05 -8.7541637e-05 -6.4862493e-05 -306.5124 0 656000 -306.5124 -306.5124 -8.6095701e-07 6.7831036e-07 -4.5346011e-06 1.2734197e-06 -306.5124 0 656100 -306.5124 -306.5124 -6.4938569e-09 -5.4889434e-08 1.8088868e-08 1.7318995e-08 -306.5124 0 656168 -306.5124 -306.5124 -5.9630908e-10 8.0576054e-10 -2.2245815e-09 -3.7010629e-10 -306.5124 0 Loop time of 0.760988 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.509848807 -306.512402478 -306.512402478 Force two-norm initial, final = 0.617359 3.50524e-12 Force max component initial, final = 0.51925 2.63104e-12 Final line search alpha, max atom move = 1 2.63104e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65082 | 0.65082 | 0.65082 | 0.0 | 85.52 Neigh | 0.018633 | 0.018633 | 0.018633 | 0.0 | 2.45 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 3.01 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.0677 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 656168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656168 -306.47544 -306.47544 239.75092 304.57594 -32.798189 447.47502 -306.47544 0 656200 -306.47772 -306.47772 14.194123 97.811782 -70.64181 15.412398 -306.47772 0 656300 -306.47795 -306.47795 -9.1621232 10.900737 -32.169641 -6.2174662 -306.47795 0 656400 -306.47796 -306.47796 -0.26446497 -0.46334466 -0.18583158 -0.14421867 -306.47796 0 656500 -306.47796 -306.47796 -0.31783763 -0.61593341 -0.26756193 -0.070017552 -306.47796 0 656600 -306.47796 -306.47796 0.036807288 -0.026449766 0.042372673 0.094498956 -306.47796 0 656700 -306.47796 -306.47796 0.05717714 0.062919387 0.044798221 0.063813811 -306.47796 0 656797 -306.47796 -306.47796 -0.0042307586 0.0089743601 -0.016198012 -0.0054686234 -306.47796 0 Loop time of 0.527298 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 = -306.475444728 -306.477962894 -306.477962894 Force two-norm initial, final = 0.660248 3.74329e-05 Force max component initial, final = 0.529071 1.9164e-05 Final line search alpha, max atom move = 1 1.9164e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4531 | 0.4531 | 0.4531 | 0.0 | 85.93 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.55 Comm | 0.015146 | 0.015146 | 0.015146 | 0.0 | 2.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.11 Other | | 0.04495 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 656797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656797 -306.44489 -306.44489 248.05729 322.8052 -16.879326 438.24598 -306.44489 0 656800 -306.4451 -306.4451 125.1521 125.25124 121.46402 128.74104 -306.4451 0 656900 -306.44705 -306.44705 1.7866125 4.6564407 -1.622518 2.3259148 -306.44705 0 657000 -306.44709 -306.44709 0.90918198 -0.0327197 1.3060064 1.4542593 -306.44709 0 657100 -306.44709 -306.44709 0.76233968 1.5289734 -0.012307642 0.77035329 -306.44709 0 657200 -306.44709 -306.44709 -0.10352918 -0.2323313 -0.057573645 -0.020682596 -306.44709 0 657300 -306.44709 -306.44709 0.058799753 0.054518152 0.051436704 0.070444404 -306.44709 0 657400 -306.44709 -306.44709 0.002811721 0.027333465 -0.013961308 -0.0049369941 -306.44709 0 657500 -306.44709 -306.44709 0.0002074865 0.00030449027 -0.00050520955 0.00082317878 -306.44709 0 657510 -306.44709 -306.44709 0.00064361973 0.00047451373 0.00043856747 0.001017778 -306.44709 0 Loop time of 0.650754 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 = -306.44489032 -306.447089279 -306.447089279 Force two-norm initial, final = 0.658893 1.5099e-06 Force max component initial, final = 0.518331 1.20377e-06 Final line search alpha, max atom move = 1 1.20377e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54568 | 0.54568 | 0.54568 | 0.0 | 83.85 Neigh | 0.030391 | 0.030391 | 0.030391 | 0.0 | 4.67 Comm | 0.019297 | 0.019297 | 0.019297 | 0.0 | 2.97 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.05461 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 77 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657510 -306.41943 -306.41943 239.68496 299.31581 -1.1722416 420.91132 -306.41943 0 657600 -306.4211 -306.4211 -40.129997 -73.964887 -11.612577 -34.812526 -306.4211 0 657700 -306.42117 -306.42117 0.52225453 0.36725731 -0.20752582 1.4070321 -306.42117 0 657800 -306.42117 -306.42117 0.80994577 0.65333316 0.1727638 1.6037403 -306.42117 0 657900 -306.42118 -306.42118 -0.034232561 -0.10660981 -0.030249452 0.034161578 -306.42118 0 658000 -306.42118 -306.42118 0.01746718 0.012429503 0.020448697 0.019523339 -306.42118 0 658100 -306.42118 -306.42118 0.00021690021 0.001123248 -0.00079562233 0.00032307502 -306.42118 0 658200 -306.42118 -306.42118 0.00040906909 0.00026276201 0.00072339488 0.00024105038 -306.42118 0 658300 -306.42118 -306.42118 -1.11677e-07 -1.3492708e-07 -7.5558239e-08 -1.2454568e-07 -306.42118 0 658400 -306.42118 -306.42118 -1.2079178e-08 -1.5740847e-08 -7.4128636e-09 -1.3083824e-08 -306.42118 0 658420 -306.42118 -306.42118 -1.3531247e-09 -5.8842473e-10 -3.589356e-09 1.1840663e-10 -306.42118 0 Loop time of 0.822112 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 = -306.419425899 -306.421175556 -306.421175556 Force two-norm initial, final = 0.621326 8.354e-12 Force max component initial, final = 0.498007 4.24945e-12 Final line search alpha, max atom move = 1 4.24945e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7056 | 0.7056 | 0.7056 | 0.0 | 85.83 Neigh | 0.022116 | 0.022116 | 0.022116 | 0.0 | 2.69 Comm | 0.023084 | 0.023084 | 0.023084 | 0.0 | 2.81 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.10 Other | | 0.07031 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 658420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658420 -306.39987 -306.39987 210.19514 232.7049 11.883982 385.99653 -306.39987 0 658500 -306.40104 -306.40104 8.4370009 -1.5675191 12.477054 14.401468 -306.40104 0 658600 -306.40106 -306.40106 2.7023858 -0.11593688 2.6747203 5.5483741 -306.40106 0 658700 -306.40107 -306.40107 3.0130517 6.9400794 0.60915024 1.4899255 -306.40107 0 658800 -306.40109 -306.40109 -1.004701 -2.041478 4.1288429 -5.1014679 -306.40109 0 658900 -306.40109 -306.40109 0.038578929 -0.0044012876 0.014707528 0.10543055 -306.40109 0 659000 -306.40109 -306.40109 -0.0014655947 -0.0017547103 -0.00097612041 -0.0016659533 -306.40109 0 659100 -306.40109 -306.40109 -2.9181693e-05 -3.8810978e-05 -2.6944964e-05 -2.1789139e-05 -306.40109 0 659200 -306.40109 -306.40109 5.1520377e-08 -6.9557043e-07 8.4650325e-07 3.628313e-09 -306.40109 0 659300 -306.40109 -306.40109 -6.8742206e-09 -7.9782113e-09 -6.172122e-09 -6.4723286e-09 -306.40109 0 659309 -306.40109 -306.40109 -6.4853578e-09 -3.1650994e-08 -1.3067403e-09 1.350166e-08 -306.40109 0 Loop time of 0.797807 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.399874098 -306.401089083 -306.401089083 Force two-norm initial, final = 0.539722 4.09119e-11 Force max component initial, final = 0.456861 3.74673e-11 Final line search alpha, max atom move = 1 3.74673e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67025 | 0.67025 | 0.67025 | 0.0 | 84.01 Neigh | 0.037554 | 0.037554 | 0.037554 | 0.0 | 4.71 Comm | 0.022874 | 0.022874 | 0.022874 | 0.0 | 2.87 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.06618 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 659309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659309 -306.38619 -306.38619 152.68576 120.0467 21.954571 316.05601 -306.38619 0 659400 -306.38679 -306.38679 17.750523 19.331907 19.604877 14.314784 -306.38679 0 659500 -306.38684 -306.38684 -0.70317431 -1.1569226 -0.21991434 -0.73268597 -306.38684 0 659600 -306.38684 -306.38684 -0.72800451 -0.46327429 -1.6141322 -0.10660703 -306.38684 0 659700 -306.38684 -306.38684 -0.0076485714 -0.11196086 -0.016058776 0.10507392 -306.38684 0 659800 -306.38684 -306.38684 0.0019874056 0.1041073 -0.01720011 -0.08094497 -306.38684 0 659900 -306.38684 -306.38684 0.049892551 0.077290945 0.017312499 0.055074208 -306.38684 0 660000 -306.38684 -306.38684 0.049555574 0.068513948 0.039496384 0.04065639 -306.38684 0 660100 -306.38684 -306.38684 -0.0040284422 -0.0039269637 -0.0044147958 -0.0037435671 -306.38684 0 660200 -306.38684 -306.38684 -3.8248054e-05 -7.2143809e-05 -0.00024530527 0.00020270491 -306.38684 0 660300 -306.38684 -306.38684 -2.0401275e-06 -3.5050824e-06 -8.9637207e-06 6.3484207e-06 -306.38684 0 660400 -306.38684 -306.38684 -1.462484e-08 -6.2964404e-09 9.0157151e-09 -4.6593796e-08 -306.38684 0 660500 -306.38684 -306.38684 -1.319167e-08 -2.1597507e-08 -4.9605183e-09 -1.3016984e-08 -306.38684 0 660509 -306.38684 -306.38684 -1.0197932e-09 -2.5175004e-09 -4.5299351e-09 3.9880559e-09 -306.38684 0 Loop time of 1.04396 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.386192436 -306.386840289 -306.386840289 Force two-norm initial, final = 0.403924 8.50773e-12 Force max component initial, final = 0.374203 5.36536e-12 Final line search alpha, max atom move = 1 5.36536e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89257 | 0.89257 | 0.89257 | 0.0 | 85.50 Neigh | 0.031863 | 0.031863 | 0.031863 | 0.0 | 3.05 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 2.84 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.10 Other | | 0.08863 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660509 -306.37748 -306.37748 76.00484 -20.549998 30.34464 218.21988 -306.37748 0 660600 -306.37772 -306.37772 -8.0804476 -15.965727 -2.8442179 -5.4313981 -306.37772 0 660700 -306.37773 -306.37773 1.4327332 1.373647 1.621868 1.3026846 -306.37773 0 660800 -306.37773 -306.37773 -0.039530759 -0.11788941 0.0015901593 -0.0022930263 -306.37773 0 660900 -306.37773 -306.37773 -0.019832349 -0.00651395 -0.034214346 -0.01876875 -306.37773 0 661000 -306.37773 -306.37773 -0.00014668973 -0.00087278629 0.00045614054 -2.3423423e-05 -306.37773 0 661030 -306.37773 -306.37773 -3.4859432e-05 -0.00015354805 1.6939434e-05 3.2030317e-05 -306.37773 0 Loop time of 0.46519 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.377482733 -306.377734405 -306.377734405 Force two-norm initial, final = 0.263416 8.1736e-07 Force max component initial, final = 0.258431 1.81885e-07 Final line search alpha, max atom move = 1 1.81885e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3896 | 0.3896 | 0.3896 | 0.0 | 83.75 Neigh | 0.023229 | 0.023229 | 0.023229 | 0.0 | 4.99 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 2.89 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03839 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 661030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661030 -306.37293 -306.37293 -1.7718192 -155.93925 38.102451 112.52134 -306.37293 0 661100 -306.3731 -306.3731 -0.14539437 -1.6139901 1.167512 0.010295018 -306.3731 0 661200 -306.37311 -306.37311 -0.35056366 -0.19742667 -0.44876322 -0.4055011 -306.37311 0 661300 -306.37311 -306.37311 -0.36166576 -0.31921849 -0.51873969 -0.24703911 -306.37311 0 661400 -306.37311 -306.37311 -0.10789271 -0.17197299 -0.12071812 -0.030987025 -306.37311 0 661500 -306.37311 -306.37311 -0.0006608266 -0.0022502294 -0.0023708109 0.0026385605 -306.37311 0 661600 -306.37311 -306.37311 -0.00020674142 -9.1868723e-05 -0.00031700685 -0.00021134869 -306.37311 0 661700 -306.37311 -306.37311 -2.2584887e-05 -2.3850738e-05 -2.5024907e-05 -1.8879015e-05 -306.37311 0 661800 -306.37311 -306.37311 -1.1652064e-07 -1.0529256e-07 -1.3223011e-07 -1.1203925e-07 -306.37311 0 661817 -306.37311 -306.37311 1.2199011e-08 1.0396915e-08 1.4929445e-08 1.1270673e-08 -306.37311 0 Loop time of 0.666063 on 1 procs for 787 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.372925545 -306.37310914 -306.37310914 Force two-norm initial, final = 0.236405 3.16266e-11 Force max component initial, final = 0.184697 1.76813e-11 Final line search alpha, max atom move = 1 1.76813e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57303 | 0.57303 | 0.57303 | 0.0 | 86.03 Neigh | 0.016378 | 0.016378 | 0.016378 | 0.0 | 2.46 Comm | 0.019813 | 0.019813 | 0.019813 | 0.0 | 2.97 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.11 Other | | 0.05598 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 661817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661817 -306.37243 -306.37243 -67.902269 -259.13168 47.532258 7.8926197 -306.37243 0 661900 -306.37286 -306.37286 2.2242824 0.93609025 0.72750396 5.0092529 -306.37286 0 662000 -306.37286 -306.37286 0.25929233 0.35378978 0.056082257 0.36800496 -306.37286 0 662100 -306.37286 -306.37286 -0.010480484 0.26903121 -0.26139092 -0.039081748 -306.37286 0 662200 -306.37286 -306.37286 -0.0066730701 0.11081464 -0.022150548 -0.10868331 -306.37286 0 662300 -306.37286 -306.37286 -0.054121577 -0.050742449 -0.058033676 -0.053588606 -306.37286 0 662400 -306.37286 -306.37286 0.00041369228 -0.00037281883 0.00081457936 0.00079931632 -306.37286 0 662500 -306.37286 -306.37286 -4.6220309e-06 -4.1210811e-06 -4.7380323e-06 -5.0069792e-06 -306.37286 0 662569 -306.37286 -306.37286 -2.5100634e-08 -1.2442899e-08 -2.4439303e-08 -3.8419699e-08 -306.37286 0 Loop time of 0.644467 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.372426483 -306.372860696 -306.372860696 Force two-norm initial, final = 0.320374 2.96521e-10 Force max component initial, final = 0.306917 5.51113e-11 Final line search alpha, max atom move = 1 5.51113e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56298 | 0.56298 | 0.56298 | 0.0 | 87.36 Neigh | 0.0066884 | 0.0066884 | 0.0066884 | 0.0 | 1.04 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 2.75 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.10 Other | | 0.05632 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 662569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662569 -306.37655 -306.37655 -114.40294 -311.41445 58.250401 -90.044767 -306.37655 0 662600 -306.37741 -306.37741 -9.2633793 5.3410343 -16.855119 -16.276053 -306.37741 0 662700 -306.37746 -306.37746 0.54384689 0.59923861 0.46453469 0.56776737 -306.37746 0 662800 -306.37746 -306.37746 1.5602346 0.90521433 2.1657439 1.6097455 -306.37746 0 662900 -306.37746 -306.37746 0.093562601 0.088513293 0.071534181 0.12064033 -306.37746 0 663000 -306.37746 -306.37746 -7.3462556e-05 -8.9934043e-05 -0.00010306506 -2.7388565e-05 -306.37746 0 663100 -306.37746 -306.37746 -9.0995063e-08 -5.2152133e-08 2.1904774e-07 -4.398808e-07 -306.37746 0 663178 -306.37746 -306.37746 7.9011071e-09 1.2415375e-08 -4.1604562e-09 1.5448403e-08 -306.37746 0 Loop time of 0.525197 on 1 procs for 609 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.376553053 -306.377460186 -306.377460186 Force two-norm initial, final = 0.401605 5.73762e-11 Force max component initial, final = 0.368794 1.82919e-11 Final line search alpha, max atom move = 1 1.82919e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45871 | 0.45871 | 0.45871 | 0.0 | 87.34 Neigh | 0.0047996 | 0.0047996 | 0.0047996 | 0.0 | 0.91 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 2.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04607 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 12 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 : 663178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663178 -306.3862 -306.3862 -137.01464 -305.21876 68.832939 -174.6581 -306.3862 0 663200 -306.38748 -306.38748 -5.5820655 -24.287364 -17.306795 24.847962 -306.38748 0 663300 -306.38765 -306.38765 -0.52903493 0.27119854 -1.5225362 -0.33576714 -306.38765 0 663400 -306.38765 -306.38765 -0.93799259 -0.32329827 -2.1951241 -0.29555542 -306.38765 0 663500 -306.38765 -306.38765 -0.54648791 -0.43523286 -0.77534738 -0.42888348 -306.38765 0 663600 -306.38765 -306.38765 0.045809753 0.16693064 0.025035431 -0.054536809 -306.38765 0 663700 -306.38765 -306.38765 0.21325207 0.12143522 0.069931203 0.4483898 -306.38765 0 663800 -306.38765 -306.38765 0.022931049 0.041043568 0.1005678 -0.072818225 -306.38765 0 663900 -306.38765 -306.38765 0.015451659 0.015118874 0.017236399 0.013999705 -306.38765 0 664000 -306.38765 -306.38765 0.00013551502 -0.00011639267 0.00061995489 -9.7017162e-05 -306.38765 0 664100 -306.38765 -306.38765 2.5628902e-05 5.6966563e-05 8.9101371e-07 1.9029129e-05 -306.38765 0 664200 -306.38765 -306.38765 1.8972638e-06 3.319515e-06 1.3255693e-06 1.0467072e-06 -306.38765 0 664267 -306.38765 -306.38765 2.479541e-07 3.1963034e-07 2.4814665e-07 1.7608533e-07 -306.38765 0 Loop time of 0.935732 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.386201287 -306.387653469 -306.387653469 Force two-norm initial, final = 0.438863 5.23103e-10 Force max component initial, final = 0.361375 3.78465e-10 Final line search alpha, max atom move = 1 3.78465e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80498 | 0.80498 | 0.80498 | 0.0 | 86.03 Neigh | 0.020626 | 0.020626 | 0.020626 | 0.0 | 2.20 Comm | 0.02737 | 0.02737 | 0.02737 | 0.0 | 2.93 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.10 Other | | 0.08164 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664267 -306.40192 -306.40192 -134.6509 -246.81084 79.675229 -236.81709 -306.40192 0 664300 -306.40356 -306.40356 -33.554731 -44.802527 14.274961 -70.136626 -306.40356 0 664400 -306.40377 -306.40377 -1.739742 1.6761657 -6.2448998 -0.65049203 -306.40377 0 664500 -306.40378 -306.40378 0.41251901 0.21876705 0.65955353 0.35923645 -306.40378 0 664600 -306.40378 -306.40378 0.36777249 0.55512898 0.1418803 0.4063082 -306.40378 0 664700 -306.40378 -306.40378 0.13000398 0.088063651 0.1983723 0.10357598 -306.40378 0 664800 -306.40378 -306.40378 0.2147891 0.24926689 0.15819911 0.23690131 -306.40378 0 664900 -306.40378 -306.40378 0.0099298741 0.017442179 0.0039661892 0.0083812544 -306.40378 0 664934 -306.40378 -306.40378 0.01112183 0.0089317688 0.02647784 -0.0020441196 -306.40378 0 Loop time of 0.547866 on 1 procs for 667 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 = -306.401923644 -306.40378313 -306.40378313 Force two-norm initial, final = 0.432598 6.61895e-05 Force max component initial, final = 0.292133 3.13195e-05 Final line search alpha, max atom move = 1 3.13195e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4662 | 0.4662 | 0.4662 | 0.0 | 85.09 Neigh | 0.018238 | 0.018238 | 0.018238 | 0.0 | 3.33 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 2.92 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.04668 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 664934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664934 -306.4227 -306.4227 -107.8572 -154.14554 94.277107 -263.70317 -306.4227 0 665000 -306.42449 -306.42449 -4.4631906 -3.6877246 1.4741544 -11.176002 -306.42449 0 665100 -306.42458 -306.42458 -0.28374652 -0.66978114 -0.21334005 0.031881649 -306.42458 0 665200 -306.42458 -306.42458 0.12067862 0.068047662 0.14261113 0.15137706 -306.42458 0 665300 -306.42458 -306.42458 -0.029355231 0.00032668447 0.067720894 -0.15611327 -306.42458 0 665400 -306.42458 -306.42458 0.00021758074 0.0030938178 -0.00036359745 -0.0020774781 -306.42458 0 665500 -306.42458 -306.42458 9.0132395e-05 9.2751921e-05 0.00010403999 7.3605276e-05 -306.42458 0 665600 -306.42458 -306.42458 1.502959e-08 -2.2482765e-07 -5.5601435e-08 3.2551786e-07 -306.42458 0 665700 -306.42458 -306.42458 4.1038152e-09 1.8474335e-08 -3.550116e-08 2.933827e-08 -306.42458 0 665744 -306.42458 -306.42458 4.8782789e-09 3.280544e-09 4.8240348e-09 6.530258e-09 -306.42458 0 Loop time of 0.717269 on 1 procs for 810 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.422704643 -306.424584919 -306.424584919 Force two-norm initial, final = 0.395388 1.22258e-11 Force max component initial, final = 0.312023 7.72821e-12 Final line search alpha, max atom move = 1 7.72821e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60107 | 0.60107 | 0.60107 | 0.0 | 83.80 Neigh | 0.029973 | 0.029973 | 0.029973 | 0.0 | 4.18 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 3.06 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.10 Other | | 0.06336 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 665744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665744 -306.44525 -306.44525 -61.43897 -47.355896 106.21995 -243.18096 -306.44525 0 665800 -306.44648 -306.44648 10.381648 7.4250476 23.539281 0.18061645 -306.44648 0 665900 -306.44663 -306.44663 -2.0232121 -2.2213228 -2.0152662 -1.8330474 -306.44663 0 666000 -306.44664 -306.44664 -0.57225978 -0.37653337 -0.47759684 -0.86264912 -306.44664 0 666100 -306.44664 -306.44664 -3.1966482 -3.201943 -4.1491463 -2.2388554 -306.44664 0 666200 -306.44664 -306.44664 -0.27528814 -0.47501205 0.045035651 -0.39588802 -306.44664 0 666291 -306.44664 -306.44664 0.066421714 0.029324313 0.10265867 0.067282153 -306.44664 0 Loop time of 0.488442 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.44524684 -306.44663629 -306.44663629 Force two-norm initial, final = 0.332927 0.00018623 Force max component initial, final = 0.287652 0.000121372 Final line search alpha, max atom move = 1 0.000121372 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40385 | 0.40385 | 0.40385 | 0.0 | 82.68 Neigh | 0.027249 | 0.027249 | 0.027249 | 0.0 | 5.58 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 3.03 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.04197 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 666291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666291 -306.46451 -306.46451 -7.1810201 39.54075 110.91614 -171.99995 -306.46451 0 666300 -306.46488 -306.46488 7.2006918 -31.183039 63.067761 -10.282647 -306.46488 0 666400 -306.46511 -306.46511 -1.2190894 -3.2768061 -1.2465169 0.86605474 -306.46511 0 666500 -306.46512 -306.46512 0.031691015 -0.2133613 0.58677452 -0.27834018 -306.46512 0 666600 -306.46512 -306.46512 0.072088557 -0.017516175 0.050566902 0.18321494 -306.46512 0 666700 -306.46512 -306.46512 0.015108583 0.076593028 0.045988446 -0.077255724 -306.46512 0 666800 -306.46512 -306.46512 -0.00106272 0.0020294433 0.0097688718 -0.014986475 -306.46512 0 666900 -306.46512 -306.46512 0.0014262629 0.0020963366 0.00095223357 0.0012302184 -306.46512 0 667000 -306.46512 -306.46512 -3.5111351e-05 -0.00055270274 -0.00037262713 0.00081999581 -306.46512 0 667048 -306.46512 -306.46512 -3.3401393e-06 -3.4450669e-06 -2.6442496e-06 -3.9311014e-06 -306.46512 0 Loop time of 0.658495 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.46450687 -306.465119947 -306.465119947 Force two-norm initial, final = 0.253939 1.39439e-08 Force max component initial, final = 0.203407 4.65023e-09 Final line search alpha, max atom move = 1 4.65023e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5557 | 0.5557 | 0.5557 | 0.0 | 84.39 Neigh | 0.024156 | 0.024156 | 0.024156 | 0.0 | 3.67 Comm | 0.019585 | 0.019585 | 0.019585 | 0.0 | 2.97 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.11 Other | | 0.05817 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 667048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667048 -306.47505 -306.47505 44.455322 83.955336 108.15375 -58.743125 -306.47505 0 667100 -306.47512 -306.47512 2.8933342 0.046009756 4.3912351 4.2427577 -306.47512 0 667200 -306.47513 -306.47513 0.18716947 0.038019047 -0.56677811 1.0902675 -306.47513 0 667300 -306.47513 -306.47513 0.12479675 -0.28069596 0.071823461 0.58326276 -306.47513 0 667400 -306.47513 -306.47513 0.0014228091 0.0012312373 0.0014333401 0.0016038497 -306.47513 0 667500 -306.47513 -306.47513 -3.0467126e-06 -2.2583126e-06 -2.7034598e-06 -4.1783653e-06 -306.47513 0 667600 -306.47513 -306.47513 8.7818746e-08 1.7456031e-07 2.0884751e-08 6.8011173e-08 -306.47513 0 667654 -306.47513 -306.47513 2.6672355e-08 2.6839271e-08 3.1218091e-08 2.1959702e-08 -306.47513 0 Loop time of 0.515866 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475052352 -306.475128373 -306.475128373 Force two-norm initial, final = 0.177113 5.55737e-11 Force max component initial, final = 0.127889 3.69112e-11 Final line search alpha, max atom move = 1 3.69112e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44626 | 0.44626 | 0.44626 | 0.0 | 86.51 Neigh | 0.0071375 | 0.0071375 | 0.0071375 | 0.0 | 1.38 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 2.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.10 Other | | 0.04697 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 667654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667654 -306.4735 -306.4735 93.68409 101.96643 100.81921 78.266629 -306.4735 0 667700 -306.47375 -306.47375 -5.1135737 -7.2089853 -7.021078 -1.1106577 -306.47375 0 667800 -306.47377 -306.47377 0.17463064 -0.49439693 0.75703266 0.26125619 -306.47377 0 667900 -306.47377 -306.47377 0.14392829 0.14567467 0.17031004 0.11580017 -306.47377 0 668000 -306.47377 -306.47377 0.00020085656 -0.00072180445 0.00052811003 0.00079626409 -306.47377 0 668044 -306.47377 -306.47377 0.0018913403 0.0040311471 -0.00020177504 0.0018446488 -306.47377 0 Loop time of 0.344975 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.473504027 -306.473770095 -306.473770095 Force two-norm initial, final = 0.199892 6.3553e-06 Force max component initial, final = 0.120576 4.76749e-06 Final line search alpha, max atom move = 1 4.76749e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28085 | 0.28085 | 0.28085 | 0.0 | 81.41 Neigh | 0.023473 | 0.023473 | 0.023473 | 0.0 | 6.80 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 3.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.10 Other | | 0.0293 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 668044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668044 -306.46024 -306.46024 132.54099 99.7895 89.771837 208.06162 -306.46024 0 668100 -306.46142 -306.46142 -33.537743 -73.458706 -18.690075 -8.4644494 -306.46142 0 668200 -306.46147 -306.46147 0.36705972 0.37306186 0.39056468 0.33755262 -306.46147 0 668300 -306.46147 -306.46147 0.14394489 0.14200835 0.13920041 0.1506259 -306.46147 0 668400 -306.46147 -306.46147 -1.845804e-05 0.00016487091 -0.00022336278 3.1177471e-06 -306.46147 0 668448 -306.46147 -306.46147 -8.9152611e-06 0.0016657849 0.00075709735 -0.0024496281 -306.46147 0 Loop time of 0.377427 on 1 procs for 404 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.460237027 -306.461468047 -306.461468047 Force two-norm initial, final = 0.312125 3.63259e-06 Force max component initial, final = 0.246075 2.89716e-06 Final line search alpha, max atom move = 1 2.89716e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31226 | 0.31226 | 0.31226 | 0.0 | 82.73 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 5.06 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 3.02 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.10 Other | | 0.03422 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 45 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 : 668448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668448 -306.43886 -306.43886 153.57779 83.590555 74.328697 302.81413 -306.43886 0 668500 -306.44124 -306.44124 -6.8720462 -4.115638 -12.792469 -3.708032 -306.44124 0 668600 -306.44133 -306.44133 -0.87971631 -4.0186328 3.3760975 -1.9966136 -306.44133 0 668700 -306.44133 -306.44133 0.56821231 0.52189507 0.71622196 0.46651991 -306.44133 0 668800 -306.44133 -306.44133 -0.0065762997 -0.0071564736 -0.0057947655 -0.0067776601 -306.44133 0 668900 -306.44133 -306.44133 6.1993859e-06 3.6920804e-06 1.0628104e-05 4.2779736e-06 -306.44133 0 669000 -306.44133 -306.44133 -1.4254376e-08 -2.5722019e-07 1.4001633e-07 7.4440729e-08 -306.44133 0 669044 -306.44133 -306.44133 1.0582303e-08 1.3654831e-08 9.6757971e-09 8.4162806e-09 -306.44133 0 Loop time of 0.537973 on 1 procs for 596 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.438856672 -306.441327996 -306.441327996 Force two-norm initial, final = 0.41226 3.14173e-11 Force max component initial, final = 0.358235 1.61607e-11 Final line search alpha, max atom move = 1 1.61607e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43236 | 0.43236 | 0.43236 | 0.0 | 80.37 Neigh | 0.041249 | 0.041249 | 0.041249 | 0.0 | 7.67 Comm | 0.017447 | 0.017447 | 0.017447 | 0.0 | 3.24 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.10 Other | | 0.04625 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 98 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669044 -306.41399 -306.41399 154.87861 60.095577 53.825503 350.71474 -306.41399 0 669100 -306.41728 -306.41728 14.402416 9.190052 -15.515071 49.532268 -306.41728 0 669200 -306.41737 -306.41737 -1.7539533 -5.2731066 1.3739168 -1.3626702 -306.41737 0 669300 -306.41737 -306.41737 -0.4741753 -0.64615935 -0.43363002 -0.34273653 -306.41737 0 669400 -306.41737 -306.41737 1.2710595 1.9689331 1.2338712 0.61037419 -306.41737 0 669493 -306.41737 -306.41737 0.025898947 0.030464122 0.025762701 0.021470017 -306.41737 0 Loop time of 0.445862 on 1 procs for 449 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 = -306.413992666 -306.417370541 -306.417370541 Force two-norm initial, final = 0.464923 6.38159e-05 Force max component initial, final = 0.415039 3.60677e-05 Final line search alpha, max atom move = 1 3.60677e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34968 | 0.34968 | 0.34968 | 0.0 | 78.43 Neigh | 0.042785 | 0.042785 | 0.042785 | 0.0 | 9.60 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 3.25 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.10 Other | | 0.03838 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 669493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669493 -306.38933 -306.38933 141.63951 36.029818 29.772478 359.11622 -306.38933 0 669500 -306.39193 -306.39193 -22.937007 -7.4228021 -6.4076673 -54.980551 -306.39193 0 669600 -306.39297 -306.39297 1.7601875 1.9827492 -0.59585065 3.8936639 -306.39297 0 669700 -306.39302 -306.39302 3.2509449 1.3348379 5.0626495 3.3553475 -306.39302 0 669800 -306.39302 -306.39302 0.32418705 0.53048825 0.14019342 0.30187948 -306.39302 0 669900 -306.39302 -306.39302 -0.01552436 -0.028221724 -0.01607494 -0.0022764173 -306.39302 0 670000 -306.39302 -306.39302 -0.031936506 -0.031096273 -0.03377993 -0.030933316 -306.39302 0 670100 -306.39302 -306.39302 2.5883526e-06 5.556071e-05 -5.4317972e-05 6.5223201e-06 -306.39302 0 670200 -306.39302 -306.39302 8.8401734e-09 -7.0664785e-08 -1.8404184e-09 9.9025724e-08 -306.39302 0 670300 -306.39302 -306.39302 2.3995763e-09 3.2221326e-09 -2.0418235e-08 2.4394831e-08 -306.39302 0 670337 -306.39302 -306.39302 6.7876791e-09 4.2516358e-09 3.0991154e-09 1.3012286e-08 -306.39302 0 Loop time of 0.744832 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 = -306.389326578 -306.393018976 -306.393018976 Force two-norm initial, final = 0.473443 1.6689e-11 Force max component initial, final = 0.425125 1.54022e-11 Final line search alpha, max atom move = 1 1.54022e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61984 | 0.61984 | 0.61984 | 0.0 | 83.22 Neigh | 0.03634 | 0.03634 | 0.03634 | 0.0 | 4.88 Comm | 0.022612 | 0.022612 | 0.022612 | 0.0 | 3.04 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.10 Other | | 0.06512 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 670337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670337 -306.36703 -306.36703 125.27827 21.267913 7.1838499 347.38306 -306.36703 0 670400 -306.37051 -306.37051 -20.112377 -24.76955 -15.087161 -20.480421 -306.37051 0 670500 -306.37057 -306.37057 0.40680271 0.41825931 0.1346325 0.66751631 -306.37057 0 670600 -306.37057 -306.37057 0.20289479 0.21615844 0.20686264 0.18566328 -306.37057 0 670700 -306.37057 -306.37057 0.0064380075 0.016799375 0.015980213 -0.013465565 -306.37057 0 670800 -306.37057 -306.37057 1.2583058e-05 5.134028e-05 1.4873964e-05 -2.8465071e-05 -306.37057 0 670900 -306.37057 -306.37057 2.5728504e-07 -5.343338e-09 1.2819488e-06 -5.0475032e-07 -306.37057 0 670994 -306.37057 -306.37057 1.6890546e-09 1.1799538e-09 1.3863009e-09 2.5009091e-09 -306.37057 0 Loop time of 0.582477 on 1 procs for 657 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.367025687 -306.370569591 -306.370569591 Force two-norm initial, final = 0.458987 4.76841e-12 Force max component initial, final = 0.411366 2.96119e-12 Final line search alpha, max atom move = 1 2.96119e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48941 | 0.48941 | 0.48941 | 0.0 | 84.02 Neigh | 0.022878 | 0.022878 | 0.022878 | 0.0 | 3.93 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 2.98 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.10 Other | | 0.05215 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 670994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670994 -306.34805 -306.34805 121.34576 38.484197 -10.932285 336.48536 -306.34805 0 671000 -306.35036 -306.35036 5.5663963 -17.161001 -75.322515 109.1827 -306.35036 0 671100 -306.35124 -306.35124 2.4683592 1.6078285 10.474688 -4.6774387 -306.35124 0 671200 -306.35125 -306.35125 -0.065700932 -0.13811127 0.042684824 -0.10167635 -306.35125 0 671300 -306.35125 -306.35125 0.019670996 0.015340922 0.00097769352 0.042694372 -306.35125 0 671400 -306.35125 -306.35125 -0.00012702277 -0.00015660561 -0.001000366 0.00077590333 -306.35125 0 671500 -306.35125 -306.35125 -2.4542829e-06 1.0600415e-05 -6.8659309e-06 -1.1097332e-05 -306.35125 0 671600 -306.35125 -306.35125 3.7304885e-07 -3.5741955e-09 5.6698119e-07 5.5573956e-07 -306.35125 0 671700 -306.35125 -306.35125 -7.4068967e-10 6.7780555e-10 -4.1882659e-10 -2.481048e-09 -306.35125 0 671793 -306.35125 -306.35125 -1.0304958e-09 1.6716197e-09 -1.8479297e-09 -2.9151773e-09 -306.35125 0 Loop time of 0.670475 on 1 procs for 799 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.348050566 -306.351249979 -306.351249979 Force two-norm initial, final = 0.44604 7.06725e-12 Force max component initial, final = 0.398574 3.45275e-12 Final line search alpha, max atom move = 1 3.45275e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56476 | 0.56476 | 0.56476 | 0.0 | 84.23 Neigh | 0.026718 | 0.026718 | 0.026718 | 0.0 | 3.98 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 2.98 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.11 Other | | 0.05817 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 671793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671793 -306.3407 -306.3407 103.4834 52.301352 4.8662754 253.28258 -306.3407 0 671800 -306.34109 -306.34109 -31.286691 -34.33926 -42.671921 -16.848891 -306.34109 0 671900 -306.34138 -306.34138 0.30635918 0.18679344 -0.25801708 0.99030117 -306.34138 0 672000 -306.34139 -306.34139 0.79916158 0.51983954 1.1501789 0.7274663 -306.34139 0 672100 -306.34139 -306.34139 0.27899247 0.50335844 0.063980839 0.26963813 -306.34139 0 672200 -306.34139 -306.34139 0.11632917 -0.21991216 0.3649587 0.20394097 -306.34139 0 672300 -306.34139 -306.34139 0.23355465 0.17038504 0.23022026 0.30005865 -306.34139 0 672400 -306.34139 -306.34139 0.01854967 0.017972091 0.00089436507 0.036782553 -306.34139 0 672500 -306.34139 -306.34139 0.00043228147 -0.0033242486 0.0024513418 0.0021697512 -306.34139 0 672600 -306.34139 -306.34139 -0.00010796037 -7.0151857e-06 -0.00029266272 -2.4203215e-05 -306.34139 0 672700 -306.34139 -306.34139 -2.1028377e-08 -1.8486796e-08 2.534787e-07 -2.9807703e-07 -306.34139 0 672800 -306.34139 -306.34139 1.225114e-08 1.1914816e-08 2.1753721e-08 3.0848839e-09 -306.34139 0 672813 -306.34139 -306.34139 -2.6975934e-09 -6.9145375e-09 -8.3814989e-10 -3.4009291e-10 -306.34139 0 Loop time of 0.876955 on 1 procs for 1020 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.340697751 -306.341389521 -306.341389521 Force two-norm initial, final = 0.314278 1.15356e-11 Force max component initial, final = 0.300099 8.19431e-12 Final line search alpha, max atom move = 1 8.19431e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74276 | 0.74276 | 0.74276 | 0.0 | 84.70 Neigh | 0.0283 | 0.0283 | 0.0283 | 0.0 | 3.23 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 2.94 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.07899 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 672813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672813 -306.32451 -306.32451 142.74385 90.856389 2.8502217 334.52494 -306.32451 0 672900 -306.32729 -306.32729 -22.08425 -37.874347 5.4759125 -33.854317 -306.32729 0 673000 -306.32737 -306.32737 0.097013619 -0.13060132 0.15817682 0.26346535 -306.32737 0 673100 -306.32737 -306.32737 -0.35542011 -0.87514594 0.16630254 -0.35741695 -306.32737 0 673200 -306.32737 -306.32737 0.001502573 -0.10501901 0.029573149 0.079953576 -306.32737 0 673300 -306.32737 -306.32737 0.0014729671 0.0014096954 0.0012438628 0.0017653432 -306.32737 0 673400 -306.32737 -306.32737 7.674377e-05 0.00025854964 -1.6065785e-05 -1.2252543e-05 -306.32737 0 673500 -306.32737 -306.32737 8.5323425e-05 4.5488878e-05 0.00013664172 7.3839674e-05 -306.32737 0 673587 -306.32737 -306.32737 -3.4465298e-08 1.6234418e-08 -4.5072736e-08 -7.4557576e-08 -306.32737 0 Loop time of 0.667208 on 1 procs for 774 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.324511338 -306.327366435 -306.327366435 Force two-norm initial, final = 0.449953 2.3326e-10 Force max component initial, final = 0.396433 8.83519e-11 Final line search alpha, max atom move = 1 8.83519e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55137 | 0.55137 | 0.55137 | 0.0 | 82.64 Neigh | 0.03728 | 0.03728 | 0.03728 | 0.0 | 5.59 Comm | 0.02075 | 0.02075 | 0.02075 | 0.0 | 3.11 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.057 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 673587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673587 -306.3143 -306.3143 147.16004 127.02647 -13.296964 327.7506 -306.3143 0 673600 -306.31622 -306.31622 16.757165 17.290489 11.939537 21.041469 -306.31622 0 673700 -306.31662 -306.31662 12.540139 3.6841202 22.495928 11.44037 -306.31662 0 673800 -306.31663 -306.31663 0.57831149 0.53435396 0.82986686 0.37071364 -306.31663 0 673900 -306.31663 -306.31663 -0.0026619635 -0.0015657585 0.0060665301 -0.012486662 -306.31663 0 674000 -306.31663 -306.31663 0.00034717574 0.00035054057 0.00034284052 0.00034814614 -306.31663 0 674018 -306.31663 -306.31663 3.2581326e-05 -5.2129909e-05 0.00010171993 4.8153959e-05 -306.31663 0 Loop time of 0.374127 on 1 procs for 431 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.314303758 -306.316632914 -306.316632914 Force two-norm initial, final = 0.447854 1.56783e-07 Force max component initial, final = 0.388517 1.20628e-07 Final line search alpha, max atom move = 1 1.20628e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3138 | 0.3138 | 0.3138 | 0.0 | 83.87 Neigh | 0.016309 | 0.016309 | 0.016309 | 0.0 | 4.36 Comm | 0.010936 | 0.010936 | 0.010936 | 0.0 | 2.92 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.10 Other | | 0.03263 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 674018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674018 -306.30686 -306.30686 145.23789 147.42213 -26.299679 314.59123 -306.30686 0 674100 -306.30861 -306.30861 2.6052286 1.3805215 3.7337997 2.7013646 -306.30861 0 674200 -306.30865 -306.30865 -0.13256217 -0.16517689 -0.049012013 -0.18349763 -306.30865 0 674300 -306.30865 -306.30865 0.09151567 0.2715051 -0.14554034 0.14858225 -306.30865 0 674400 -306.30865 -306.30865 0.0006597566 -0.00041042185 0.0027098476 -0.00032015596 -306.30865 0 674500 -306.30865 -306.30865 0.003621422 0.0024882157 0.0032255932 0.0051504571 -306.30865 0 674570 -306.30865 -306.30865 3.8236394e-05 3.8583948e-05 3.993533e-05 3.6189905e-05 -306.30865 0 Loop time of 0.452508 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 = -306.306856569 -306.308652964 -306.308652964 Force two-norm initial, final = 0.436118 1.00166e-07 Force max component initial, final = 0.373024 4.73728e-08 Final line search alpha, max atom move = 1 4.73728e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37647 | 0.37647 | 0.37647 | 0.0 | 83.20 Neigh | 0.024713 | 0.024713 | 0.024713 | 0.0 | 5.46 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 2.95 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.10 Other | | 0.03741 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 674570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674570 -306.30175 -306.30175 135.59963 149.84495 -33.268739 290.22269 -306.30175 0 674600 -306.30289 -306.30289 60.21217 31.510763 87.546343 61.579405 -306.30289 0 674700 -306.30303 -306.30303 -1.0177234 -4.5458355 2.867476 -1.3748107 -306.30303 0 674800 -306.30303 -306.30303 -0.36254308 -0.41540691 -0.2625079 -0.40971443 -306.30303 0 674900 -306.30303 -306.30303 -0.018254067 -0.0077286286 -0.040277243 -0.0067563304 -306.30303 0 674980 -306.30303 -306.30303 3.0750907e-05 -4.5298804e-05 -0.00036527185 0.00050282338 -306.30303 0 Loop time of 0.354012 on 1 procs for 410 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.30175081 -306.303031678 -306.303031678 Force two-norm initial, final = 0.405667 7.99396e-07 Force max component initial, final = 0.344221 5.96369e-07 Final line search alpha, max atom move = 1 5.96369e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29843 | 0.29843 | 0.29843 | 0.0 | 84.30 Neigh | 0.014056 | 0.014056 | 0.014056 | 0.0 | 3.97 Comm | 0.010696 | 0.010696 | 0.010696 | 0.0 | 3.02 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.11 Other | | 0.03038 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674980 -306.29868 -306.29868 113.83203 131.87812 -34.338223 243.9562 -306.29868 0 675000 -306.29935 -306.29935 7.7610213 15.248107 19.970045 -11.935087 -306.29935 0 675100 -306.29946 -306.29946 -8.6309719 -15.078738 -0.61156572 -10.202612 -306.29946 0 675200 -306.29947 -306.29947 -0.03134941 -0.20044818 0.061004573 0.045395372 -306.29947 0 675300 -306.29947 -306.29947 -0.0016644708 -0.016145679 0.017565783 -0.0064135166 -306.29947 0 675400 -306.29947 -306.29947 6.0833399e-06 2.5998608e-05 -1.0649656e-05 2.9010681e-06 -306.29947 0 675489 -306.29947 -306.29947 1.2087504e-08 -1.4405402e-08 2.1205515e-08 2.9462399e-08 -306.29947 0 Loop time of 0.429849 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298679372 -306.299465703 -306.299465703 Force two-norm initial, final = 0.342439 1.18688e-10 Force max component initial, final = 0.289417 3.49521e-11 Final line search alpha, max atom move = 1 3.49521e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36025 | 0.36025 | 0.36025 | 0.0 | 83.81 Neigh | 0.019816 | 0.019816 | 0.019816 | 0.0 | 4.61 Comm | 0.013038 | 0.013038 | 0.013038 | 0.0 | 3.03 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.10 Other | | 0.03624 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 675489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675489 -306.29721 -306.29721 87.067674 106.30407 -31.00305 185.902 -306.29721 0 675500 -306.2975 -306.2975 -29.213861 -73.486687 26.153425 -40.308321 -306.2975 0 675600 -306.2976 -306.2976 0.31149079 0.60564439 0.18641975 0.14240823 -306.2976 0 675700 -306.29761 -306.29761 0.25303139 0.52289059 0.41455458 -0.17835099 -306.29761 0 675800 -306.29761 -306.29761 0.24020478 -0.0079778164 0.35812167 0.37047047 -306.29761 0 675900 -306.29761 -306.29761 0.13497066 0.15026429 0.11346514 0.14118256 -306.29761 0 676000 -306.29761 -306.29761 -1.2752548e-05 -0.00078622413 0.00036756288 0.00038040361 -306.29761 0 676100 -306.29761 -306.29761 -1.5475243e-05 -1.2781403e-05 -1.6673167e-05 -1.6971161e-05 -306.29761 0 676200 -306.29761 -306.29761 1.8641158e-09 -9.6687707e-08 1.2584587e-07 -2.356582e-08 -306.29761 0 676300 -306.29761 -306.29761 3.9018265e-09 3.6648569e-09 3.6449657e-09 4.3956568e-09 -306.29761 0 676310 -306.29761 -306.29761 -6.091286e-09 -5.9750981e-09 -4.5705789e-09 -7.728181e-09 -306.29761 0 Loop time of 0.696958 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297210458 -306.297605826 -306.297605826 Force two-norm initial, final = 0.263182 1.31568e-11 Force max component initial, final = 0.220589 9.17001e-12 Final line search alpha, max atom move = 1 9.17001e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59986 | 0.59986 | 0.59986 | 0.0 | 86.07 Neigh | 0.014235 | 0.014235 | 0.014235 | 0.0 | 2.04 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 2.94 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.11 Other | | 0.06147 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 676310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676310 -306.29666 -306.29666 57.108966 75.264716 -26.740162 122.80235 -306.29666 0 676400 -306.2968 -306.2968 -0.77382609 -2.2763652 -2.3224842 2.2773711 -306.2968 0 676500 -306.2968 -306.2968 -0.0068845859 0.0018388999 -0.0012199942 -0.021272663 -306.2968 0 676600 -306.2968 -306.2968 -0.0045372388 -0.0038512653 -0.0015746277 -0.0081858232 -306.2968 0 676699 -306.2968 -306.2968 -1.5211966e-05 0.00099623455 -0.00047856056 -0.00056330989 -306.2968 0 Loop time of 0.334499 on 1 procs for 389 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296662682 -306.296801587 -306.296801587 Force two-norm initial, final = 0.176534 1.47777e-06 Force max component initial, final = 0.145737 1.18231e-06 Final line search alpha, max atom move = 1 1.18231e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28516 | 0.28516 | 0.28516 | 0.0 | 85.25 Neigh | 0.0097601 | 0.0097601 | 0.0097601 | 0.0 | 2.92 Comm | 0.0096498 | 0.0096498 | 0.0096498 | 0.0 | 2.88 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.10 Other | | 0.02954 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 676699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676699 -306.29645 -306.29645 24.562215 40.002107 -20.370621 54.055159 -306.29645 0 676700 -306.29645 -306.29645 -24.364692 -16.765178 -46.027099 -10.301798 -306.29645 0 676800 -306.29647 -306.29647 -0.24539641 -0.19134315 -0.32909747 -0.2157486 -306.29647 0 676900 -306.29647 -306.29647 -0.13939874 -0.31251716 0.27843032 -0.38410938 -306.29647 0 677000 -306.29647 -306.29647 -0.18974967 0.031946031 -0.36515912 -0.23603593 -306.29647 0 677100 -306.29647 -306.29647 0.0030218992 -0.0074192415 0.05437858 -0.037893641 -306.29647 0 677200 -306.29647 -306.29647 1.9863816e-05 8.6649329e-05 8.8575066e-05 -0.00011563295 -306.29647 0 677300 -306.29647 -306.29647 6.9678632e-05 0.00012848256 2.043338e-05 6.0119962e-05 -306.29647 0 677389 -306.29647 -306.29647 -4.7742004e-08 8.9814057e-07 4.4694995e-08 -1.0860616e-06 -306.29647 0 Loop time of 0.582732 on 1 procs for 690 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296449464 -306.29646976 -306.29646976 Force two-norm initial, final = 0.0839074 5.11974e-09 Force max component initial, final = 0.0641567 1.40029e-09 Final line search alpha, max atom move = 1 1.40029e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50842 | 0.50842 | 0.50842 | 0.0 | 87.25 Neigh | 0.0050406 | 0.0050406 | 0.0050406 | 0.0 | 0.87 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.81 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.11 Other | | 0.05215 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677389 -306.29658 -306.29658 -11.703284 0.81548825 -13.726326 -22.199013 -306.29658 0 677400 -306.29663 -306.29663 -6.8787484 -4.2391253 -9.7897069 -6.6074131 -306.29663 0 677500 -306.29663 -306.29663 1.268004 0.86724069 0.93996218 1.9968092 -306.29663 0 677600 -306.29663 -306.29663 0.28718805 -0.32657543 1.0340467 0.15409287 -306.29663 0 677700 -306.29663 -306.29663 0.4235058 0.47918635 0.85268871 -0.061357657 -306.29663 0 677800 -306.29663 -306.29663 0.15111935 0.11522168 0.17899219 0.15914419 -306.29663 0 677900 -306.29663 -306.29663 0.011255617 0.018558076 0.025327079 -0.010118305 -306.29663 0 678000 -306.29663 -306.29663 0.05645512 0.072389757 0.050976685 0.04599892 -306.29663 0 678100 -306.29663 -306.29663 -0.00015847554 0.00095842198 -0.00018638679 -0.0012474618 -306.29663 0 678200 -306.29663 -306.29663 -7.5361597e-05 -2.2948327e-05 -0.00011253403 -9.0602438e-05 -306.29663 0 678300 -306.29663 -306.29663 -2.5270749e-06 -3.278897e-06 -2.2940054e-06 -2.0083222e-06 -306.29663 0 678400 -306.29663 -306.29663 3.2352641e-09 6.6107239e-09 8.2362421e-09 -5.1411736e-09 -306.29663 0 678408 -306.29663 -306.29663 -1.9656984e-08 -1.5389139e-07 3.1771894e-08 6.3148541e-08 -306.29663 0 Loop time of 0.848951 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296578896 -306.296631223 -306.296631223 Force two-norm initial, final = 0.0408318 2.05658e-10 Force max component initial, final = 0.0263484 1.8265e-10 Final line search alpha, max atom move = 1 1.8265e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74323 | 0.74323 | 0.74323 | 0.0 | 87.55 Neigh | 0.0054162 | 0.0054162 | 0.0054162 | 0.0 | 0.64 Comm | 0.024382 | 0.024382 | 0.024382 | 0.0 | 2.87 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07484 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 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 : 678408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678408 -306.29763 -306.29763 -53.123257 -43.037707 -8.7953683 -107.53669 -306.29763 0 678500 -306.2979 -306.2979 7.2143422 3.8318092 10.389858 7.4213593 -306.2979 0 678600 -306.2979 -306.2979 -0.044366671 0.33986595 -0.73852221 0.26555625 -306.2979 0 678700 -306.2979 -306.2979 0.0027130218 0.0038503694 0.00049245415 0.0037962418 -306.2979 0 678800 -306.2979 -306.2979 -0.00031326302 -0.00025768641 -0.00041220891 -0.00026989374 -306.2979 0 678900 -306.2979 -306.2979 2.7897859e-06 3.0086835e-06 2.6075481e-06 2.7531262e-06 -306.2979 0 678991 -306.2979 -306.2979 6.3974562e-09 6.5378987e-09 6.3735122e-09 6.2809578e-09 -306.2979 0 Loop time of 0.542479 on 1 procs for 583 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297633307 -306.297903353 -306.297903353 Force two-norm initial, final = 0.147798 1.51812e-11 Force max component initial, final = 0.127634 7.75917e-12 Final line search alpha, max atom move = 1 7.75917e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46078 | 0.46078 | 0.46078 | 0.0 | 84.94 Neigh | 0.015764 | 0.015764 | 0.015764 | 0.0 | 2.91 Comm | 0.016294 | 0.016294 | 0.016294 | 0.0 | 3.00 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.10 Other | | 0.04899 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 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 : 678991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678991 -306.30027 -306.30027 -98.373625 -90.135264 -4.9847676 -200.00084 -306.30027 0 679000 -306.30078 -306.30078 132.92762 78.453939 198.64681 121.68212 -306.30078 0 679100 -306.30099 -306.30099 -0.42654112 -5.0734866 1.4656339 2.3282293 -306.30099 0 679200 -306.30099 -306.30099 -0.4661343 -0.57303201 -0.47624138 -0.34912951 -306.30099 0 679300 -306.30099 -306.30099 0.0049577611 0.026674636 -0.00055657528 -0.011244777 -306.30099 0 679400 -306.30099 -306.30099 0.001899667 0.0024127582 0.0019849792 0.0013012637 -306.30099 0 679424 -306.30099 -306.30099 0.0051221346 0.0026064263 0.007578483 0.0051814944 -306.30099 0 Loop time of 0.404959 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300274672 -306.300990858 -306.300990858 Force two-norm initial, final = 0.272694 1.13442e-05 Force max component initial, final = 0.237352 8.99141e-06 Final line search alpha, max atom move = 1 8.99141e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34172 | 0.34172 | 0.34172 | 0.0 | 84.38 Neigh | 0.014787 | 0.014787 | 0.014787 | 0.0 | 3.65 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 2.94 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.10 Other | | 0.03606 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679424 -306.3052 -306.3052 -140.85077 -129.76309 -3.0671327 -289.7221 -306.3052 0 679500 -306.30653 -306.30653 7.9262859 0.095119675 15.32041 8.363328 -306.30653 0 679600 -306.30658 -306.30658 0.89062637 -0.80859904 1.568289 1.9121892 -306.30658 0 679700 -306.30658 -306.30658 0.58112789 0.27121301 1.656943 -0.18477237 -306.30658 0 679800 -306.30658 -306.30658 -0.012275618 0.033530766 -0.053269473 -0.017088148 -306.30658 0 679900 -306.30658 -306.30658 -0.008024133 0.032487199 -0.046503762 -0.010055836 -306.30658 0 680000 -306.30658 -306.30658 -0.0015413653 -0.0017667781 -0.0011468099 -0.0017105079 -306.30658 0 680089 -306.30658 -306.30658 2.1984181e-06 3.1259496e-05 -2.0191106e-05 -4.4731353e-06 -306.30658 0 Loop time of 0.596568 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 = -306.305198439 -306.306581 -306.306581 Force two-norm initial, final = 0.391965 7.52319e-08 Force max component initial, final = 0.343763 3.70837e-08 Final line search alpha, max atom move = 1 3.70837e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50099 | 0.50099 | 0.50099 | 0.0 | 83.98 Neigh | 0.025147 | 0.025147 | 0.025147 | 0.0 | 4.22 Comm | 0.018421 | 0.018421 | 0.018421 | 0.0 | 3.09 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.0513 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 680089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680089 -306.31358 -306.31358 -175.65385 -151.67023 -4.8470224 -370.4443 -306.31358 0 680100 -306.31527 -306.31527 -44.434197 -88.059158 -4.3316849 -40.911747 -306.31527 0 680200 -306.31581 -306.31581 11.116409 2.7538348 21.885297 8.7100941 -306.31581 0 680300 -306.31581 -306.31581 -0.52310679 -0.34287762 -0.75151683 -0.47492591 -306.31581 0 680400 -306.31581 -306.31581 -0.23242879 -0.30654847 -0.20874459 -0.18199332 -306.31581 0 680500 -306.31581 -306.31581 -0.0011468996 0.089960033 -0.11707198 0.023671247 -306.31581 0 680600 -306.31581 -306.31581 -0.0002001835 -0.0031568851 0.0088410533 -0.0062847187 -306.31581 0 680700 -306.31581 -306.31581 9.4688864e-05 0.0002751304 6.0900692e-05 -5.1964502e-05 -306.31581 0 680800 -306.31581 -306.31581 -2.5078556e-05 3.9105014e-05 -4.2863558e-05 -7.1477125e-05 -306.31581 0 680900 -306.31581 -306.31581 8.6868666e-09 4.5420878e-08 2.9290398e-08 -4.8650676e-08 -306.31581 0 681000 -306.31581 -306.31581 -1.209193e-09 1.1530416e-09 -1.4838196e-09 -3.2968011e-09 -306.31581 0 681021 -306.31581 -306.31581 -2.5063123e-09 -2.0560689e-09 -3.1465348e-09 -2.316333e-09 -306.31581 0 Loop time of 0.821445 on 1 procs for 932 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313584362 -306.31581177 -306.31581177 Force two-norm initial, final = 0.493675 6.55801e-12 Force max component initial, final = 0.439422 3.73056e-12 Final line search alpha, max atom move = 1 3.73056e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7077 | 0.7077 | 0.7077 | 0.0 | 86.15 Neigh | 0.016152 | 0.016152 | 0.016152 | 0.0 | 1.97 Comm | 0.023952 | 0.023952 | 0.023952 | 0.0 | 2.92 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.11 Other | | 0.0726 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 681021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681021 -306.32722 -306.32722 -204.27167 -153.44274 -13.034006 -446.33825 -306.32722 0 681100 -306.33035 -306.33035 3.1303042 2.1764649 6.1302945 1.0841532 -306.33035 0 681200 -306.33046 -306.33046 0.0056823282 0.51729426 0.31102509 -0.81127236 -306.33046 0 681300 -306.33046 -306.33046 -0.049844036 -0.036822562 0.03917746 -0.15188701 -306.33046 0 681400 -306.33046 -306.33046 0.00035685937 0.0029675476 0.0027745555 -0.004671525 -306.33046 0 681500 -306.33046 -306.33046 -3.0210966e-05 2.5907798e-07 -6.5762346e-05 -2.512963e-05 -306.33046 0 681600 -306.33046 -306.33046 -1.7709163e-08 2.1173272e-07 -2.9724549e-08 -2.3513566e-07 -306.33046 0 681700 -306.33046 -306.33046 2.0526428e-08 1.7407981e-08 2.5703205e-08 1.8468099e-08 -306.33046 0 681800 -306.33046 -306.33046 5.807058e-09 9.2569996e-09 1.9975041e-09 6.1666704e-09 -306.33046 0 681841 -306.33046 -306.33046 6.3419881e-09 1.0360603e-08 -3.9025524e-09 1.2567913e-08 -306.33046 0 Loop time of 0.72256 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 = -306.32721503 -306.330455927 -306.330455927 Force two-norm initial, final = 0.582508 2.02023e-11 Force max component initial, final = 0.529264 1.49042e-11 Final line search alpha, max atom move = 1 1.49042e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61418 | 0.61418 | 0.61418 | 0.0 | 85.00 Neigh | 0.024274 | 0.024274 | 0.024274 | 0.0 | 3.36 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 2.91 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.09 Other | | 0.06231 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 681841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681841 -306.34842 -306.34842 -228.02576 -136.04578 -28.150208 -519.88129 -306.34842 0 681900 -306.35261 -306.35261 -6.0776719 5.3154639 -20.330272 -3.2182071 -306.35261 0 682000 -306.35282 -306.35282 0.62681761 1.0559341 0.15178748 0.67273123 -306.35282 0 682100 -306.35282 -306.35282 0.29159525 0.30042686 0.28668693 0.28767197 -306.35282 0 682200 -306.35282 -306.35282 3.0322437e-05 0.0012545007 0.00064183685 -0.0018053702 -306.35282 0 682300 -306.35282 -306.35282 3.5896614e-05 4.7597091e-05 2.957922e-05 3.0513533e-05 -306.35282 0 682400 -306.35282 -306.35282 1.2758694e-07 1.2559509e-07 1.2404022e-07 1.3312552e-07 -306.35282 0 682500 -306.35282 -306.35282 -1.0887511e-08 -1.2465713e-08 -5.6524075e-09 -1.4544412e-08 -306.35282 0 682543 -306.35282 -306.35282 -2.1557988e-09 -1.4827152e-09 -2.2466566e-09 -2.7380248e-09 -306.35282 0 Loop time of 0.616561 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.348423607 -306.35281904 -306.35281904 Force two-norm initial, final = 0.664212 7.58441e-12 Force max component initial, final = 0.616219 3.24583e-12 Final line search alpha, max atom move = 1 3.24583e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51403 | 0.51403 | 0.51403 | 0.0 | 83.37 Neigh | 0.032274 | 0.032274 | 0.032274 | 0.0 | 5.23 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 2.94 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.10 Other | | 0.05141 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 682543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682543 -306.37958 -306.37958 -250.00469 -111.47125 -48.863137 -589.67969 -306.37958 0 682600 -306.38492 -306.38492 -7.3003107 -18.682505 -12.59958 9.3811535 -306.38492 0 682700 -306.38516 -306.38516 -6.7784554 -3.9011361 -10.040654 -6.3935762 -306.38516 0 682800 -306.38517 -306.38517 -0.78327426 -0.42766487 -1.2580117 -0.66414618 -306.38517 0 682900 -306.38517 -306.38517 -0.0033756959 -0.00020320606 -0.002539261 -0.0073846207 -306.38517 0 682991 -306.38517 -306.38517 -0.0006968671 -0.00059865279 -0.0016620344 0.00017008589 -306.38517 0 Loop time of 0.410431 on 1 procs for 448 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.379577417 -306.385166319 -306.385166319 Force two-norm initial, final = 0.742949 2.3321e-06 Force max component initial, final = 0.69863 1.96781e-06 Final line search alpha, max atom move = 1 1.96781e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33212 | 0.33212 | 0.33212 | 0.0 | 80.92 Neigh | 0.031766 | 0.031766 | 0.031766 | 0.0 | 7.74 Comm | 0.012884 | 0.012884 | 0.012884 | 0.0 | 3.14 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.10 Other | | 0.03318 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 682991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682991 -306.42194 -306.42194 -271.35882 -100.24487 -70.28786 -643.54373 -306.42194 0 683000 -306.42644 -306.42644 209.12246 -97.234842 522.8013 201.80092 -306.42644 0 683100 -306.42834 -306.42834 4.3058596 4.1684187 4.1449729 4.6041873 -306.42834 0 683200 -306.42844 -306.42844 -0.76462462 -0.60159827 -0.70252472 -0.98975087 -306.42844 0 683300 -306.42844 -306.42844 0.1924027 -0.29716387 0.79450084 0.079871129 -306.42844 0 683400 -306.42844 -306.42844 -0.010880429 -0.0014248554 -0.02077609 -0.010440343 -306.42844 0 683500 -306.42844 -306.42844 -0.00085627301 -9.066761e-05 -0.0026464388 0.00016828733 -306.42844 0 683600 -306.42844 -306.42844 -0.00013988372 0.00039072634 -0.00056883911 -0.00024153838 -306.42844 0 683700 -306.42844 -306.42844 -6.24996e-06 -4.751355e-06 -6.8346063e-06 -7.1639186e-06 -306.42844 0 683800 -306.42844 -306.42844 1.2775143e-07 -5.0702665e-08 1.2555462e-07 3.0840233e-07 -306.42844 0 683900 -306.42844 -306.42844 2.8734385e-10 4.0039654e-10 2.2379914e-10 2.3783587e-10 -306.42844 0 683906 -306.42844 -306.42844 -4.258047e-09 -4.6030441e-09 -1.3842318e-10 -8.0326736e-09 -306.42844 0 Loop time of 0.811231 on 1 procs for 915 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.421944484 -306.428440495 -306.428440495 Force two-norm initial, final = 0.807741 1.10328e-11 Force max component initial, final = 0.762064 9.51425e-12 Final line search alpha, max atom move = 1 9.51425e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68276 | 0.68276 | 0.68276 | 0.0 | 84.16 Neigh | 0.034517 | 0.034517 | 0.034517 | 0.0 | 4.25 Comm | 0.023526 | 0.023526 | 0.023526 | 0.0 | 2.90 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.0695 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683906 -306.47413 -306.47413 -280.24992 -95.574095 -87.227554 -657.9481 -306.47413 0 684000 -306.48063 -306.48063 -3.1444196 6.6786165 2.1112699 -18.223145 -306.48063 0 684100 -306.48074 -306.48074 0.95609244 1.6609298 1.0507165 0.15663107 -306.48074 0 684200 -306.48074 -306.48074 0.43345852 1.4188409 -0.22205741 0.10359204 -306.48074 0 684300 -306.48074 -306.48074 0.70933816 0.89832479 0.69781692 0.53187276 -306.48074 0 684400 -306.48074 -306.48074 -0.15332036 -0.21288855 -0.19574055 -0.051331981 -306.48074 0 684500 -306.48074 -306.48074 -0.11461352 -0.094800613 -0.11195666 -0.13708329 -306.48074 0 684600 -306.48074 -306.48074 -0.024974226 -0.042421295 -0.022781014 -0.0097203673 -306.48074 0 684700 -306.48074 -306.48074 0.013318427 0.011852549 0.015405986 0.012696744 -306.48074 0 684800 -306.48074 -306.48074 6.5489935e-06 -0.00010701294 0.00011360206 1.305786e-05 -306.48074 0 684900 -306.48074 -306.48074 -8.1163371e-07 4.1467555e-06 -7.441442e-06 8.5978535e-07 -306.48074 0 685000 -306.48074 -306.48074 1.2306777e-07 1.3693943e-07 8.5175049e-08 1.4708882e-07 -306.48074 0 685054 -306.48074 -306.48074 -1.940387e-08 -6.8043478e-08 3.3293779e-08 -2.3461912e-08 -306.48074 0 Loop time of 1.06281 on 1 procs for 1148 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.474131017 -306.480740046 -306.480740046 Force two-norm initial, final = 0.82676 9.41406e-11 Force max component initial, final = 0.778719 8.04835e-11 Final line search alpha, max atom move = 1 8.04835e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88668 | 0.88668 | 0.88668 | 0.0 | 83.43 Neigh | 0.05275 | 0.05275 | 0.05275 | 0.0 | 4.96 Comm | 0.031446 | 0.031446 | 0.031446 | 0.0 | 2.96 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.10 Other | | 0.09064 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 114 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685054 -306.53128 -306.53128 -272.17124 -90.906389 -101.82661 -623.78072 -306.53128 0 685100 -306.53662 -306.53662 19.861774 20.269535 7.4998219 31.815965 -306.53662 0 685200 -306.53703 -306.53703 -0.42763932 -0.97592443 -0.67868472 0.37169118 -306.53703 0 685300 -306.53703 -306.53703 1.6356939 2.9681516 2.0414709 -0.10254083 -306.53703 0 685400 -306.53703 -306.53703 0.026314855 0.029398546 0.0075190415 0.042026978 -306.53703 0 685500 -306.53703 -306.53703 -0.00081080249 0.0082627169 -0.016575152 0.0058800272 -306.53703 0 685600 -306.53703 -306.53703 0.0045951057 0.0029190818 0.0060252562 0.004840979 -306.53703 0 685650 -306.53703 -306.53703 0.00016872598 0.00022320236 0.00026611651 1.6859066e-05 -306.53703 0 Loop time of 0.539306 on 1 procs for 596 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.531283403 -306.537030102 -306.537030102 Force two-norm initial, final = 0.787196 4.3511e-07 Force max component initial, final = 0.737919 3.14645e-07 Final line search alpha, max atom move = 1 3.14645e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44539 | 0.44539 | 0.44539 | 0.0 | 82.59 Neigh | 0.032164 | 0.032164 | 0.032164 | 0.0 | 5.96 Comm | 0.016498 | 0.016498 | 0.016498 | 0.0 | 3.06 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.10 Other | | 0.0446 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 685650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685650 -306.58585 -306.58585 -247.69199 -90.032844 -113.87401 -539.16913 -306.58585 0 685700 -306.58978 -306.58978 -5.1311954 -5.0129042 -5.4666065 -4.9140754 -306.58978 0 685800 -306.58995 -306.58995 9.8954909 14.510046 4.9231356 10.253291 -306.58995 0 685900 -306.58996 -306.58996 0.4893787 0.25996502 0.55070916 0.65746193 -306.58996 0 686000 -306.58996 -306.58996 0.24871355 -0.15680867 0.43829536 0.46465395 -306.58996 0 686100 -306.58996 -306.58996 0.017812023 -0.0087685587 0.034454111 0.027750516 -306.58996 0 686200 -306.58996 -306.58996 0.001039352 0.0009471461 0.00087301895 0.0012978909 -306.58996 0 686300 -306.58996 -306.58996 -4.9935781e-06 -4.7348071e-06 4.9789678e-05 -6.0035605e-05 -306.58996 0 686400 -306.58996 -306.58996 1.0446016e-06 1.3172838e-06 1.5849152e-06 2.3160568e-07 -306.58996 0 686455 -306.58996 -306.58996 -1.4273803e-07 -1.5336541e-07 -1.1997806e-07 -1.5487063e-07 -306.58996 0 Loop time of 0.71741 on 1 procs for 805 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 = -306.585853457 -306.589956894 -306.589956894 Force two-norm initial, final = 0.687502 2.9659e-10 Force max component initial, final = 0.637551 1.83167e-10 Final line search alpha, max atom move = 1 1.83167e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60953 | 0.60953 | 0.60953 | 0.0 | 84.96 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 3.39 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 2.96 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.06148 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 686455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686455 -306.6294 -306.6294 -206.8445 -92.919343 -120.56692 -407.04723 -306.6294 0 686500 -306.63145 -306.63145 -8.5339394 -31.384501 31.909557 -26.126874 -306.63145 0 686600 -306.6316 -306.6316 -3.6033559 -3.4837513 -3.9754722 -3.3508443 -306.6316 0 686700 -306.6316 -306.6316 0.20708065 0.1882508 0.20811723 0.22487391 -306.6316 0 686800 -306.6316 -306.6316 -0.084784378 -0.084608666 -0.10063853 -0.069105934 -306.6316 0 686900 -306.6316 -306.6316 0.00039705332 0.0040789179 -0.0043098336 0.0014220757 -306.6316 0 687000 -306.6316 -306.6316 4.8326335e-06 4.7143436e-06 4.4062042e-06 5.3773525e-06 -306.6316 0 687095 -306.6316 -306.6316 5.6667314e-08 7.439897e-09 1.0970944e-07 5.2852606e-08 -306.6316 0 Loop time of 0.564729 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.629403346 -306.631601379 -306.631601379 Force two-norm initial, final = 0.533105 1.98488e-10 Force max component initial, final = 0.481149 1.29644e-10 Final line search alpha, max atom move = 1 1.29644e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47827 | 0.47827 | 0.47827 | 0.0 | 84.69 Neigh | 0.020852 | 0.020852 | 0.020852 | 0.0 | 3.69 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 2.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.04816 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 54 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 : 687095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687095 -306.65511 -306.65511 -152.3081 -95.502115 -121.08066 -240.34151 -306.65511 0 687100 -306.65554 -306.65554 62.706658 -9.7637974 41.251872 156.6319 -306.65554 0 687200 -306.6558 -306.6558 -1.4220534 0.15005411 -3.4972334 -0.91898083 -306.6558 0 687300 -306.65581 -306.65581 -0.77747743 -0.25848219 -1.155732 -0.91821808 -306.65581 0 687400 -306.65581 -306.65581 -0.95071004 -1.6621377 -0.88425355 -0.30573887 -306.65581 0 687500 -306.65581 -306.65581 -0.27930375 -0.34682886 -0.50250868 0.011426288 -306.65581 0 687600 -306.65581 -306.65581 0.025656396 0.026403075 0.022726978 0.027839135 -306.65581 0 687700 -306.65581 -306.65581 0.0011235494 0.0012194561 0.0026784474 -0.00052725533 -306.65581 0 687800 -306.65581 -306.65581 -7.1743751e-08 3.1202784e-06 -6.8561318e-06 3.5206222e-06 -306.65581 0 687900 -306.65581 -306.65581 -7.8479177e-07 -6.4643588e-07 -9.6116451e-07 -7.4677494e-07 -306.65581 0 687937 -306.65581 -306.65581 1.5807408e-08 1.9305442e-08 1.6696376e-08 1.1420407e-08 -306.65581 0 Loop time of 0.75224 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.655110607 -306.655810067 -306.655810067 Force two-norm initial, final = 0.34682 4.33024e-11 Force max component initial, final = 0.284016 2.28085e-11 Final line search alpha, max atom move = 1 2.28085e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64551 | 0.64551 | 0.64551 | 0.0 | 85.81 Neigh | 0.01822 | 0.01822 | 0.01822 | 0.0 | 2.42 Comm | 0.021522 | 0.021522 | 0.021522 | 0.0 | 2.86 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.12 Other | | 0.06594 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 687937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687937 -306.66006 -306.66006 -88.165641 -89.181838 -115.10537 -60.209718 -306.66006 0 688000 -306.66011 -306.66011 1.3916283 2.6452041 0.26290738 1.2667733 -306.66011 0 688100 -306.66011 -306.66011 2.4127692 2.8574275 2.8396328 1.5412474 -306.66011 0 688200 -306.66011 -306.66011 0.24905014 0.24031126 0.18992393 0.31691522 -306.66011 0 688300 -306.66011 -306.66011 -0.44657556 -1.5744984 -1.1767077 1.4114794 -306.66011 0 688400 -306.66011 -306.66011 -0.0019090634 0.028444897 -0.049443099 0.015271012 -306.66011 0 688500 -306.66011 -306.66011 -0.0017487376 -0.021484221 0.018357199 -0.0021191907 -306.66011 0 688544 -306.66011 -306.66011 -0.0017904638 0.0049550298 -0.011031323 0.00070490203 -306.66011 0 Loop time of 0.507017 on 1 procs for 607 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.660055533 -306.660114715 -306.660114715 Force two-norm initial, final = 0.187351 1.54244e-05 Force max component initial, final = 0.135996 1.30331e-05 Final line search alpha, max atom move = 1 1.30331e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43789 | 0.43789 | 0.43789 | 0.0 | 86.37 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 2.10 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 2.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04338 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688544 -306.64595 -306.64595 -12.12976 -50.865781 -101.67877 116.15527 -306.64595 0 688600 -306.64625 -306.64625 1.7186695 3.4689654 1.0718355 0.6152075 -306.64625 0 688700 -306.64626 -306.64626 0.86763836 0.50620305 0.57301576 1.5236963 -306.64626 0 688800 -306.64626 -306.64626 0.51731766 0.53039703 0.19389188 0.82766407 -306.64626 0 688900 -306.64626 -306.64626 0.84266205 0.87840048 0.80228226 0.84730341 -306.64626 0 689000 -306.64626 -306.64626 -0.0037530952 -0.00026116076 -0.010860754 -0.00013737034 -306.64626 0 689100 -306.64626 -306.64626 -0.007833602 -0.022982458 -0.01563881 0.015120462 -306.64626 0 689200 -306.64626 -306.64626 -0.00095405756 -0.00072067412 -0.0009949067 -0.0011465919 -306.64626 0 689300 -306.64626 -306.64626 2.3735692e-06 -4.235013e-05 5.2449697e-05 -2.9788595e-06 -306.64626 0 689400 -306.64626 -306.64626 1.4748387e-09 1.0442272e-08 9.9022938e-09 -1.592005e-08 -306.64626 0 689500 -306.64626 -306.64626 2.8104837e-09 3.6157583e-10 4.1577273e-09 3.912148e-09 -306.64626 0 689528 -306.64626 -306.64626 2.9019599e-09 3.1478629e-09 3.3024702e-09 2.2555465e-09 -306.64626 0 Loop time of 0.840383 on 1 procs for 984 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.64595484 -306.646257422 -306.646257422 Force two-norm initial, final = 0.200919 6.56305e-12 Force max component initial, final = 0.137221 3.90193e-12 Final line search alpha, max atom move = 1 3.90193e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73027 | 0.73027 | 0.73027 | 0.0 | 86.90 Neigh | 0.011159 | 0.011159 | 0.011159 | 0.0 | 1.33 Comm | 0.024071 | 0.024071 | 0.024071 | 0.0 | 2.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.07385 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689528 -306.61774 -306.61774 79.033446 43.169893 -80.333731 274.26418 -306.61774 0 689600 -306.61883 -306.61883 -14.029808 -11.881879 -16.759788 -13.447757 -306.61883 0 689700 -306.61887 -306.61887 -0.38882061 -1.8816443 -0.35794777 1.0731302 -306.61887 0 689800 -306.61887 -306.61887 -0.12067835 -0.11879595 -0.095028911 -0.14821019 -306.61887 0 689900 -306.61887 -306.61887 0.07451696 0.074955435 0.050922761 0.097672685 -306.61887 0 690000 -306.61887 -306.61887 -4.2070841e-05 -0.00017087032 0.0016629227 -0.0016182649 -306.61887 0 690100 -306.61887 -306.61887 7.8892994e-06 1.725376e-05 -3.5354669e-05 4.1768807e-05 -306.61887 0 690200 -306.61887 -306.61887 -2.2612736e-06 -2.298346e-06 -1.3233629e-06 -3.1621119e-06 -306.61887 0 690300 -306.61887 -306.61887 5.01241e-09 1.8531998e-08 -2.7658613e-09 -7.2890643e-10 -306.61887 0 690385 -306.61887 -306.61887 -2.1136274e-09 1.2362467e-09 -5.5197414e-09 -2.0573874e-09 -306.61887 0 Loop time of 0.734112 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 = -306.617743249 -306.618873043 -306.618873043 Force two-norm initial, final = 0.359227 7.76228e-12 Force max component initial, final = 0.324001 6.52281e-12 Final line search alpha, max atom move = 1 6.52281e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6385 | 0.6385 | 0.6385 | 0.0 | 86.98 Neigh | 0.010559 | 0.010559 | 0.010559 | 0.0 | 1.44 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 2.79 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.11 Other | | 0.06365 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 690385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690385 -306.58165 -306.58165 162.23515 156.9924 -55.281109 384.99416 -306.58165 0 690400 -306.58328 -306.58328 38.068083 88.49701 -34.647684 60.354924 -306.58328 0 690500 -306.58365 -306.58365 0.23914346 -0.004419306 0.55242064 0.16942905 -306.58365 0 690600 -306.58366 -306.58366 -0.034162021 -0.056093041 -0.10280797 0.056414945 -306.58366 0 690700 -306.58366 -306.58366 0.00044715076 0.0025659693 -0.00097922377 -0.00024529329 -306.58366 0 690799 -306.58366 -306.58366 -0.00014982256 0.0010420105 -0.0010250226 -0.00046645551 -306.58366 0 Loop time of 0.381162 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.581651985 -306.58365959 -306.58365959 Force two-norm initial, final = 0.516846 1.82255e-06 Force max component initial, final = 0.454858 1.23122e-06 Final line search alpha, max atom move = 1 1.23122e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31624 | 0.31624 | 0.31624 | 0.0 | 82.97 Neigh | 0.020848 | 0.020848 | 0.020848 | 0.0 | 5.47 Comm | 0.011259 | 0.011259 | 0.011259 | 0.0 | 2.95 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.10 Other | | 0.03236 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 690799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690799 -306.54318 -306.54318 222.4885 260.50377 -32.23237 439.1941 -306.54318 0 690800 -306.54329 -306.54329 -144.58884 -122.32677 -290.74471 -20.695046 -306.54329 0 690900 -306.54568 -306.54568 -2.2039889 -0.96112277 -3.7816168 -1.8692271 -306.54568 0 691000 -306.54569 -306.54569 0.30919797 0.0028899236 0.50576571 0.41893828 -306.54569 0 691100 -306.54569 -306.54569 0.061967571 0.081119949 -0.46488144 0.56966421 -306.54569 0 691200 -306.54569 -306.54569 0.00027101308 0.0009133982 -0.00029678274 0.00019642377 -306.54569 0 691300 -306.54569 -306.54569 8.8887203e-07 2.404184e-05 3.1641152e-05 -5.3016376e-05 -306.54569 0 691315 -306.54569 -306.54569 -9.9934041e-08 -1.5391685e-06 1.0218603e-07 1.1371803e-06 -306.54569 0 Loop time of 0.467092 on 1 procs for 516 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.543182969 -306.545694504 -306.545694504 Force two-norm initial, final = 0.625914 1.97985e-08 Force max component initial, final = 0.519003 4.37073e-09 Final line search alpha, max atom move = 1 4.37073e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38308 | 0.38308 | 0.38308 | 0.0 | 82.01 Neigh | 0.030582 | 0.030582 | 0.030582 | 0.0 | 6.55 Comm | 0.014146 | 0.014146 | 0.014146 | 0.0 | 3.03 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.10 Other | | 0.03872 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 691315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691315 -306.50598 -306.50598 252.85171 321.07341 -15.802877 453.28459 -306.50598 0 691400 -306.50849 -306.50849 -4.9386778 7.7006677 1.9160602 -24.432761 -306.50849 0 691500 -306.50852 -306.50852 -0.32811899 0.55660003 0.68486199 -2.225819 -306.50852 0 691600 -306.50852 -306.50852 0.011294975 0.032039368 -0.028228949 0.030074505 -306.50852 0 691700 -306.50852 -306.50852 0.01511854 0.0069520188 0.027094484 0.011309116 -306.50852 0 691800 -306.50852 -306.50852 0.0011123267 -0.0014371609 0.0017794318 0.0029947093 -306.50852 0 691900 -306.50852 -306.50852 0.00018913361 0.00023764641 9.9172945e-05 0.00023058147 -306.50852 0 692000 -306.50852 -306.50852 1.1040585e-05 -1.6909936e-05 5.6223542e-05 -6.1918495e-06 -306.50852 0 692100 -306.50852 -306.50852 -8.7754856e-09 3.9581123e-08 -3.6741299e-08 -2.9166281e-08 -306.50852 0 692182 -306.50852 -306.50852 -3.9612245e-09 -4.2860224e-09 -4.4682635e-09 -3.1293877e-09 -306.50852 0 Loop time of 0.750995 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.5059757 -306.508522858 -306.508522858 Force two-norm initial, final = 0.675623 9.83992e-12 Force max component initial, final = 0.535811 5.28521e-12 Final line search alpha, max atom move = 1 5.28521e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63879 | 0.63879 | 0.63879 | 0.0 | 85.06 Neigh | 0.02582 | 0.02582 | 0.02582 | 0.0 | 3.44 Comm | 0.022232 | 0.022232 | 0.022232 | 0.0 | 2.96 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.10 Other | | 0.06325 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 692182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692182 -306.47229 -306.47229 260.14865 334.76627 -0.66442919 446.3441 -306.47229 0 692200 -306.47412 -306.47412 45.284381 85.732106 13.31789 36.803148 -306.47412 0 692300 -306.47454 -306.47454 -11.981035 -21.656107 -8.7857886 -5.5012086 -306.47454 0 692400 -306.47455 -306.47455 -0.40586321 -0.46243363 -0.28337498 -0.47178102 -306.47455 0 692500 -306.47455 -306.47455 0.0056071104 -0.052346541 -0.025822777 0.094990649 -306.47455 0 692600 -306.47455 -306.47455 0.0017673225 0.0015415813 0.0019285156 0.0018318704 -306.47455 0 692632 -306.47455 -306.47455 9.6595972e-06 1.2237584e-05 9.2055852e-06 7.5356226e-06 -306.47455 0 Loop time of 0.435458 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.472294048 -306.474549368 -306.474549368 Force two-norm initial, final = 0.674524 5.67893e-08 Force max component initial, final = 0.527788 1.44714e-08 Final line search alpha, max atom move = 1 1.44714e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36221 | 0.36221 | 0.36221 | 0.0 | 83.18 Neigh | 0.022469 | 0.022469 | 0.022469 | 0.0 | 5.16 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 3.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.09 Other | | 0.03707 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 692632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692632 -306.44373 -306.44373 247.52688 304.27832 12.279054 426.02327 -306.44373 0 692700 -306.44547 -306.44547 8.4552736 -26.226417 40.146221 11.446016 -306.44547 0 692800 -306.44552 -306.44552 0.09758815 -0.030718905 -0.91158129 1.2350646 -306.44552 0 692900 -306.44552 -306.44552 0.29098273 -0.31849032 0.70426811 0.4871704 -306.44552 0 693000 -306.44552 -306.44552 0.11946865 0.10507346 0.11548727 0.13784522 -306.44552 0 693100 -306.44552 -306.44552 0.00024663327 -0.0051943703 0.0097879701 -0.0038536999 -306.44552 0 693200 -306.44552 -306.44552 0.00042103797 -0.0069668529 0.0076236435 0.00060632335 -306.44552 0 693300 -306.44552 -306.44552 0.0023985456 0.0010538144 0.0023561841 0.0037856384 -306.44552 0 693400 -306.44552 -306.44552 9.7430684e-05 0.00028141128 0.00070940252 -0.00069852175 -306.44552 0 693500 -306.44552 -306.44552 1.6925914e-08 1.1798033e-07 -1.3191081e-07 6.4708215e-08 -306.44552 0 693538 -306.44552 -306.44552 -4.4411572e-08 -1.7510121e-07 -2.9572001e-08 7.1438495e-08 -306.44552 0 Loop time of 0.823121 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.443732191 -306.445519142 -306.445519142 Force two-norm initial, final = 0.629774 2.29582e-10 Force max component initial, final = 0.503944 2.07148e-10 Final line search alpha, max atom move = 1 2.07148e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70088 | 0.70088 | 0.70088 | 0.0 | 85.15 Neigh | 0.028198 | 0.028198 | 0.028198 | 0.0 | 3.43 Comm | 0.023184 | 0.023184 | 0.023184 | 0.0 | 2.82 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.10 Other | | 0.06987 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 693538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693538 -306.42136 -306.42136 213.6672 231.80199 20.848529 388.35107 -306.42136 0 693600 -306.42252 -306.42252 -17.090848 4.3985568 -34.64013 -21.030972 -306.42252 0 693700 -306.4226 -306.4226 1.7527718 0.075982562 3.1383707 2.0439621 -306.4226 0 693800 -306.4226 -306.4226 0.048546374 0.052253392 0.040422606 0.052963125 -306.4226 0 693900 -306.4226 -306.4226 0.10571844 0.04416911 0.13495703 0.13802918 -306.4226 0 694000 -306.4226 -306.4226 0.0091641926 0.01038902 0.0066990732 0.010404484 -306.4226 0 694100 -306.4226 -306.4226 7.5578655e-05 6.973086e-05 8.2987552e-05 7.4017554e-05 -306.4226 0 694200 -306.4226 -306.4226 1.657794e-07 1.3407609e-07 1.7920836e-07 1.8405376e-07 -306.4226 0 694300 -306.4226 -306.4226 -1.7433439e-09 -3.1178564e-09 -5.9775543e-09 3.865379e-09 -306.4226 0 694400 -306.4226 -306.4226 -3.1930022e-09 -9.9300764e-11 -4.7117333e-09 -4.7679725e-09 -306.4226 0 694420 -306.4226 -306.4226 1.4014734e-09 5.826657e-09 8.6505386e-10 -2.4872907e-09 -306.4226 0 Loop time of 0.776335 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 = -306.421361654 -306.422596098 -306.422596098 Force two-norm initial, final = 0.541875 9.24693e-12 Force max component initial, final = 0.459549 6.89594e-12 Final line search alpha, max atom move = 1 6.89594e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66908 | 0.66908 | 0.66908 | 0.0 | 86.18 Neigh | 0.017872 | 0.017872 | 0.017872 | 0.0 | 2.30 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 2.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.11 Other | | 0.06654 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 694420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694420 -306.40542 -306.40542 152.23066 115.09623 23.987406 317.60833 -306.40542 0 694500 -306.40604 -306.40604 0.72566116 -0.54792893 1.3301843 1.3947281 -306.40604 0 694600 -306.40608 -306.40608 -1.0738206 -0.78359014 -0.86172997 -1.5761416 -306.40608 0 694700 -306.40608 -306.40608 -0.52494186 -0.77745983 -0.59028872 -0.20707702 -306.40608 0 694800 -306.40608 -306.40608 -0.18438201 0.86395831 -0.26638574 -1.1507186 -306.40608 0 694900 -306.40608 -306.40608 -0.005758804 -4.1755072e-05 -0.015299539 -0.0019351181 -306.40608 0 695000 -306.40608 -306.40608 -0.012321219 -0.044457415 0.0023251491 0.0051686076 -306.40608 0 695080 -306.40608 -306.40608 -0.042890398 -0.038176825 -0.046163889 -0.04433048 -306.40608 0 Loop time of 0.593858 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 = -306.405420736 -306.406078947 -306.406078947 Force two-norm initial, final = 0.403662 8.96517e-05 Force max component initial, final = 0.375961 5.46661e-05 Final line search alpha, max atom move = 1 5.46661e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50246 | 0.50246 | 0.50246 | 0.0 | 84.61 Neigh | 0.023715 | 0.023715 | 0.023715 | 0.0 | 3.99 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 2.84 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.10 Other | | 0.05012 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 62 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 : 695080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695080 -306.39518 -306.39518 69.58234 -30.827146 23.538576 216.03559 -306.39518 0 695100 -306.39535 -306.39535 -4.5774121 -16.481223 0.10841446 2.6405723 -306.39535 0 695200 -306.39543 -306.39543 6.2252822 8.833703 8.1431632 1.6989803 -306.39543 0 695300 -306.39543 -306.39543 0.00088052027 -0.090640729 0.1357269 -0.042444605 -306.39543 0 695400 -306.39543 -306.39543 -0.057675744 -0.076581554 -0.06117004 -0.035275638 -306.39543 0 695475 -306.39543 -306.39543 -0.0039235474 -0.0038403025 -0.0034003392 -0.0045300006 -306.39543 0 Loop time of 0.360865 on 1 procs for 395 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 = -306.395179381 -306.395432628 -306.395432628 Force two-norm initial, final = 0.261323 8.37271e-06 Force max component initial, final = 0.255789 5.36272e-06 Final line search alpha, max atom move = 1 5.36272e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3053 | 0.3053 | 0.3053 | 0.0 | 84.60 Neigh | 0.013881 | 0.013881 | 0.013881 | 0.0 | 3.85 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 2.85 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.10 Other | | 0.03095 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 695475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695475 -306.38982 -306.38982 -14.050849 -172.12863 25.72623 104.24985 -306.38982 0 695500 -306.39 -306.39 -2.7824556 0.78360797 6.8072633 -15.938238 -306.39 0 695600 -306.39001 -306.39001 1.6191812 2.3057227 -0.48759886 3.0394199 -306.39001 0 695700 -306.39002 -306.39002 -1.6839488 -0.87945118 -2.3425507 -1.8298446 -306.39002 0 695800 -306.39002 -306.39002 0.4107287 0.89919047 0.25561097 0.077384672 -306.39002 0 695900 -306.39002 -306.39002 0.013060998 0.10671398 -0.03343502 -0.034095966 -306.39002 0 695914 -306.39002 -306.39002 0.10868995 0.097124937 0.12168465 0.10726027 -306.39002 0 Loop time of 0.406416 on 1 procs for 439 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.389817096 -306.39001625 -306.39001625 Force two-norm initial, final = 0.24484 0.000236479 Force max component initial, final = 0.203827 0.00014408 Final line search alpha, max atom move = 1 0.00014408 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34593 | 0.34593 | 0.34593 | 0.0 | 85.12 Neigh | 0.013143 | 0.013143 | 0.013143 | 0.0 | 3.23 Comm | 0.011524 | 0.011524 | 0.011524 | 0.0 | 2.84 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.10 Other | | 0.03531 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695914 -306.38918 -306.38918 -84.436532 -279.57508 31.776218 -5.5107308 -306.38918 0 696000 -306.38967 -306.38967 -1.270591 -1.4010189 -1.3278104 -1.0829438 -306.38967 0 696100 -306.38967 -306.38967 -0.1042774 0.0052046811 -0.16597133 -0.15206556 -306.38967 0 696200 -306.38967 -306.38967 -0.12018033 0.037614981 -0.16662093 -0.23153505 -306.38967 0 696300 -306.38967 -306.38967 -0.054689029 0.30687601 -0.14765133 -0.32329177 -306.38967 0 696400 -306.38967 -306.38967 0.0017174017 0.017936943 -0.0014556052 -0.011329132 -306.38967 0 696405 -306.38967 -306.38967 -0.037314641 -0.013577085 -0.054549463 -0.043817375 -306.38967 0 Loop time of 0.431041 on 1 procs for 491 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.389175152 -306.389670427 -306.389670427 Force two-norm initial, final = 0.34175 8.77475e-05 Force max component initial, final = 0.331052 6.45726e-05 Final line search alpha, max atom move = 1 6.45726e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37275 | 0.37275 | 0.37275 | 0.0 | 86.48 Neigh | 0.0081332 | 0.0081332 | 0.0081332 | 0.0 | 1.89 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 2.79 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.03761 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 696405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696405 -306.3937 -306.3937 -133.51917 -333.87694 40.203139 -106.88372 -306.3937 0 696500 -306.39472 -306.39472 -0.23953704 -0.9913254 0.57719635 -0.30448206 -306.39472 0 696600 -306.39473 -306.39473 0.39659126 0.44771641 0.31570262 0.42635475 -306.39473 0 696700 -306.39473 -306.39473 -0.017866044 0.063119422 -0.029464183 -0.087253371 -306.39473 0 696800 -306.39473 -306.39473 0.048634745 0.05792072 0.041411844 0.046571672 -306.39473 0 696900 -306.39473 -306.39473 -1.4903452e-05 -1.1215792e-06 -2.7019867e-05 -1.6568911e-05 -306.39473 0 697000 -306.39473 -306.39473 7.128749e-09 1.2566943e-07 -3.2134019e-07 2.1705701e-07 -306.39473 0 697100 -306.39473 -306.39473 -1.8099863e-07 -1.1477698e-07 -2.1923485e-07 -2.0898408e-07 -306.39473 0 697200 -306.39473 -306.39473 -4.9134232e-09 2.3822407e-10 -9.9660391e-09 -5.0124546e-09 -306.39473 0 697300 -306.39473 -306.39473 -6.4226652e-09 -5.794729e-09 -6.2744923e-09 -7.1987742e-09 -306.39473 0 697373 -306.39473 -306.39473 3.9258538e-09 3.7804998e-09 3.3597121e-09 4.6373496e-09 -306.39473 0 Loop time of 0.838466 on 1 procs for 968 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.393702991 -306.394728036 -306.394728036 Force two-norm initial, final = 0.429462 8.391e-12 Force max component initial, final = 0.395291 5.48941e-12 Final line search alpha, max atom move = 1 5.48941e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73293 | 0.73293 | 0.73293 | 0.0 | 87.41 Neigh | 0.006829 | 0.006829 | 0.006829 | 0.0 | 0.81 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.83 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.11 Other | | 0.07385 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 697373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697373 -306.40407 -306.40407 -155.40095 -325.36487 49.940305 -190.77828 -306.40407 0 697400 -306.40548 -306.40548 -11.325156 16.410116 -35.14339 -15.242195 -306.40548 0 697500 -306.40566 -306.40566 0.17110088 1.3098377 -0.50489895 -0.29163613 -306.40566 0 697600 -306.40566 -306.40566 -0.58970205 -0.29585243 -0.8576436 -0.61561012 -306.40566 0 697700 -306.40566 -306.40566 -0.43030509 -0.30105068 -0.62853824 -0.36132633 -306.40566 0 697800 -306.40566 -306.40566 1.0242118 0.96051295 1.0694074 1.0427152 -306.40566 0 697900 -306.40566 -306.40566 0.10869698 0.26231047 -0.10534478 0.16912524 -306.40566 0 698000 -306.40566 -306.40566 0.42374739 0.4719215 0.34624656 0.45307412 -306.40566 0 698100 -306.40566 -306.40566 0.0019766271 -0.010744395 0.013478323 0.0031959529 -306.40566 0 698200 -306.40566 -306.40566 0.00075933519 0.00059194228 0.00075433416 0.00093172912 -306.40566 0 698299 -306.40566 -306.40566 -5.0061087e-07 -6.5514474e-07 -3.3073804e-07 -5.1594984e-07 -306.40566 0 Loop time of 0.804564 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.404067785 -306.405662742 -306.405662742 Force two-norm initial, final = 0.464823 1.6397e-09 Force max component initial, final = 0.385111 7.7548e-10 Final line search alpha, max atom move = 1 7.7548e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68911 | 0.68911 | 0.68911 | 0.0 | 85.65 Neigh | 0.020594 | 0.020594 | 0.020594 | 0.0 | 2.56 Comm | 0.023759 | 0.023759 | 0.023759 | 0.0 | 2.95 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.07014 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 698299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698299 -306.42043 -306.42043 -148.58328 -259.31122 59.666393 -246.10503 -306.42043 0 698300 -306.42049 -306.42049 92.427351 30.639302 215.77633 30.866423 -306.42049 0 698400 -306.42235 -306.42235 -0.71019187 -0.85781663 0.20295443 -1.4757134 -306.42235 0 698500 -306.42236 -306.42236 0.45064173 1.372294 -1.0078379 0.98746912 -306.42236 0 698600 -306.42236 -306.42236 0.59410591 0.27051291 0.219771 1.2920338 -306.42236 0 698700 -306.42236 -306.42236 -0.003247555 0.0048234583 -0.05910874 0.044542616 -306.42236 0 698800 -306.42236 -306.42236 0.02113051 0.022190704 0.022210025 0.0189908 -306.42236 0 698900 -306.42236 -306.42236 0.016218637 0.011832507 0.011631182 0.025192224 -306.42236 0 698964 -306.42236 -306.42236 0.00044541643 4.6217646e-05 0.00090214713 0.00038788451 -306.42236 0 Loop time of 0.595828 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 = -306.420428047 -306.422364895 -306.422364895 Force two-norm initial, final = 0.445353 1.42349e-06 Force max component initial, final = 0.306824 1.06672e-06 Final line search alpha, max atom move = 1 1.06672e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4935 | 0.4935 | 0.4935 | 0.0 | 82.83 Neigh | 0.031944 | 0.031944 | 0.031944 | 0.0 | 5.36 Comm | 0.018322 | 0.018322 | 0.018322 | 0.0 | 3.08 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.05136 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 698964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698964 -306.44119 -306.44119 -112.78382 -154.50221 74.027827 -257.87707 -306.44119 0 699000 -306.4427 -306.4427 -55.275245 -24.236255 -97.739378 -43.850104 -306.4427 0 699100 -306.44295 -306.44295 15.412902 12.65849 14.548059 19.032158 -306.44295 0 699200 -306.44296 -306.44296 1.3712709 -1.3708324 0.88968004 4.5949649 -306.44296 0 699300 -306.44296 -306.44296 0.1145872 0.12014388 0.13410028 0.08951744 -306.44296 0 699400 -306.44296 -306.44296 -0.09274065 -0.10049266 -0.084896431 -0.092832856 -306.44296 0 699500 -306.44296 -306.44296 -9.1523637e-05 -0.00010257627 -4.3468487e-05 -0.00012852615 -306.44296 0 699600 -306.44296 -306.44296 -1.0265455e-05 1.1016264e-05 -2.6147634e-05 -1.5664994e-05 -306.44296 0 699700 -306.44296 -306.44296 3.1173532e-08 -6.326875e-09 9.9473005e-08 3.7446639e-10 -306.44296 0 699703 -306.44296 -306.44296 -1.2304782e-08 -2.2807137e-07 -6.2954426e-08 2.5411145e-07 -306.44296 0 Loop time of 0.647607 on 1 procs for 739 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.441189438 -306.442963647 -306.442963647 Force two-norm initial, final = 0.382586 5.53407e-10 Force max component initial, final = 0.305017 3.00615e-10 Final line search alpha, max atom move = 1 3.00615e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5397 | 0.5397 | 0.5397 | 0.0 | 83.34 Neigh | 0.031419 | 0.031419 | 0.031419 | 0.0 | 4.85 Comm | 0.019661 | 0.019661 | 0.019661 | 0.0 | 3.04 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.05601 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 699703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699703 -306.46209 -306.46209 -54.664104 -38.805639 89.228329 -214.415 -306.46209 0 699800 -306.46317 -306.46317 4.8633474 0.41148314 18.201789 -4.0232301 -306.46317 0 699900 -306.46318 -306.46318 0.13449891 1.4866694 -0.72845699 -0.3547157 -306.46318 0 700000 -306.46318 -306.46318 -0.16968647 -0.22043143 -0.037038822 -0.25158917 -306.46318 0 700100 -306.46318 -306.46318 8.6914368e-05 -0.00070391445 0.00010726118 0.00085739638 -306.46318 0 700200 -306.46318 -306.46318 -0.00045844704 -0.00054973328 -0.00042404142 -0.00040156641 -306.46318 0 700300 -306.46318 -306.46318 -1.1202894e-07 4.9836863e-07 -3.6412309e-07 -4.7033235e-07 -306.46318 0 700400 -306.46318 -306.46318 3.4189747e-08 2.8303891e-08 4.9719421e-08 2.4545929e-08 -306.46318 0 700487 -306.46318 -306.46318 9.2443562e-10 2.0023043e-09 1.7412832e-09 -9.7028062e-10 -306.46318 0 Loop time of 0.692136 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.462092441 -306.463179337 -306.463179337 Force two-norm initial, final = 0.290978 4.392e-12 Force max component initial, final = 0.253529 2.36705e-12 Final line search alpha, max atom move = 1 2.36705e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58586 | 0.58586 | 0.58586 | 0.0 | 84.65 Neigh | 0.023216 | 0.023216 | 0.023216 | 0.0 | 3.35 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 2.97 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.10 Other | | 0.06166 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 700487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700487 -306.47724 -306.47724 11.99796 52.827978 99.561824 -116.39592 -306.47724 0 700500 -306.47743 -306.47743 3.7508992 12.569712 -6.5984305 5.2814156 -306.47743 0 700600 -306.47754 -306.47754 -2.0535051 -1.300335 -1.167724 -3.6924563 -306.47754 0 700700 -306.47754 -306.47754 -0.47643248 -0.068127358 -0.74126141 -0.61990867 -306.47754 0 700800 -306.47754 -306.47754 -0.38736104 -0.48679364 -0.75871308 0.08342361 -306.47754 0 700900 -306.47754 -306.47754 0.0083696497 0.011322566 0.010787326 0.0029990578 -306.47754 0 701000 -306.47754 -306.47754 0.073566407 -0.010917145 0.15427273 0.077343642 -306.47754 0 701100 -306.47754 -306.47754 0.016316524 0.010471025 0.02242168 0.016056869 -306.47754 0 701200 -306.47754 -306.47754 -0.0003621979 -0.00037488166 -0.00035338234 -0.00035832971 -306.47754 0 701300 -306.47754 -306.47754 -2.7911119e-08 -9.5615724e-06 1.1672137e-07 9.3611177e-06 -306.47754 0 701400 -306.47754 -306.47754 1.6107213e-07 1.8238086e-07 7.8958837e-08 2.2187669e-07 -306.47754 0 701455 -306.47754 -306.47754 -1.6600087e-09 -3.6658672e-09 -7.0330351e-09 5.7188761e-09 -306.47754 0 Loop time of 0.846198 on 1 procs for 968 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.477241208 -306.477541639 -306.477541639 Force two-norm initial, final = 0.196174 1.53949e-11 Force max component initial, final = 0.137601 8.31259e-12 Final line search alpha, max atom move = 1 8.31259e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72095 | 0.72095 | 0.72095 | 0.0 | 85.20 Neigh | 0.023005 | 0.023005 | 0.023005 | 0.0 | 2.72 Comm | 0.024801 | 0.024801 | 0.024801 | 0.0 | 2.93 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.11 Other | | 0.07636 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701455 -306.4813 -306.4813 74.823543 99.540982 104.36106 20.568582 -306.4813 0 701500 -306.48137 -306.48137 2.1203563 2.7749283 1.416604 2.1695366 -306.48137 0 701600 -306.48137 -306.48137 -0.28414547 0.1319989 0.70394443 -1.6883797 -306.48137 0 701700 -306.48137 -306.48137 -0.038437858 -0.43235412 0.30177454 0.015266005 -306.48137 0 701800 -306.48137 -306.48137 -0.019953989 0.2910171 -0.36427301 0.013393945 -306.48137 0 701900 -306.48137 -306.48137 0.11073475 0.31128543 0.44160933 -0.42069049 -306.48137 0 702000 -306.48137 -306.48137 -0.051662984 -0.082037776 -0.048129239 -0.024821937 -306.48137 0 702100 -306.48137 -306.48137 0.017753428 0.066531168 0.026658591 -0.039929474 -306.48137 0 702200 -306.48137 -306.48137 -0.039938001 -0.035773905 -0.043211434 -0.040828665 -306.48137 0 702300 -306.48137 -306.48137 -3.1132553e-07 5.8520718e-06 -7.8597788e-06 1.0737305e-06 -306.48137 0 702400 -306.48137 -306.48137 5.9069433e-07 7.254923e-07 5.1255385e-07 5.3403683e-07 -306.48137 0 702500 -306.48137 -306.48137 -5.8355584e-09 -6.3148775e-09 -6.9477125e-09 -4.2440851e-09 -306.48137 0 702600 -306.48137 -306.48137 6.523389e-10 6.7931814e-10 5.7827162e-10 6.9942695e-10 -306.48137 0 702654 -306.48137 -306.48137 2.3109568e-10 2.0397384e-10 5.1395448e-10 -2.4641279e-11 -306.48137 0 Loop time of 1.01139 on 1 procs for 1199 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.481304997 -306.481371221 -306.481371221 Force two-norm initial, final = 0.173873 1.37274e-12 Force max component initial, final = 0.123367 6.07569e-13 Final line search alpha, max atom move = 1 6.07569e-13 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88103 | 0.88103 | 0.88103 | 0.0 | 87.11 Neigh | 0.0072975 | 0.0072975 | 0.0072975 | 0.0 | 0.72 Comm | 0.029178 | 0.029178 | 0.029178 | 0.0 | 2.88 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.11 Other | | 0.09255 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702654 -306.47223 -306.47223 131.18336 118.16543 105.20909 170.17557 -306.47223 0 702700 -306.47295 -306.47295 2.5527005 2.7032499 2.3144141 2.6404377 -306.47295 0 702800 -306.47301 -306.47301 -0.10628961 0.72814199 0.1983357 -1.2453465 -306.47301 0 702900 -306.47301 -306.47301 -0.1784376 -0.50957777 -0.53500048 0.50926544 -306.47301 0 703000 -306.47301 -306.47301 0.097424971 0.032147345 0.27981091 -0.019683348 -306.47301 0 703100 -306.47301 -306.47301 -0.019404896 0.10492196 -0.069303893 -0.093832752 -306.47301 0 703200 -306.47301 -306.47301 -0.0053654416 0.0041844913 -0.0027515471 -0.017529269 -306.47301 0 703213 -306.47301 -306.47301 0.00026304 0.012693907 0.0029206829 -0.01482547 -306.47301 0 Loop time of 0.47788 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.472234849 -306.473009596 -306.473009596 Force two-norm initial, final = 0.286781 2.36168e-05 Force max component initial, final = 0.201189 1.75278e-05 Final line search alpha, max atom move = 1 1.75278e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4068 | 0.4068 | 0.4068 | 0.0 | 85.13 Neigh | 0.013363 | 0.013363 | 0.013363 | 0.0 | 2.80 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 3.03 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.10 Other | | 0.04262 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 703213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703213 -306.45232 -306.45232 171.60877 115.80028 101.76987 297.25615 -306.45232 0 703300 -306.45446 -306.45446 -5.8203748 -5.395584 -5.7705924 -6.294948 -306.45446 0 703400 -306.4545 -306.4545 1.3097887 0.89860653 0.84926183 2.1814976 -306.4545 0 703500 -306.4545 -306.4545 2.3463817 1.772761 1.749092 3.5172921 -306.4545 0 703600 -306.4545 -306.4545 0.063853814 0.38401252 -0.081167572 -0.1112835 -306.4545 0 703700 -306.4545 -306.4545 0.0049177623 0.011046718 -0.00015972031 0.0038662891 -306.4545 0 703800 -306.4545 -306.4545 0.001078624 0.00095940048 0.0030261518 -0.00074968029 -306.4545 0 703900 -306.4545 -306.4545 5.6939509e-05 5.6335514e-05 7.3515041e-05 4.0967972e-05 -306.4545 0 704000 -306.4545 -306.4545 -4.9895845e-09 -8.9218682e-09 -8.0171761e-10 -5.2451676e-09 -306.4545 0 704092 -306.4545 -306.4545 -8.6152118e-09 -1.3220654e-08 -7.0930071e-09 -5.5319747e-09 -306.4545 0 Loop time of 0.76906 on 1 procs for 879 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 = -306.452323088 -306.45450313 -306.45450313 Force two-norm initial, final = 0.419833 2.39358e-11 Force max component initial, final = 0.351518 1.56408e-11 Final line search alpha, max atom move = 1 1.56408e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63691 | 0.63691 | 0.63691 | 0.0 | 82.82 Neigh | 0.041145 | 0.041145 | 0.041145 | 0.0 | 5.35 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 3.00 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.11 Other | | 0.06699 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704092 -306.42659 -306.42659 189.06768 99.279718 92.281357 375.64196 -306.42659 0 704100 -306.42889 -306.42889 142.52161 226.50086 205.91821 -4.8542489 -306.42889 0 704200 -306.43009 -306.43009 -2.7332044 -9.5402529 1.6867288 -0.34608921 -306.43009 0 704300 -306.43012 -306.43012 -0.33092271 -0.29274746 -0.54880236 -0.15121832 -306.43012 0 704400 -306.43012 -306.43012 -0.51835462 -0.13173256 -0.46797475 -0.95535654 -306.43012 0 704500 -306.43012 -306.43012 0.17867 0.10661946 -0.032770906 0.46216144 -306.43012 0 704600 -306.43012 -306.43012 0.036693969 0.020351022 0.053631508 0.036099378 -306.43012 0 704700 -306.43012 -306.43012 -0.0001399467 -0.00074215238 -4.8205342e-05 0.00037051764 -306.43012 0 704800 -306.43012 -306.43012 -2.3417978e-07 -0.00015714777 0.00014331195 1.3133276e-05 -306.43012 0 704819 -306.43012 -306.43012 -5.3027538e-07 3.0458599e-06 3.5899838e-06 -8.2266698e-06 -306.43012 0 Loop time of 0.61495 on 1 procs for 727 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.4265868 -306.430121976 -306.430121976 Force two-norm initial, final = 0.506433 2.56521e-08 Force max component initial, final = 0.444373 9.73089e-09 Final line search alpha, max atom move = 1 9.73089e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51107 | 0.51107 | 0.51107 | 0.0 | 83.11 Neigh | 0.031248 | 0.031248 | 0.031248 | 0.0 | 5.08 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 3.13 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.10 Other | | 0.05263 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 79 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 : 704819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704819 -306.39993 -306.39993 184.09605 75.545752 76.266777 400.47561 -306.39993 0 704900 -306.40409 -306.40409 0.93197123 6.0635351 17.784059 -21.05168 -306.40409 0 705000 -306.40417 -306.40417 -0.13820109 -1.8963213 0.96403734 0.51768068 -306.40417 0 705100 -306.40417 -306.40417 -0.1613182 -0.78164397 -0.78703313 1.0847225 -306.40417 0 705200 -306.40417 -306.40417 -0.22980501 -0.2777045 -0.20696905 -0.20474148 -306.40417 0 705300 -306.40417 -306.40417 -0.0073183906 -0.009728096 -0.0017191171 -0.010507959 -306.40417 0 705400 -306.40417 -306.40417 1.0964557e-05 0.00015699738 -0.00026368423 0.00013958051 -306.40417 0 705500 -306.40417 -306.40417 -4.1783688e-07 5.7947673e-08 -2.8828967e-07 -1.0231687e-06 -306.40417 0 705600 -306.40417 -306.40417 -3.1322808e-09 -1.370027e-08 8.8659902e-09 -4.5625623e-09 -306.40417 0 705700 -306.40417 -306.40417 -1.2560535e-08 -2.4412017e-08 -1.7062031e-08 3.7924442e-09 -306.40417 0 705713 -306.40417 -306.40417 1.7542118e-08 -1.0412955e-08 2.0983966e-08 4.2055342e-08 -306.40417 0 Loop time of 0.775342 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.399929857 -306.404173054 -306.404173054 Force two-norm initial, final = 0.532526 5.85432e-11 Force max component initial, final = 0.473944 4.97652e-11 Final line search alpha, max atom move = 1 4.97652e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63328 | 0.63328 | 0.63328 | 0.0 | 81.68 Neigh | 0.050112 | 0.050112 | 0.050112 | 0.0 | 6.46 Comm | 0.024237 | 0.024237 | 0.024237 | 0.0 | 3.13 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.10 Other | | 0.0668 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 134 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 : 705713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705713 -306.37543 -306.37543 165.72605 52.02205 57.379206 387.77689 -306.37543 0 705800 -306.37966 -306.37966 -2.9633377 -4.4711233 -5.5184838 1.0995939 -306.37966 0 705900 -306.37968 -306.37968 1.7045216 0.82348358 2.2078245 2.0822567 -306.37968 0 706000 -306.37969 -306.37969 0.9222933 1.1786312 0.21703134 1.3712174 -306.37969 0 706100 -306.37969 -306.37969 -0.64566255 -0.078955242 -0.98483528 -0.87319712 -306.37969 0 706200 -306.37969 -306.37969 -0.038100118 0.077223195 -0.19065811 -0.00086543514 -306.37969 0 706300 -306.37969 -306.37969 -0.0011014798 0.0055303725 -0.011560764 0.0027259523 -306.37969 0 706400 -306.37969 -306.37969 -0.00035527632 0.0011310158 -0.0037696148 0.00157277 -306.37969 0 706500 -306.37969 -306.37969 -2.1702879e-07 -3.0774536e-07 -7.1142824e-07 3.6808724e-07 -306.37969 0 706539 -306.37969 -306.37969 6.9605579e-08 2.4215065e-08 1.5894212e-07 2.5659554e-08 -306.37969 0 Loop time of 0.702396 on 1 procs for 826 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.375433069 -306.379686844 -306.379686844 Force two-norm initial, final = 0.515015 3.78018e-10 Force max component initial, final = 0.4591 1.88241e-10 Final line search alpha, max atom move = 1 1.88241e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59165 | 0.59165 | 0.59165 | 0.0 | 84.23 Neigh | 0.027724 | 0.027724 | 0.027724 | 0.0 | 3.95 Comm | 0.021 | 0.021 | 0.021 | 0.0 | 2.99 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.06118 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 706539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706539 -306.35447 -306.35447 145.47451 37.198757 38.214209 361.01056 -306.35447 0 706600 -306.35826 -306.35826 17.626294 13.172629 22.598194 17.10806 -306.35826 0 706700 -306.35832 -306.35832 -1.1296251 -0.33899788 -0.95546113 -2.0944164 -306.35832 0 706800 -306.35832 -306.35832 -0.39684812 -0.77664546 -0.21378405 -0.20011486 -306.35832 0 706900 -306.35832 -306.35832 -0.071958129 -0.093863456 -0.080718031 -0.041292901 -306.35832 0 707000 -306.35832 -306.35832 0.049456983 0.060324596 0.065532579 0.022513773 -306.35832 0 707100 -306.35832 -306.35832 6.1778163e-05 -0.00057568337 0.00019830082 0.00056271704 -306.35832 0 707200 -306.35832 -306.35832 2.080071e-06 1.6007732e-05 2.8291226e-06 -1.2596642e-05 -306.35832 0 707300 -306.35832 -306.35832 -1.1521469e-07 -7.3279105e-07 -1.256492e-06 1.643639e-06 -306.35832 0 707321 -306.35832 -306.35832 2.1310602e-09 9.62999e-08 -3.1190369e-08 -5.8716351e-08 -306.35832 0 Loop time of 0.682835 on 1 procs for 782 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 = -306.35447337 -306.358321017 -306.358321017 Force two-norm initial, final = 0.480554 2.0767e-10 Force max component initial, final = 0.427565 1.14099e-10 Final line search alpha, max atom move = 1 1.14099e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57406 | 0.57406 | 0.57406 | 0.0 | 84.07 Neigh | 0.02683 | 0.02683 | 0.02683 | 0.0 | 3.93 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 2.99 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.11 Other | | 0.06062 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 707321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707321 -306.3374 -306.3374 137.72778 52.446315 19.550669 341.18637 -306.3374 0 707400 -306.34069 -306.34069 19.724482 -7.0905053 59.381753 6.882199 -306.34069 0 707500 -306.34074 -306.34074 1.5862213 1.9501797 1.7052438 1.1032404 -306.34074 0 707600 -306.34074 -306.34074 0.34299699 0.63885699 -0.063410163 0.45354414 -306.34074 0 707700 -306.34074 -306.34074 0.027383341 0.01965434 -0.16580354 0.22829922 -306.34074 0 707800 -306.34074 -306.34074 0.0030979333 0.0012548495 0.0016179635 0.0064209868 -306.34074 0 707900 -306.34074 -306.34074 0.050551598 0.076205693 0.052492136 0.022956966 -306.34074 0 708000 -306.34074 -306.34074 0.010892187 0.017457902 0.014927858 0.00029080119 -306.34074 0 708100 -306.34074 -306.34074 -4.0542757e-08 1.3063769e-05 -3.375484e-06 -9.8099134e-06 -306.34074 0 708200 -306.34074 -306.34074 -1.0711661e-08 -1.0469011e-08 -6.7744447e-09 -1.4891527e-08 -306.34074 0 708300 -306.34074 -306.34074 3.4232603e-09 2.2271361e-09 6.6775993e-09 1.3650454e-09 -306.34074 0 708331 -306.34074 -306.34074 -2.0302006e-11 3.9516306e-10 5.7397568e-10 -1.0300448e-09 -306.34074 0 Loop time of 0.872749 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.337403866 -306.340737341 -306.340737341 Force two-norm initial, final = 0.455231 1.85338e-12 Force max component initial, final = 0.404214 1.22025e-12 Final line search alpha, max atom move = 1 1.22025e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74452 | 0.74452 | 0.74452 | 0.0 | 85.31 Neigh | 0.023067 | 0.023067 | 0.023067 | 0.0 | 2.64 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 2.93 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.11 Other | | 0.07849 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708331 -306.33242 -306.33242 84.456675 47.692877 -9.8933161 215.57046 -306.33242 0 708400 -306.33289 -306.33289 11.788559 8.2679011 15.600891 11.496886 -306.33289 0 708500 -306.33291 -306.33291 -0.16724374 0.36881531 0.95866058 -1.8292071 -306.33291 0 708600 -306.33291 -306.33291 0.12658273 -0.21494018 0.12973715 0.46495124 -306.33291 0 708700 -306.33291 -306.33291 0.062449524 0.070487661 0.059196257 0.057664654 -306.33291 0 708800 -306.33291 -306.33291 0.00011339338 0.00050888883 0.00033821494 -0.00050692364 -306.33291 0 Loop time of 0.396279 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.332418695 -306.332914288 -306.332914288 Force two-norm initial, final = 0.268278 1.00269e-06 Force max component initial, final = 0.255468 6.03171e-07 Final line search alpha, max atom move = 1 6.03171e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33137 | 0.33137 | 0.33137 | 0.0 | 83.62 Neigh | 0.018701 | 0.018701 | 0.018701 | 0.0 | 4.72 Comm | 0.011879 | 0.011879 | 0.011879 | 0.0 | 3.00 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.10 Other | | 0.03386 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 46 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 : 708800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708800 -306.31776 -306.31776 154.30868 100.37801 27.393183 335.15484 -306.31776 0 708900 -306.32063 -306.32063 -27.711475 -11.62104 -27.497337 -44.016049 -306.32063 0 709000 -306.32064 -306.32064 -2.1199037 -3.63169 -1.6696011 -1.0584199 -306.32064 0 709100 -306.32064 -306.32064 0.090534737 -0.18513325 0.23667181 0.22006564 -306.32064 0 709200 -306.32064 -306.32064 0.00012758109 -0.00022506391 0.0016973665 -0.0010895593 -306.32064 0 709300 -306.32064 -306.32064 6.1462835e-05 0.00011967663 7.8622815e-05 -1.3910946e-05 -306.32064 0 709400 -306.32064 -306.32064 7.1063669e-07 5.8311712e-07 5.4989755e-07 9.9889541e-07 -306.32064 0 709498 -306.32064 -306.32064 8.1157222e-08 -1.5752707e-08 2.4502171e-07 1.4202667e-08 -306.32064 0 Loop time of 0.58566 on 1 procs for 698 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.317759568 -306.320642887 -306.320642887 Force two-norm initial, final = 0.454993 3.02479e-10 Force max component initial, final = 0.397247 2.90519e-10 Final line search alpha, max atom move = 1 2.90519e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49225 | 0.49225 | 0.49225 | 0.0 | 84.05 Neigh | 0.024615 | 0.024615 | 0.024615 | 0.0 | 4.20 Comm | 0.017866 | 0.017866 | 0.017866 | 0.0 | 3.05 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.10 Other | | 0.05022 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 709498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709498 -306.30932 -306.30932 154.23033 130.75973 5.9742741 325.957 -306.30932 0 709500 -306.30945 -306.30945 -16.878257 -1.3038879 48.06399 -97.394873 -306.30945 0 709600 -306.31162 -306.31162 10.17989 8.1505851 12.693478 9.6956078 -306.31162 0 709700 -306.31163 -306.31163 -0.065836036 -0.059624689 -0.16498812 0.027104696 -306.31163 0 709800 -306.31163 -306.31163 -0.28829555 -0.41074395 -0.22125655 -0.23288617 -306.31163 0 709900 -306.31163 -306.31163 0.053550677 0.074401287 0.0056314612 0.080619284 -306.31163 0 710000 -306.31163 -306.31163 0.0013431218 0.0012836404 0.0016197797 0.0011259452 -306.31163 0 710012 -306.31163 -306.31163 9.4392161e-05 0.00020155216 5.6698653e-05 2.4925666e-05 -306.31163 0 Loop time of 0.461147 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.309322778 -306.31162824 -306.31162824 Force two-norm initial, final = 0.446999 6.39404e-07 Force max component initial, final = 0.386464 2.39014e-07 Final line search alpha, max atom move = 1 2.39014e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38873 | 0.38873 | 0.38873 | 0.0 | 84.30 Neigh | 0.017342 | 0.017342 | 0.017342 | 0.0 | 3.76 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 2.92 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.10 Other | | 0.04105 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 710012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710012 -306.30343 -306.30343 145.70376 143.22248 -13.210846 307.09963 -306.30343 0 710100 -306.30512 -306.30512 4.126814 -3.2206741 0.61881646 14.9823 -306.30512 0 710200 -306.30515 -306.30515 -1.562719 0.21056301 -3.3605103 -1.5382097 -306.30515 0 710300 -306.30515 -306.30515 -0.70135771 -1.0729195 0.30328113 -1.3344347 -306.30515 0 710400 -306.30515 -306.30515 -0.33594103 -0.3674704 -0.34462075 -0.29573194 -306.30515 0 710500 -306.30515 -306.30515 -0.0020218601 -0.0035020107 -0.0016205493 -0.00094302038 -306.30515 0 710600 -306.30515 -306.30515 2.4667868e-05 6.3350028e-05 4.2300832e-05 -3.1647256e-05 -306.30515 0 710700 -306.30515 -306.30515 -3.8851939e-05 -0.00010184467 -2.6564234e-05 1.1853092e-05 -306.30515 0 710800 -306.30515 -306.30515 -2.3101936e-08 2.3208903e-07 -4.9239105e-08 -2.5215573e-07 -306.30515 0 710900 -306.30515 -306.30515 -2.3458572e-08 -8.505249e-09 -2.0815487e-08 -4.1054978e-08 -306.30515 0 711000 -306.30515 -306.30515 -2.608955e-09 -3.6559658e-09 -5.1118226e-09 9.4092346e-10 -306.30515 0 711008 -306.30515 -306.30515 -4.3644558e-10 1.1374749e-09 -6.6891707e-11 -2.3799199e-09 -306.30515 0 Loop time of 0.8567 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303429506 -306.305153706 -306.305153706 Force two-norm initial, final = 0.424923 4.9979e-12 Force max component initial, final = 0.364213 2.82251e-12 Final line search alpha, max atom move = 1 2.82251e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72519 | 0.72519 | 0.72519 | 0.0 | 84.65 Neigh | 0.029024 | 0.029024 | 0.029024 | 0.0 | 3.39 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 3.05 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.10 Other | | 0.07538 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 711008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711008 -306.2994 -306.2994 127.31481 136.02859 -26.634027 272.54988 -306.2994 0 711100 -306.30055 -306.30055 -1.7088555 -9.3678364 -7.7375717 11.978842 -306.30055 0 711200 -306.30057 -306.30057 -0.11100183 -1.1687517 -0.17452713 1.0102734 -306.30057 0 711300 -306.30057 -306.30057 1.6463849 2.7254121 1.1275677 1.0861748 -306.30057 0 711400 -306.30057 -306.30057 -0.31170511 -0.34223534 -0.35991162 -0.23296836 -306.30057 0 711500 -306.30057 -306.30057 -0.038518125 -0.18757596 0.13871035 -0.066688759 -306.30057 0 711600 -306.30057 -306.30057 -0.038031268 -0.14684789 -0.02930987 0.062063958 -306.30057 0 711700 -306.30057 -306.30057 -0.0078947634 -0.0032693146 -0.020882718 0.00046774199 -306.30057 0 711800 -306.30057 -306.30057 -0.00010619958 -0.00041507147 0.0039387076 -0.0038422349 -306.30057 0 711900 -306.30057 -306.30057 3.9473581e-07 3.0290248e-06 -4.4678877e-07 -1.3980286e-06 -306.30057 0 712000 -306.30057 -306.30057 1.8883014e-07 1.7119999e-07 2.4319257e-07 1.5209784e-07 -306.30057 0 712020 -306.30057 -306.30057 3.9911622e-08 4.6760961e-08 3.0438109e-08 4.2535795e-08 -306.30057 0 Loop time of 0.876397 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299399737 -306.300567436 -306.300567436 Force two-norm initial, final = 0.379014 9.48091e-11 Force max component initial, final = 0.323324 5.54776e-11 Final line search alpha, max atom move = 1 5.54776e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75172 | 0.75172 | 0.75172 | 0.0 | 85.77 Neigh | 0.018731 | 0.018731 | 0.018731 | 0.0 | 2.14 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 2.95 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.11 Other | | 0.07894 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 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 : 712020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712020 -306.29673 -306.29673 100.00982 112.66502 -33.049725 220.41417 -306.29673 0 712100 -306.2974 -306.2974 -0.9085204 1.822757 4.7564364 -9.3047546 -306.2974 0 712200 -306.29741 -306.29741 -0.135264 0.8913773 -1.1248303 -0.17233895 -306.29741 0 712300 -306.29741 -306.29741 -0.12872245 -0.0035515039 0.013933617 -0.39654947 -306.29741 0 712400 -306.29741 -306.29741 0.31051352 0.27948566 0.48698071 0.1650742 -306.29741 0 712429 -306.29741 -306.29741 -0.020299059 -0.016139971 -0.022222761 -0.022534445 -306.29741 0 Loop time of 0.371835 on 1 procs for 409 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 = -306.296732347 -306.297411191 -306.297411191 Force two-norm initial, final = 0.307345 4.78904e-05 Force max component initial, final = 0.261536 2.67382e-05 Final line search alpha, max atom move = 1 2.67382e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31471 | 0.31471 | 0.31471 | 0.0 | 84.64 Neigh | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.36 Comm | 0.011214 | 0.011214 | 0.011214 | 0.0 | 3.02 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.10 Other | | 0.03296 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712429 -306.29521 -306.29521 72.253288 87.220059 -33.065426 162.60523 -306.29521 0 712500 -306.29553 -306.29553 -0.75713737 2.0593609 -0.49097161 -3.8398014 -306.29553 0 712600 -306.29553 -306.29553 -0.19332106 -0.21550944 -0.1904636 -0.17399015 -306.29553 0 712700 -306.29553 -306.29553 -0.045107219 0.11621786 -0.084782671 -0.16675685 -306.29553 0 712800 -306.29553 -306.29553 0.0032033732 0.053579822 0.0015437636 -0.045513466 -306.29553 0 712900 -306.29553 -306.29553 -0.0073580188 -0.069570419 0.018441635 0.029054728 -306.29553 0 712932 -306.29553 -306.29553 -0.016212313 -0.016636646 0.020840751 -0.052841043 -306.29553 0 Loop time of 0.447401 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295209966 -306.295532913 -306.295532913 Force two-norm initial, final = 0.228898 7.28819e-05 Force max component initial, final = 0.192976 6.27093e-05 Final line search alpha, max atom move = 1 6.27093e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37685 | 0.37685 | 0.37685 | 0.0 | 84.23 Neigh | 0.01768 | 0.01768 | 0.01768 | 0.0 | 3.95 Comm | 0.013357 | 0.013357 | 0.013357 | 0.0 | 2.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.10 Other | | 0.03897 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 712932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712932 -306.2946 -306.2946 45.144544 63.818019 -29.943836 101.55945 -306.2946 0 713000 -306.2947 -306.2947 5.3500365 3.6166223 6.7954866 5.6380008 -306.2947 0 713100 -306.29471 -306.29471 0.0044751261 0.039055646 0.019686456 -0.045316723 -306.29471 0 713200 -306.29471 -306.29471 0.03272606 0.047380885 0.11431252 -0.063515226 -306.29471 0 713300 -306.29471 -306.29471 0.14005097 0.23248398 0.12017478 0.067494169 -306.29471 0 713400 -306.29471 -306.29471 -0.0062745238 -0.0046811713 -0.0042675731 -0.0098748272 -306.29471 0 713500 -306.29471 -306.29471 -2.6954941e-06 -1.4550529e-05 -3.543429e-05 4.1898336e-05 -306.29471 0 713570 -306.29471 -306.29471 -9.6429511e-08 -1.9795262e-07 -1.0638502e-07 1.5049105e-08 -306.29471 0 Loop time of 0.550017 on 1 procs for 638 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294603665 -306.294706326 -306.294706326 Force two-norm initial, final = 0.14928 6.66352e-10 Force max component initial, final = 0.120543 2.34956e-10 Final line search alpha, max atom move = 1 2.34956e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47306 | 0.47306 | 0.47306 | 0.0 | 86.01 Neigh | 0.012103 | 0.012103 | 0.012103 | 0.0 | 2.20 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.87 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.11 Other | | 0.04841 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 713570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713570 -306.29456 -306.29456 16.314244 38.628026 -24.788256 35.102962 -306.29456 0 713600 -306.29457 -306.29457 0.12270452 0.12840288 0.6010808 -0.36137013 -306.29457 0 713700 -306.29457 -306.29457 0.67374193 0.68099197 1.2888101 0.051423703 -306.29457 0 713800 -306.29457 -306.29457 0.43650898 0.88454892 -0.28726946 0.71224748 -306.29457 0 713900 -306.29457 -306.29457 0.26638923 -0.11801348 0.23373202 0.68344915 -306.29457 0 714000 -306.29457 -306.29457 0.043701042 0.37934743 -0.16047214 -0.087772171 -306.29457 0 714100 -306.29457 -306.29457 0.0009567117 0.00097617622 0.00095929178 0.00093466709 -306.29457 0 714200 -306.29457 -306.29457 0.0004401025 0.00044950081 0.00039097691 0.00047982979 -306.29457 0 714300 -306.29457 -306.29457 6.6694828e-07 2.295071e-06 -1.7901658e-05 1.7607432e-05 -306.29457 0 714327 -306.29457 -306.29457 2.2683627e-07 6.0576983e-06 -3.2875703e-07 -5.0484325e-06 -306.29457 0 Loop time of 0.623355 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294562925 -306.294574931 -306.294574931 Force two-norm initial, final = 0.0690621 9.43208e-09 Force max component initial, final = 0.045852 7.19039e-09 Final line search alpha, max atom move = 1 7.19039e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5461 | 0.5461 | 0.5461 | 0.0 | 87.61 Neigh | 0.0028586 | 0.0028586 | 0.0028586 | 0.0 | 0.46 Comm | 0.017939 | 0.017939 | 0.017939 | 0.0 | 2.88 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.11 Other | | 0.05564 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714327 -306.29512 -306.29512 -16.779098 8.3739242 -19.479415 -39.231802 -306.29512 0 714400 -306.29519 -306.29519 -2.391936 -4.3103926 0.6350571 -3.5004725 -306.29519 0 714500 -306.29519 -306.29519 -1.0675844 -0.39274249 -0.7584544 -2.0515562 -306.29519 0 714600 -306.29519 -306.29519 -0.55354214 0.25786494 -0.76744787 -1.1510435 -306.29519 0 714700 -306.29519 -306.29519 0.0096018221 0.050723534 0.038619085 -0.060537153 -306.29519 0 714800 -306.29519 -306.29519 0.083670547 0.15030042 0.045847864 0.054863352 -306.29519 0 714900 -306.29519 -306.29519 0.102573 0.14125002 0.075346948 0.091122038 -306.29519 0 715000 -306.29519 -306.29519 0.0093595385 0.010574206 0.0091724926 0.008331917 -306.29519 0 715029 -306.29519 -306.29519 -0.0057263409 -0.0051595227 -0.0060864937 -0.0059330063 -306.29519 0 Loop time of 0.593464 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 = -306.295123741 -306.295187451 -306.295187451 Force two-norm initial, final = 0.0598811 2.02898e-05 Force max component initial, final = 0.0465698 7.22482e-06 Final line search alpha, max atom move = 1 7.22482e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5185 | 0.5185 | 0.5185 | 0.0 | 87.37 Neigh | 0.0044577 | 0.0044577 | 0.0044577 | 0.0 | 0.75 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 2.88 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.0527 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715029 -306.29664 -306.29664 -56.428618 -30.461916 -15.77454 -123.0494 -306.29664 0 715100 -306.29693 -306.29693 7.4713876 7.0878437 5.1981323 10.128187 -306.29693 0 715200 -306.29693 -306.29693 0.59494177 0.52301643 0.65523185 0.60657703 -306.29693 0 715300 -306.29693 -306.29693 -0.0028099929 -0.0021857246 -0.038702454 0.0324582 -306.29693 0 715353 -306.29693 -306.29693 0.0027355212 0.0048328266 -0.013400665 0.016774402 -306.29693 0 Loop time of 0.287451 on 1 procs for 324 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296640007 -306.296934813 -306.296934813 Force two-norm initial, final = 0.161165 2.66615e-05 Force max component initial, final = 0.146059 1.99112e-05 Final line search alpha, max atom move = 1 1.99112e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2328 | 0.2328 | 0.2328 | 0.0 | 80.99 Neigh | 0.021964 | 0.021964 | 0.021964 | 0.0 | 7.64 Comm | 0.0088878 | 0.0088878 | 0.0088878 | 0.0 | 3.09 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.10 Other | | 0.02346 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 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 : 715353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715353 -306.29937 -306.29937 -103.10282 -78.115859 -15.219713 -215.97288 -306.29937 0 715400 -306.30009 -306.30009 -8.4119646 -13.338635 -24.79613 12.898871 -306.30009 0 715500 -306.30013 -306.30013 7.6531105 5.4562479 8.9051845 8.5978991 -306.30013 0 715600 -306.30013 -306.30013 -0.030785443 -0.47400133 -0.28546877 0.66711377 -306.30013 0 715700 -306.30013 -306.30013 -0.075714931 -0.12933338 -0.049033095 -0.04877832 -306.30013 0 715800 -306.30013 -306.30013 -0.00047795279 8.4023057e-06 -0.0017229314 0.00028067077 -306.30013 0 715900 -306.30013 -306.30013 -6.6331723e-05 -0.00010499589 -6.2311795e-05 -3.1687481e-05 -306.30013 0 715907 -306.30013 -306.30013 6.026785e-05 0.00010700434 6.7605708e-05 6.1934986e-06 -306.30013 0 Loop time of 0.492245 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299372312 -306.300132211 -306.300132211 Force two-norm initial, final = 0.285393 2.04163e-07 Force max component initial, final = 0.256331 1.26981e-07 Final line search alpha, max atom move = 1 1.26981e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40922 | 0.40922 | 0.40922 | 0.0 | 83.13 Neigh | 0.025761 | 0.025761 | 0.025761 | 0.0 | 5.23 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 2.99 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.10 Other | | 0.04197 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 715907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715907 -306.30396 -306.30396 -150.39476 -121.76615 -18.9497 -310.46843 -306.30396 0 716000 -306.3054 -306.3054 -6.4466083 -4.357818 -7.3799243 -7.6020826 -306.3054 0 716100 -306.30544 -306.30544 0.87047868 1.4962613 0.22515816 0.89001655 -306.30544 0 716200 -306.30544 -306.30544 -0.062242841 -0.24795971 -0.028728905 0.089960089 -306.30544 0 716300 -306.30544 -306.30544 0.00027436573 -0.00035107534 0.00016445474 0.0010097178 -306.30544 0 716355 -306.30544 -306.30544 0.0036176717 0.0034462221 0.0040203076 0.0033864854 -306.30544 0 Loop time of 0.412646 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.30396452 -306.305441459 -306.305441459 Force two-norm initial, final = 0.411621 7.48414e-06 Force max component initial, final = 0.368411 4.76876e-06 Final line search alpha, max atom move = 1 4.76876e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32989 | 0.32989 | 0.32989 | 0.0 | 79.94 Neigh | 0.035779 | 0.035779 | 0.035779 | 0.0 | 8.67 Comm | 0.013251 | 0.013251 | 0.013251 | 0.0 | 3.21 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.09 Other | | 0.03327 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 716355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716355 -306.31186 -306.31186 -191.61214 -150.70925 -27.063199 -397.06398 -306.31186 0 716400 -306.31403 -306.31403 23.537722 60.399119 -37.260027 47.474073 -306.31403 0 716500 -306.31426 -306.31426 -0.90900837 0.42394478 1.241322 -4.3922919 -306.31426 0 716600 -306.31426 -306.31426 0.51937604 1.2641755 -0.13200005 0.42595265 -306.31426 0 716700 -306.31427 -306.31427 -0.39816086 -1.3284526 0.098346272 0.035623743 -306.31427 0 716800 -306.31427 -306.31427 -0.17392287 -0.02557119 0.10398845 -0.60018585 -306.31427 0 716900 -306.31427 -306.31427 0.0014150323 0.018137624 -0.024640126 0.010747599 -306.31427 0 717000 -306.31427 -306.31427 -2.2695889e-05 0.00022016779 -0.00037080013 8.2544678e-05 -306.31427 0 717100 -306.31427 -306.31427 -1.44717e-07 3.1560611e-06 1.4018103e-06 -4.9920224e-06 -306.31427 0 717200 -306.31427 -306.31427 -3.4669403e-08 -3.122126e-08 -4.6301689e-08 -2.6485259e-08 -306.31427 0 717298 -306.31427 -306.31427 5.5899103e-09 8.7442743e-09 1.1647147e-08 -3.6216901e-09 -306.31427 0 Loop time of 0.809013 on 1 procs for 943 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311860818 -306.314266793 -306.314266793 Force two-norm initial, final = 0.523684 1.82264e-11 Force max component initial, final = 0.471032 1.38099e-11 Final line search alpha, max atom move = 1 1.38099e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68995 | 0.68995 | 0.68995 | 0.0 | 85.28 Neigh | 0.025335 | 0.025335 | 0.025335 | 0.0 | 3.13 Comm | 0.023801 | 0.023801 | 0.023801 | 0.0 | 2.94 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.06891 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717298 -306.32519 -306.32519 -225.08572 -159.13836 -40.200862 -475.91793 -306.32519 0 717300 -306.32538 -306.32538 -40.758208 -62.440777 -87.208188 27.374342 -306.32538 0 717400 -306.32868 -306.32868 5.5301483 0.96914058 22.71767 -7.0963654 -306.32868 0 717500 -306.32871 -306.32871 1.1624766 1.6365207 0.66459404 1.1863151 -306.32871 0 717600 -306.32871 -306.32871 -0.0017012613 -0.098400654 0.070791362 0.022505508 -306.32871 0 717700 -306.32871 -306.32871 0.026117872 0.049528457 -0.019358504 0.048183663 -306.32871 0 717774 -306.32871 -306.32871 0.0012193836 0.0014341646 0.0010745043 0.0011494817 -306.32871 0 Loop time of 0.461792 on 1 procs for 476 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 = -306.325190344 -306.328708008 -306.328708008 Force two-norm initial, final = 0.619878 2.73949e-06 Force max component initial, final = 0.564367 1.70008e-06 Final line search alpha, max atom move = 1 1.70008e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36544 | 0.36544 | 0.36544 | 0.0 | 79.13 Neigh | 0.043641 | 0.043641 | 0.043641 | 0.0 | 9.45 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 3.14 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.09 Other | | 0.03769 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 99 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717774 -306.3466 -306.3466 -252.45433 -147.51624 -58.481996 -551.36476 -306.3466 0 717800 -306.35072 -306.35072 -46.644052 -30.419222 -47.296077 -62.216857 -306.35072 0 717900 -306.35135 -306.35135 -2.5871528 -0.61443002 -4.8045949 -2.3424335 -306.35135 0 718000 -306.35139 -306.35139 0.037868163 -0.27148286 0.29904067 0.086046679 -306.35139 0 718100 -306.35139 -306.35139 0.68893579 1.2258779 -0.25534641 1.0962759 -306.35139 0 718200 -306.35139 -306.35139 0.01362537 -0.021154646 -0.0074847304 0.069515486 -306.35139 0 718300 -306.35139 -306.35139 0.002573307 -0.020734248 -0.02071003 0.049164199 -306.35139 0 718400 -306.35139 -306.35139 0.0023380469 0.00273253 0.00052009901 0.0037615118 -306.35139 0 718500 -306.35139 -306.35139 1.1625825e-07 -8.8054647e-05 9.5412234e-05 -7.0088129e-06 -306.35139 0 718600 -306.35139 -306.35139 -6.2318133e-09 1.094617e-07 -1.5629816e-07 2.8141013e-08 -306.35139 0 718700 -306.35139 -306.35139 2.9791058e-08 8.3005702e-08 -2.2425813e-08 2.8793284e-08 -306.35139 0 718800 -306.35139 -306.35139 1.3115006e-09 -2.5280512e-10 2.2469951e-09 1.9403119e-09 -306.35139 0 718831 -306.35139 -306.35139 -1.1974397e-09 -1.9350038e-09 -1.4915403e-09 -1.6577495e-10 -306.35139 0 Loop time of 0.972429 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.34659985 -306.351392576 -306.351392576 Force two-norm initial, final = 0.707119 3.49616e-12 Force max component initial, final = 0.653548 2.29255e-12 Final line search alpha, max atom move = 1 2.29255e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8152 | 0.8152 | 0.8152 | 0.0 | 83.83 Neigh | 0.044283 | 0.044283 | 0.044283 | 0.0 | 4.55 Comm | 0.028448 | 0.028448 | 0.028448 | 0.0 | 2.93 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.10 Other | | 0.08335 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 718831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718831 -306.37876 -306.37876 -276.33006 -127.3776 -79.561421 -622.05117 -306.37876 0 718900 -306.38456 -306.38456 -5.2184695 -4.2429396 -3.9084928 -7.5039762 -306.38456 0 719000 -306.38485 -306.38485 -4.1161607 -1.8575233 -3.942404 -6.5485549 -306.38485 0 719100 -306.38486 -306.38486 -1.3029529 -2.1202262 -0.38673436 -1.401898 -306.38486 0 719200 -306.38486 -306.38486 -0.17310951 -0.53393253 0.82159205 -0.80698804 -306.38486 0 719300 -306.38486 -306.38486 0.03724442 0.058972265 0.033662791 0.019098203 -306.38486 0 719400 -306.38486 -306.38486 -8.2997414e-05 -0.00030716945 0.00095953129 -0.00090135408 -306.38486 0 719469 -306.38486 -306.38486 -7.9803372e-06 -2.8564329e-05 -5.918699e-07 5.2151875e-06 -306.38486 0 Loop time of 0.594473 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 = -306.378756803 -306.384858376 -306.384858376 Force two-norm initial, final = 0.789023 8.33511e-08 Force max component initial, final = 0.736968 3.38221e-08 Final line search alpha, max atom move = 1 3.38221e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48504 | 0.48504 | 0.48504 | 0.0 | 81.59 Neigh | 0.041631 | 0.041631 | 0.041631 | 0.0 | 7.00 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 3.07 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.10 Other | | 0.04887 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 719469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719469 -306.42306 -306.42306 -296.094 -117.7573 -97.101339 -673.42336 -306.42306 0 719500 -306.42959 -306.42959 99.271214 155.08131 92.64633 50.085998 -306.42959 0 719600 -306.43013 -306.43013 -4.634972 9.9948493 2.8435309 -26.743296 -306.43013 0 719700 -306.43014 -306.43014 0.26608908 0.4385522 0.37324078 -0.013525729 -306.43014 0 719800 -306.43014 -306.43014 0.45840043 0.68095434 -0.13689244 0.83113941 -306.43014 0 719900 -306.43014 -306.43014 -0.13780762 0.17735802 -0.24509609 -0.34568479 -306.43014 0 720000 -306.43014 -306.43014 -0.57189416 -0.7921114 -0.25267007 -0.67090102 -306.43014 0 720100 -306.43014 -306.43014 -0.082616309 0.12586304 0.11995903 -0.49367099 -306.43014 0 720200 -306.43014 -306.43014 -0.011037381 0.15437206 -0.13128247 -0.056201733 -306.43014 0 720231 -306.43014 -306.43014 0.025310024 0.0060752154 0.0467227 0.023132155 -306.43014 0 Loop time of 0.679856 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 = -306.42306371 -306.430142982 -306.430142982 Force two-norm initial, final = 0.851732 7.90268e-05 Force max component initial, final = 0.797403 5.52877e-05 Final line search alpha, max atom move = 1 5.52877e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57642 | 0.57642 | 0.57642 | 0.0 | 84.79 Neigh | 0.02502 | 0.02502 | 0.02502 | 0.0 | 3.68 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 2.89 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.05795 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 720231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720231 -306.47811 -306.47811 -303.15435 -112.44301 -108.3833 -688.63675 -306.47811 0 720300 -306.48524 -306.48524 -25.371545 -36.884254 -13.179509 -26.050874 -306.48524 0 720400 -306.48541 -306.48541 -0.65924923 -0.97526101 -0.51138886 -0.49109784 -306.48541 0 720500 -306.48541 -306.48541 2.6075242 3.4968496 1.3733601 2.9523628 -306.48541 0 720600 -306.48541 -306.48541 -0.092591906 0.95025695 -0.79183005 -0.43620262 -306.48541 0 720700 -306.48542 -306.48542 -0.0025717943 -0.00026719858 -0.00050023691 -0.0069479475 -306.48542 0 720792 -306.48542 -306.48542 0.0012650429 0.0015699729 0.0012792008 0.00094595496 -306.48542 0 Loop time of 0.515692 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.478112302 -306.48541509 -306.48541509 Force two-norm initial, final = 0.871631 3.08693e-06 Force max component initial, final = 0.814975 1.85682e-06 Final line search alpha, max atom move = 1 1.85682e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42423 | 0.42423 | 0.42423 | 0.0 | 82.26 Neigh | 0.032457 | 0.032457 | 0.032457 | 0.0 | 6.29 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 3.00 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.10 Other | | 0.04293 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 720792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720792 -306.53925 -306.53925 -294.33892 -105.4026 -116.44793 -661.16624 -306.53925 0 720800 -306.54361 -306.54361 25.06082 -81.721153 -64.096662 221.00028 -306.54361 0 720900 -306.54577 -306.54577 -37.765865 -36.599835 -29.462086 -47.235675 -306.54577 0 721000 -306.54582 -306.54582 1.9262893 3.3228115 3.5314557 -1.0753993 -306.54582 0 721100 -306.54582 -306.54582 0.71203897 0.90114725 1.5071153 -0.27214561 -306.54582 0 721200 -306.54582 -306.54582 -0.013879162 0.094774186 -0.067182742 -0.06922893 -306.54582 0 721300 -306.54582 -306.54582 -0.0064827753 0.018732218 -0.023650231 -0.014530312 -306.54582 0 721355 -306.54582 -306.54582 0.0033309485 0.017043378 -0.012536959 0.0054864264 -306.54582 0 Loop time of 0.511484 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.53925476 -306.545819876 -306.545819876 Force two-norm initial, final = 0.839056 3.41372e-05 Force max component initial, final = 0.782064 2.01475e-05 Final line search alpha, max atom move = 1 2.01475e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42254 | 0.42254 | 0.42254 | 0.0 | 82.61 Neigh | 0.030458 | 0.030458 | 0.030458 | 0.0 | 5.95 Comm | 0.015636 | 0.015636 | 0.015636 | 0.0 | 3.06 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.11 Other | | 0.04218 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 721355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721355 -306.59907 -306.59907 -269.92012 -101.65789 -122.75825 -585.34423 -306.59907 0 721400 -306.60371 -306.60371 40.597378 90.32287 18.786564 12.6827 -306.60371 0 721500 -306.60401 -306.60401 10.233188 8.0653077 12.708304 9.9259528 -306.60401 0 721600 -306.60402 -306.60402 3.0341753 4.4620048 3.6064942 1.0340271 -306.60402 0 721700 -306.60402 -306.60402 0.10991766 0.55464875 0.0064780577 -0.23137384 -306.60402 0 721800 -306.60402 -306.60402 0.18227372 -0.18295262 0.27720271 0.45257106 -306.60402 0 721900 -306.60402 -306.60402 0.087444701 0.0052567562 0.12548778 0.13158957 -306.60402 0 722000 -306.60402 -306.60402 0.092620486 0.16350772 0.019536372 0.094817364 -306.60402 0 722100 -306.60402 -306.60402 -0.033394644 -0.036182293 -0.024980378 -0.039021261 -306.60402 0 722200 -306.60402 -306.60402 -0.0025104989 -0.0026656289 -0.0023022321 -0.0025636357 -306.60402 0 722300 -306.60402 -306.60402 -1.2234497e-06 -1.6954344e-06 7.2274529e-07 -2.6976599e-06 -306.60402 0 722395 -306.60402 -306.60402 -1.8273459e-09 -2.9987069e-08 1.3497215e-08 1.1007817e-08 -306.60402 0 Loop time of 0.918337 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.599067576 -306.604017654 -306.604017654 Force two-norm initial, final = 0.748357 7.14646e-11 Force max component initial, final = 0.692062 3.5435e-11 Final line search alpha, max atom move = 1 3.5435e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77164 | 0.77164 | 0.77164 | 0.0 | 84.03 Neigh | 0.040716 | 0.040716 | 0.040716 | 0.0 | 4.43 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 3.00 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.10 Other | | 0.07731 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 722395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722395 -306.64875 -306.64875 -228.87198 -102.11751 -124.66979 -459.82863 -306.64875 0 722400 -306.65048 -306.65048 83.980434 -126.32649 -73.74751 452.0153 -306.65048 0 722500 -306.65163 -306.65163 -14.652891 -14.749944 -15.456847 -13.75188 -306.65163 0 722600 -306.65165 -306.65165 -4.0571199 -6.8520314 -4.011469 -1.3078594 -306.65165 0 722700 -306.65165 -306.65165 -1.1250707 1.1756631 -1.9632322 -2.5876429 -306.65165 0 722800 -306.65165 -306.65165 -0.018176325 -0.016093947 -0.050416129 0.011981101 -306.65165 0 722900 -306.65165 -306.65165 -0.003336818 -0.0029275471 -0.008222602 0.0011396953 -306.65165 0 723000 -306.65165 -306.65165 -0.0093593956 -0.0069403787 -0.011662678 -0.00947513 -306.65165 0 723100 -306.65165 -306.65165 2.9545463e-06 0.00061220887 -3.1645286e-05 -0.00057169995 -306.65165 0 723148 -306.65165 -306.65165 -0.0002271573 -0.00028305109 -0.0003799713 -1.8449533e-05 -306.65165 0 Loop time of 0.680493 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.648752955 -306.651650717 -306.651650717 Force two-norm initial, final = 0.599359 1.13577e-06 Force max component initial, final = 0.543455 4.48925e-07 Final line search alpha, max atom move = 1 4.48925e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55902 | 0.55902 | 0.55902 | 0.0 | 82.15 Neigh | 0.04376 | 0.04376 | 0.04376 | 0.0 | 6.43 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 3.06 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.05612 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723148 -306.68061 -306.68061 -171.60244 -101.88965 -119.14714 -293.77053 -306.68061 0 723200 -306.68167 -306.68167 -7.2051225 -12.29932 -2.1157758 -7.2002721 -306.68167 0 723300 -306.68171 -306.68171 0.17920801 0.23072854 0.17219754 0.13469795 -306.68171 0 723400 -306.68171 -306.68171 1.4086813 1.3861191 1.3810596 1.4588652 -306.68171 0 723500 -306.68171 -306.68171 0.073780627 0.096836017 -0.014839828 0.13934569 -306.68171 0 723581 -306.68171 -306.68171 0.019209726 0.016211087 0.018260124 0.023157968 -306.68171 0 Loop time of 0.386063 on 1 procs for 433 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.680610728 -306.68171499 -306.68171499 Force two-norm initial, final = 0.406711 4.24739e-05 Force max component initial, final = 0.347092 2.73623e-05 Final line search alpha, max atom move = 1 2.73623e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31807 | 0.31807 | 0.31807 | 0.0 | 82.39 Neigh | 0.023808 | 0.023808 | 0.023808 | 0.0 | 6.17 Comm | 0.01152 | 0.01152 | 0.01152 | 0.0 | 2.98 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.10 Other | | 0.03219 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 723581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723581 -306.69067 -306.69067 -102.02138 -92.43109 -106.14301 -107.49005 -306.69067 0 723600 -306.69079 -306.69079 -11.671002 -31.604829 13.238826 -16.647003 -306.69079 0 723700 -306.69082 -306.69082 -0.32298194 -0.39343803 -0.94327685 0.36776905 -306.69082 0 723800 -306.69082 -306.69082 1.1523254 1.6397811 1.7270084 0.090186615 -306.69082 0 723900 -306.69082 -306.69082 0.2715769 0.49352309 0.20156858 0.11963901 -306.69082 0 724000 -306.69082 -306.69082 -0.048187649 -0.28394371 -0.039075784 0.17845655 -306.69082 0 724100 -306.69082 -306.69082 0.0059825086 0.0073972985 0.0042895186 0.0062607087 -306.69082 0 724200 -306.69082 -306.69082 -0.00032016174 -0.00040113574 -0.0002762599 -0.00028308958 -306.69082 0 724300 -306.69082 -306.69082 1.7874624e-05 1.7968406e-05 1.8050655e-05 1.7604811e-05 -306.69082 0 724400 -306.69082 -306.69082 -2.4402895e-07 -3.5613452e-07 -1.5636735e-07 -2.1958498e-07 -306.69082 0 724470 -306.69082 -306.69082 2.1509581e-10 -3.6452848e-09 -3.6516766e-09 7.9422488e-09 -306.69082 0 Loop time of 0.734889 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 = -306.690670046 -306.690816522 -306.690816522 Force two-norm initial, final = 0.21222 2.06294e-11 Force max component initial, final = 0.126973 9.38103e-12 Final line search alpha, max atom move = 1 9.38103e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64073 | 0.64073 | 0.64073 | 0.0 | 87.19 Neigh | 0.0096459 | 0.0096459 | 0.0096459 | 0.0 | 1.31 Comm | 0.020414 | 0.020414 | 0.020414 | 0.0 | 2.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.11 Other | | 0.06314 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724470 -306.67991 -306.67991 -18.560775 -50.391552 -85.781131 80.490358 -306.67991 0 724500 -306.68006 -306.68006 -8.5261429 -17.505635 -16.285761 8.2129671 -306.68006 0 724600 -306.68008 -306.68008 0.026077665 -0.04645136 0.37091716 -0.24623281 -306.68008 0 724700 -306.68008 -306.68008 0.17854591 -0.24523777 0.31659052 0.46428497 -306.68008 0 724800 -306.68008 -306.68008 -0.0052234731 -0.017165692 -0.0024728644 0.0039681368 -306.68008 0 724900 -306.68008 -306.68008 0.0008538735 0.00098399508 0.00072079355 0.00085683186 -306.68008 0 725000 -306.68008 -306.68008 1.6999432e-06 2.7205545e-06 1.3546613e-06 1.0246137e-06 -306.68008 0 725100 -306.68008 -306.68008 -5.4469088e-08 1.6233645e-09 -6.1385267e-08 -1.0364536e-07 -306.68008 0 725173 -306.68008 -306.68008 -6.3119487e-09 -1.1146492e-08 -2.9484375e-09 -4.8409171e-09 -306.68008 0 Loop time of 0.615172 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.679905531 -306.680077716 -306.680077716 Force two-norm initial, final = 0.157518 1.91228e-11 Force max component initial, final = 0.101316 1.31655e-11 Final line search alpha, max atom move = 1 1.31655e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52792 | 0.52792 | 0.52792 | 0.0 | 85.82 Neigh | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.49 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 2.87 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.10 Other | | 0.05355 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725173 -306.65307 -306.65307 80.340145 48.453012 -59.093639 251.66106 -306.65307 0 725200 -306.65391 -306.65391 -15.713097 -19.334661 -14.289052 -13.515576 -306.65391 0 725300 -306.654 -306.654 9.3139807 14.758019 5.1909464 7.9929763 -306.654 0 725400 -306.654 -306.654 -0.46927338 -0.33376017 -0.71070836 -0.36335161 -306.654 0 725500 -306.654 -306.654 -0.00059426095 0.00053377179 -0.0018933301 -0.00042322452 -306.654 0 725573 -306.654 -306.654 -0.0014690531 -0.0013334637 -0.0016042917 -0.0014694038 -306.654 0 Loop time of 0.361824 on 1 procs for 400 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.653072849 -306.654001682 -306.654001682 Force two-norm initial, final = 0.326621 3.20124e-06 Force max component initial, final = 0.29723 1.89534e-06 Final line search alpha, max atom move = 1 1.89534e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30185 | 0.30185 | 0.30185 | 0.0 | 83.42 Neigh | 0.018033 | 0.018033 | 0.018033 | 0.0 | 4.98 Comm | 0.01099 | 0.01099 | 0.01099 | 0.0 | 3.04 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.10 Other | | 0.03053 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 725573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725573 -306.61663 -306.61663 171.81425 172.06235 -31.627502 375.00791 -306.61663 0 725600 -306.6183 -306.6183 17.937778 19.750935 19.001999 15.0604 -306.6183 0 725700 -306.61849 -306.61849 2.7412812 0.96300762 4.9110084 2.3498275 -306.61849 0 725800 -306.6185 -306.6185 0.49425256 0.56640796 0.53591418 0.38043555 -306.6185 0 725900 -306.6185 -306.6185 0.36112116 0.31525208 0.30706367 0.46104774 -306.6185 0 726000 -306.6185 -306.6185 -0.010840278 -0.069626238 -0.023900492 0.061005898 -306.6185 0 726100 -306.6185 -306.6185 -0.0057200411 0.0059606032 -0.001044312 -0.022076414 -306.6185 0 726200 -306.6185 -306.6185 -6.3050001e-05 -0.00024549506 0.0003617526 -0.00030540754 -306.6185 0 726300 -306.6185 -306.6185 1.7116727e-05 8.7943351e-05 -5.669101e-05 2.0097841e-05 -306.6185 0 726307 -306.6185 -306.6185 -8.3732542e-06 -5.515427e-05 4.0408576e-05 -1.0374069e-05 -306.6185 0 Loop time of 0.64835 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.616633347 -306.618496769 -306.618496769 Force two-norm initial, final = 0.508788 8.28742e-08 Force max component initial, final = 0.442957 6.51541e-08 Final line search alpha, max atom move = 1 6.51541e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5504 | 0.5504 | 0.5504 | 0.0 | 84.89 Neigh | 0.022302 | 0.022302 | 0.022302 | 0.0 | 3.44 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 2.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.05611 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 726307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726307 -306.57647 -306.57647 235.79319 278.409 -11.027871 439.99846 -306.57647 0 726400 -306.57893 -306.57893 -8.9782913 -13.889756 -5.2584164 -7.7867013 -306.57893 0 726500 -306.57893 -306.57893 0.47878571 -0.46750571 0.54052923 1.3633336 -306.57893 0 726600 -306.57894 -306.57894 0.10943076 0.31566514 0.1781342 -0.16550706 -306.57894 0 726700 -306.57894 -306.57894 -0.073922348 -0.21852594 0.0072587426 -0.010499845 -306.57894 0 726781 -306.57894 -306.57894 0.012419261 0.010134197 0.015309264 0.011814321 -306.57894 0 Loop time of 0.437944 on 1 procs for 474 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 = -306.576467398 -306.578935074 -306.578935074 Force two-norm initial, final = 0.635758 2.59289e-05 Force max component initial, final = 0.519837 1.8098e-05 Final line search alpha, max atom move = 1 1.8098e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36052 | 0.36052 | 0.36052 | 0.0 | 82.32 Neigh | 0.02672 | 0.02672 | 0.02672 | 0.0 | 6.10 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 3.00 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.10 Other | | 0.03706 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726781 -306.53672 -306.53672 267.0641 336.60708 3.5559017 461.0293 -306.53672 0 726800 -306.53891 -306.53891 60.831235 52.100697 89.839 40.554009 -306.53891 0 726900 -306.53926 -306.53926 -2.0590626 5.0488178 -6.8210148 -4.4049908 -306.53926 0 727000 -306.5393 -306.5393 2.2426761 3.4666337 0.62331622 2.6380784 -306.5393 0 727100 -306.5393 -306.5393 0.020059683 0.012366367 0.0074111098 0.040401573 -306.5393 0 727200 -306.5393 -306.5393 -5.1970085e-05 4.3301417e-05 -9.7782048e-05 -0.00010142962 -306.5393 0 727300 -306.5393 -306.5393 -3.6578073e-05 -8.7770458e-06 -4.121075e-05 -5.9746422e-05 -306.5393 0 727400 -306.5393 -306.5393 2.274844e-09 -1.4822761e-08 -8.2876323e-08 1.0452362e-07 -306.5393 0 727467 -306.5393 -306.5393 2.6132651e-09 2.2743686e-12 1.8683982e-09 5.9691228e-09 -306.5393 0 Loop time of 0.600101 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 = -306.536716946 -306.53929575 -306.53929575 Force two-norm initial, final = 0.693001 1.04036e-11 Force max component initial, final = 0.544849 7.05431e-12 Final line search alpha, max atom move = 1 7.05431e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50025 | 0.50025 | 0.50025 | 0.0 | 83.36 Neigh | 0.031342 | 0.031342 | 0.031342 | 0.0 | 5.22 Comm | 0.018261 | 0.018261 | 0.018261 | 0.0 | 3.04 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.09 Other | | 0.04957 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727467 -306.50016 -306.50016 271.33029 344.42616 16.001708 453.563 -306.50016 0 727500 -306.5022 -306.5022 25.076764 65.168439 -17.465953 27.527805 -306.5022 0 727600 -306.50246 -306.50246 -1.0067015 -1.4753772 -1.2908745 -0.25385261 -306.50246 0 727700 -306.50246 -306.50246 0.10566036 0.48596219 -0.16088595 -0.0080951607 -306.50246 0 727800 -306.50246 -306.50246 0.027778083 0.12850131 -0.19557794 0.15041088 -306.50246 0 727900 -306.50246 -306.50246 -0.20608837 -0.16362389 -0.23171758 -0.22292364 -306.50246 0 728000 -306.50246 -306.50246 -0.0094508766 0.0022120598 -0.0038485849 -0.026716105 -306.50246 0 728100 -306.50246 -306.50246 -0.017959138 -0.035547331 0.0077503845 -0.026080468 -306.50246 0 728200 -306.50246 -306.50246 -0.0092664787 -0.010109629 -0.0086346621 -0.009055145 -306.50246 0 728300 -306.50246 -306.50246 5.8749049e-07 0.00013501234 -8.3468186e-05 -4.9781682e-05 -306.50246 0 728400 -306.50246 -306.50246 -1.8225882e-07 -2.3320138e-07 -8.6197037e-08 -2.2737804e-07 -306.50246 0 728427 -306.50246 -306.50246 7.6032072e-08 9.2963979e-08 8.2056268e-08 5.3075971e-08 -306.50246 0 Loop time of 0.871291 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.50016398 -306.502462935 -306.502462935 Force two-norm initial, final = 0.688285 1.7673e-10 Force max component initial, final = 0.536215 1.09912e-10 Final line search alpha, max atom move = 1 1.09912e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74922 | 0.74922 | 0.74922 | 0.0 | 85.99 Neigh | 0.021051 | 0.021051 | 0.021051 | 0.0 | 2.42 Comm | 0.024482 | 0.024482 | 0.024482 | 0.0 | 2.81 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Other | | 0.07542 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 728427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728427 -306.46874 -306.46874 252.28491 305.88186 23.88464 427.08824 -306.46874 0 728500 -306.47047 -306.47047 18.493009 22.100939 23.995362 9.3827273 -306.47047 0 728600 -306.47052 -306.47052 -2.0939667 -3.8844328 -0.74099714 -1.6564702 -306.47052 0 728700 -306.47053 -306.47053 -2.2925479 0.40787392 -3.0944312 -4.1910866 -306.47053 0 728800 -306.47053 -306.47053 1.9019501 1.8329892 1.9881324 1.8847286 -306.47053 0 728900 -306.47054 -306.47054 -0.0028480585 -0.0049838737 -0.0028889934 -0.00067130823 -306.47054 0 729000 -306.47054 -306.47054 0.00079583914 -0.00054112126 0.0026191477 0.00030949093 -306.47054 0 729100 -306.47054 -306.47054 7.5502161e-05 0.00052464558 -0.0001372972 -0.0001608419 -306.47054 0 729200 -306.47054 -306.47054 5.185207e-07 1.0456049e-06 2.0733962e-07 3.0261756e-07 -306.47054 0 729300 -306.47054 -306.47054 5.6464176e-09 3.4419035e-09 6.6550489e-09 6.8423004e-09 -306.47054 0 729392 -306.47054 -306.47054 1.7343239e-09 6.0725618e-09 -2.8319916e-09 1.9624016e-09 -306.47054 0 Loop time of 0.883179 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.468740113 -306.470537023 -306.470537023 Force two-norm initial, final = 0.632312 8.6443e-12 Force max component initial, final = 0.505105 7.18257e-12 Final line search alpha, max atom move = 1 7.18257e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73854 | 0.73854 | 0.73854 | 0.0 | 83.62 Neigh | 0.043932 | 0.043932 | 0.043932 | 0.0 | 4.97 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 2.92 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.07385 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729392 -306.44373 -306.44373 212.14877 226.78511 25.566149 384.09506 -306.44373 0 729400 -306.44437 -306.44437 30.473382 30.873821 10.022584 50.52374 -306.44437 0 729500 -306.44495 -306.44495 -0.88551527 6.9543946 -2.7464818 -6.8644586 -306.44495 0 729600 -306.44495 -306.44495 0.47154431 0.39687253 0.621639 0.39612142 -306.44495 0 729700 -306.44495 -306.44495 -0.0060245132 0.013129249 -0.02401238 -0.0071904085 -306.44495 0 729800 -306.44495 -306.44495 -0.00018380573 -0.0019268543 0.0052772151 -0.003901778 -306.44495 0 729900 -306.44495 -306.44495 2.3793544e-05 2.6341719e-05 2.5204025e-05 1.9834889e-05 -306.44495 0 730000 -306.44495 -306.44495 1.5640054e-06 1.6973395e-06 1.5903843e-06 1.4042924e-06 -306.44495 0 730053 -306.44495 -306.44495 -1.1748965e-07 -3.678898e-07 -9.6661744e-08 1.1208258e-07 -306.44495 0 Loop time of 0.591731 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.44373443 -306.444952273 -306.444952273 Force two-norm initial, final = 0.534716 4.70609e-10 Force max component initial, final = 0.454425 4.35319e-10 Final line search alpha, max atom move = 1 4.35319e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 85.62 Neigh | 0.016719 | 0.016719 | 0.016719 | 0.0 | 2.83 Comm | 0.016754 | 0.016754 | 0.016754 | 0.0 | 2.83 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.10 Other | | 0.05092 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730053 -306.42563 -306.42563 147.08686 107.0234 22.345386 311.89179 -306.42563 0 730100 -306.4262 -306.4262 -13.729496 -21.26804 -19.816975 -0.10347277 -306.4262 0 730200 -306.42627 -306.42627 0.46851826 0.85923512 0.39771167 0.14860799 -306.42627 0 730300 -306.42627 -306.42627 0.05762855 -0.1867861 0.27039355 0.089278207 -306.42627 0 730400 -306.42627 -306.42627 -0.23125356 -0.22908893 -0.28598257 -0.17868916 -306.42627 0 730500 -306.42627 -306.42627 -0.0091597938 0.0096617778 -0.030875665 -0.0062654947 -306.42627 0 730600 -306.42627 -306.42627 0.0010640423 0.00039347217 0.0012414934 0.0015571613 -306.42627 0 730643 -306.42627 -306.42627 -0.00015812919 -0.001182221 0.00037328597 0.00033454749 -306.42627 0 Loop time of 0.527685 on 1 procs for 590 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 = -306.425634403 -306.426274242 -306.426274242 Force two-norm initial, final = 0.393842 1.5417e-06 Force max component initial, final = 0.369121 1.39944e-06 Final line search alpha, max atom move = 1 1.39944e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44017 | 0.44017 | 0.44017 | 0.0 | 83.42 Neigh | 0.027444 | 0.027444 | 0.027444 | 0.0 | 5.20 Comm | 0.015289 | 0.015289 | 0.015289 | 0.0 | 2.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.10 Other | | 0.04412 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730643 -306.41392 -306.41392 61.647831 -41.342038 18.085056 208.20047 -306.41392 0 730700 -306.41414 -306.41414 -1.4483869 -2.2606095 0.85404444 -2.9385957 -306.41414 0 730800 -306.41416 -306.41416 -1.7698388 -3.1243366 -0.65362401 -1.5315557 -306.41416 0 730900 -306.41416 -306.41416 0.067868068 0.068775808 0.068311084 0.066517313 -306.41416 0 731000 -306.41416 -306.41416 0.0055542609 0.0029064255 -0.0014820527 0.01523841 -306.41416 0 731100 -306.41416 -306.41416 -1.7009535e-06 -9.6668861e-06 1.767456e-06 2.7965696e-06 -306.41416 0 731200 -306.41416 -306.41416 -6.8316018e-07 -7.9337523e-07 -6.0906179e-07 -6.4704353e-07 -306.41416 0 731300 -306.41416 -306.41416 9.9662621e-10 -1.0144946e-09 2.1662027e-09 1.8381706e-09 -306.41416 0 731321 -306.41416 -306.41416 8.9221036e-10 -1.3788489e-08 1.0011637e-08 6.4534837e-09 -306.41416 0 Loop time of 0.607986 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 = -306.413921358 -306.414163997 -306.414163997 Force two-norm initial, final = 0.253699 2.29414e-11 Force max component initial, final = 0.246462 1.63263e-11 Final line search alpha, max atom move = 1 1.63263e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52494 | 0.52494 | 0.52494 | 0.0 | 86.34 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 1.96 Comm | 0.016855 | 0.016855 | 0.016855 | 0.0 | 2.77 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.10 Other | | 0.05353 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 33 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 : 731321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731321 -306.40783 -306.40783 -27.178686 -187.00644 14.73389 90.73649 -306.40783 0 731400 -306.40804 -306.40804 0.88919367 2.7343062 1.5164936 -1.5832187 -306.40804 0 731500 -306.40804 -306.40804 -0.63333409 -0.2760627 -0.18964494 -1.4342946 -306.40804 0 731600 -306.40804 -306.40804 -0.2743188 -0.034280587 -0.3476035 -0.44107231 -306.40804 0 731700 -306.40804 -306.40804 -1.0325191 -0.76229072 -0.88611559 -1.4491511 -306.40804 0 731800 -306.40804 -306.40804 -0.011037527 -0.02667886 -0.030359127 0.023925407 -306.40804 0 731900 -306.40804 -306.40804 -0.0031755843 0.0078190058 0.01656373 -0.033909488 -306.40804 0 732000 -306.40804 -306.40804 -0.027235979 -0.031364203 -0.031254875 -0.01908886 -306.40804 0 732100 -306.40804 -306.40804 -0.045246633 -0.049650386 -0.043723962 -0.042365552 -306.40804 0 732200 -306.40804 -306.40804 -4.2486591e-06 -2.9788115e-05 9.6766677e-05 -7.9724539e-05 -306.40804 0 732300 -306.40804 -306.40804 -6.5599347e-10 -1.7335698e-07 5.5723603e-08 1.156654e-07 -306.40804 0 732400 -306.40804 -306.40804 1.5509384e-09 1.5261161e-07 -6.8742728e-08 -7.9216069e-08 -306.40804 0 732500 -306.40804 -306.40804 -1.4247841e-08 -2.6173509e-08 -9.8198973e-09 -6.7501171e-09 -306.40804 0 732600 -306.40804 -306.40804 -5.5110899e-10 -5.8051838e-09 5.8943111e-09 -1.7424543e-09 -306.40804 0 732614 -306.40804 -306.40804 -1.6631916e-09 -2.9819073e-09 -1.9166528e-09 -9.1014632e-11 -306.40804 0 Loop time of 1.1047 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.407826009 -306.408039519 -306.408039519 Force two-norm initial, final = 0.251708 4.78358e-12 Force max component initial, final = 0.221396 3.53113e-12 Final line search alpha, max atom move = 1 3.53113e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96843 | 0.96843 | 0.96843 | 0.0 | 87.66 Neigh | 0.0088751 | 0.0088751 | 0.0088751 | 0.0 | 0.80 Comm | 0.029975 | 0.029975 | 0.029975 | 0.0 | 2.71 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.11 Other | | 0.09601 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 732614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732614 -306.40714 -306.40714 -102.29242 -297.949 15.31688 -24.245131 -306.40714 0 732700 -306.40771 -306.40771 1.9233026 1.7675812 1.9847518 2.0175747 -306.40771 0 732800 -306.40771 -306.40771 0.56090952 -0.022653899 1.1459807 0.55940171 -306.40771 0 732900 -306.40771 -306.40771 0.38466826 0.561297 0.27877938 0.31392839 -306.40771 0 733000 -306.40771 -306.40771 -0.059930364 -0.072377258 0.0093401748 -0.11675401 -306.40771 0 733100 -306.40771 -306.40771 -0.0013699428 0.00043467289 -0.013466549 0.0089220479 -306.40771 0 733200 -306.40771 -306.40771 -3.1960023e-05 0.0012941683 -0.0010605424 -0.00032950592 -306.40771 0 733220 -306.40771 -306.40771 -0.0007863569 -0.00076266215 -0.00076127543 -0.00083513314 -306.40771 0 Loop time of 0.521658 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 = -306.407144259 -306.407711113 -306.407711113 Force two-norm initial, final = 0.363173 1.64541e-06 Force max component initial, final = 0.352725 9.88446e-07 Final line search alpha, max atom move = 1 9.88446e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44939 | 0.44939 | 0.44939 | 0.0 | 86.15 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 2.36 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 2.79 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.04475 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 733220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733220 -306.41222 -306.41222 -153.81169 -353.48385 20.350054 -128.30126 -306.41222 0 733300 -306.41335 -306.41335 -6.5510714 -1.4195771 -4.1621533 -14.071484 -306.41335 0 733400 -306.41338 -306.41338 1.6870515 3.4983493 0.68772811 0.87507726 -306.41338 0 733500 -306.41338 -306.41338 0.88153845 0.41952799 0.72133997 1.5037474 -306.41338 0 733600 -306.41338 -306.41338 0.020958253 -0.16296225 0.22853602 -0.0026990189 -306.41338 0 733700 -306.41338 -306.41338 0.040686493 -0.08615885 0.31066985 -0.10245153 -306.41338 0 733800 -306.41338 -306.41338 0.029648193 -0.10895997 0.072926972 0.12497758 -306.41338 0 733900 -306.41338 -306.41338 0.053827031 0.13066061 0.0005243046 0.030296182 -306.41338 0 734000 -306.41338 -306.41338 -0.017547718 -0.089977027 0.012877599 0.024456272 -306.41338 0 734100 -306.41338 -306.41338 -0.00022987496 0.0029429421 -0.0016581888 -0.0019743782 -306.41338 0 734200 -306.41338 -306.41338 0.00035447582 0.00032029514 0.00045494531 0.00028818701 -306.41338 0 734300 -306.41338 -306.41338 1.3812673e-06 -1.771107e-05 1.0643723e-05 1.1211149e-05 -306.41338 0 734400 -306.41338 -306.41338 1.9309616e-09 -1.5301075e-09 -2.1188381e-08 2.8511373e-08 -306.41338 0 734500 -306.41338 -306.41338 -1.6608e-10 4.4566017e-10 1.0858637e-09 -2.0297639e-09 -306.41338 0 734526 -306.41338 -306.41338 1.0861733e-09 -1.2727585e-09 2.987768e-09 1.5435103e-09 -306.41338 0 Loop time of 1.09441 on 1 procs for 1306 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.412217217 -306.413381227 -306.413381227 Force two-norm initial, final = 0.457622 7.14025e-12 Force max component initial, final = 0.418392 3.53443e-12 Final line search alpha, max atom move = 1 3.53443e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94731 | 0.94731 | 0.94731 | 0.0 | 86.56 Neigh | 0.021598 | 0.021598 | 0.021598 | 0.0 | 1.97 Comm | 0.030777 | 0.030777 | 0.030777 | 0.0 | 2.81 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.11 Other | | 0.0933 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 734526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734526 -306.42345 -306.42345 -175.26414 -342.96738 27.952623 -210.77768 -306.42345 0 734600 -306.42515 -306.42515 61.147834 81.919963 28.385049 73.13849 -306.42515 0 734700 -306.42521 -306.42521 -1.8810222 -2.6859673 -2.3542353 -0.60286409 -306.42521 0 734800 -306.42521 -306.42521 0.30195844 0.19205067 0.21952662 0.49429802 -306.42521 0 734900 -306.42521 -306.42521 -0.2562649 -0.29470798 -0.21558287 -0.25850386 -306.42521 0 735000 -306.42521 -306.42521 0.0082797323 0.0084384893 0.0086702142 0.0077304933 -306.42521 0 735100 -306.42521 -306.42521 -3.2447226e-05 -1.1473324e-05 -7.8160554e-05 -7.7078004e-06 -306.42521 0 735109 -306.42521 -306.42521 -6.7649018e-06 6.8384085e-06 -1.4576215e-05 -1.2556899e-05 -306.42521 0 Loop time of 0.508355 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.423450526 -306.425206991 -306.425206991 Force two-norm initial, final = 0.491908 5.49907e-08 Force max component initial, final = 0.405822 1.72357e-08 Final line search alpha, max atom move = 1 1.72357e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43786 | 0.43786 | 0.43786 | 0.0 | 86.13 Neigh | 0.01117 | 0.01117 | 0.01117 | 0.0 | 2.20 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 2.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04423 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 735109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735109 -306.44048 -306.44048 -163.7977 -269.98216 36.259849 -257.6708 -306.44048 0 735200 -306.44243 -306.44243 2.8694155 3.7653918 2.4509399 2.3919147 -306.44243 0 735300 -306.44248 -306.44248 1.5430722 1.3954861 1.0954336 2.1382968 -306.44248 0 735400 -306.44248 -306.44248 -0.18548337 0.51386122 -0.41013258 -0.66017876 -306.44248 0 735500 -306.44249 -306.44249 0.10959367 0.06902137 0.18862539 0.071134252 -306.44249 0 735600 -306.44249 -306.44249 0.043024443 -0.027362355 0.070722862 0.085712821 -306.44249 0 735700 -306.44249 -306.44249 -0.0091177991 -0.0081406367 -0.0088393924 -0.010373368 -306.44249 0 735737 -306.44249 -306.44249 0.014812613 0.025668907 0.0075045217 0.011264411 -306.44249 0 Loop time of 0.570582 on 1 procs for 628 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.44047532 -306.442485382 -306.442485382 Force two-norm initial, final = 0.45957 3.51491e-05 Force max component initial, final = 0.31934 3.03577e-05 Final line search alpha, max atom move = 1 3.03577e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46495 | 0.46495 | 0.46495 | 0.0 | 81.49 Neigh | 0.038216 | 0.038216 | 0.038216 | 0.0 | 6.70 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 3.16 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.10 Other | | 0.04873 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 735737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735737 -306.46093 -306.46093 -119.00348 -153.72642 49.051074 -252.3351 -306.46093 0 735800 -306.46249 -306.46249 -0.064178113 -0.15869853 2.4054038 -2.4392396 -306.46249 0 735900 -306.46257 -306.46257 -1.8402612 -1.288243 -2.7131862 -1.5193543 -306.46257 0 736000 -306.46258 -306.46258 -0.89970477 -1.3050125 -0.71772035 -0.67638148 -306.46258 0 736100 -306.46258 -306.46258 0.55841323 0.62776203 0.5221957 0.52528198 -306.46258 0 736200 -306.46258 -306.46258 -0.24068467 -0.1145606 -0.393426 -0.21406739 -306.46258 0 736300 -306.46258 -306.46258 -0.12550124 -0.10236378 -0.17360902 -0.10053092 -306.46258 0 736400 -306.46258 -306.46258 -0.095854532 -0.14380384 -0.054613713 -0.089146041 -306.46258 0 736500 -306.46258 -306.46258 -0.0080790239 0.12608416 0.0012939906 -0.15161522 -306.46258 0 736600 -306.46258 -306.46258 -0.00014839093 -0.0027840686 0.0026011897 -0.00026229382 -306.46258 0 736700 -306.46258 -306.46258 -6.6195673e-06 -4.8014722e-06 -1.2835472e-05 -2.2217575e-06 -306.46258 0 736800 -306.46258 -306.46258 -6.4868973e-08 3.3207612e-09 -1.3251933e-07 -6.5408353e-08 -306.46258 0 736891 -306.46258 -306.46258 5.3747825e-09 8.2974237e-09 7.6744569e-09 1.5246682e-10 -306.46258 0 Loop time of 0.966308 on 1 procs for 1154 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.460930053 -306.462577917 -306.462577917 Force two-norm initial, final = 0.369691 1.52477e-11 Force max component initial, final = 0.298349 9.80834e-12 Final line search alpha, max atom move = 1 9.80834e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81963 | 0.81963 | 0.81963 | 0.0 | 84.82 Neigh | 0.033022 | 0.033022 | 0.033022 | 0.0 | 3.42 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 2.95 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.10 Other | | 0.08404 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 736891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736891 -306.4796 -306.4796 -48.926538 -29.201107 66.69767 -184.27618 -306.4796 0 736900 -306.48012 -306.48012 1.9552617 -32.656433 18.965053 19.557165 -306.48012 0 737000 -306.48039 -306.48039 -2.4685918 -5.1236408 1.029009 -3.3111436 -306.48039 0 737100 -306.4804 -306.4804 0.45101296 0.24553614 0.0058155788 1.1016872 -306.4804 0 737200 -306.4804 -306.4804 0.48716925 -0.022915296 0.87022022 0.61420282 -306.4804 0 737300 -306.4804 -306.4804 0.19205591 0.15950206 -0.058308686 0.47497434 -306.4804 0 737400 -306.4804 -306.4804 0.020679708 0.022699152 0.012247541 0.027092431 -306.4804 0 737483 -306.4804 -306.4804 -0.001312597 -0.007491115 0.014032153 -0.010478829 -306.4804 0 Loop time of 0.497326 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.479598736 -306.480400357 -306.480400357 Force two-norm initial, final = 0.245284 2.34454e-05 Force max component initial, final = 0.217809 1.65794e-05 Final line search alpha, max atom move = 1 1.65794e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42092 | 0.42092 | 0.42092 | 0.0 | 84.64 Neigh | 0.018236 | 0.018236 | 0.018236 | 0.0 | 3.67 Comm | 0.014606 | 0.014606 | 0.014606 | 0.0 | 2.94 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.11 Other | | 0.04289 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 737483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737483 -306.48994 -306.48994 29.606672 65.514438 82.844306 -59.538727 -306.48994 0 737500 -306.49002 -306.49002 -17.779459 -18.213003 -20.890588 -14.234788 -306.49002 0 737600 -306.49004 -306.49004 -4.4314957 -4.8560357 -4.2847791 -4.1536722 -306.49004 0 737700 -306.49005 -306.49005 -0.032674451 -0.37157987 0.97463586 -0.70107935 -306.49005 0 737800 -306.49005 -306.49005 -0.013266086 0.045196004 -0.075551086 -0.0094431752 -306.49005 0 737900 -306.49005 -306.49005 0.00078163707 0.0014978646 0.00099938318 -0.00015233655 -306.49005 0 738000 -306.49005 -306.49005 -2.6841299e-05 -0.0001709947 0.00019765572 -0.00010718491 -306.49005 0 738048 -306.49005 -306.49005 9.4393247e-08 9.3770543e-07 1.4141907e-06 -2.0687164e-06 -306.49005 0 Loop time of 0.474986 on 1 procs for 565 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.489938466 -306.490047222 -306.490047222 Force two-norm initial, final = 0.145527 4.82153e-09 Force max component initial, final = 0.0979018 2.44516e-09 Final line search alpha, max atom move = 1 2.44516e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40539 | 0.40539 | 0.40539 | 0.0 | 85.35 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.83 Comm | 0.013712 | 0.013712 | 0.013712 | 0.0 | 2.89 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.11 Other | | 0.0418 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 34 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 : 738048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738048 -306.48709 -306.48709 102.77865 113.48709 95.708855 99.139994 -306.48709 0 738100 -306.48735 -306.48735 -10.082324 -39.102692 14.72788 -5.8721593 -306.48735 0 738200 -306.48737 -306.48737 0.65546721 0.47965301 0.90020796 0.58654067 -306.48737 0 738300 -306.48737 -306.48737 -0.009101502 -0.0087657497 -0.011505802 -0.0070329542 -306.48737 0 738400 -306.48737 -306.48737 -0.033462344 -0.23307958 0.076004425 0.056688122 -306.48737 0 738500 -306.48737 -306.48737 0.03644026 0.029984712 0.088184679 -0.0088486113 -306.48737 0 738600 -306.48737 -306.48737 -0.00022245656 0.00020614195 0.00037579985 -0.0012493115 -306.48737 0 738700 -306.48737 -306.48737 -4.8706911e-06 -3.0626466e-06 -3.0632868e-06 -8.4861399e-06 -306.48737 0 738711 -306.48737 -306.48737 4.6674658e-05 9.064195e-05 -0.00011395924 0.00016334127 -306.48737 0 Loop time of 0.563202 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.487091303 -306.487371541 -306.487371541 Force two-norm initial, final = 0.216347 2.59575e-07 Force max component initial, final = 0.134114 1.93044e-07 Final line search alpha, max atom move = 1 1.93044e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48938 | 0.48938 | 0.48938 | 0.0 | 86.89 Neigh | 0.0054879 | 0.0054879 | 0.0054879 | 0.0 | 0.97 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 2.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.11 Other | | 0.05163 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 738711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738711 -306.47062 -306.47062 165.43197 132.34983 105.52939 258.41671 -306.47062 0 738800 -306.47211 -306.47211 1.7952305 -1.7304568 -5.131299 12.247447 -306.47211 0 738900 -306.47215 -306.47215 1.2360947 5.8512171 -2.7211619 0.57822895 -306.47215 0 739000 -306.47215 -306.47215 0.62636804 0.57485576 0.59885208 0.70539627 -306.47215 0 739100 -306.47215 -306.47215 -0.025239389 -0.057569509 -0.0034649287 -0.014683729 -306.47215 0 739200 -306.47215 -306.47215 2.147889e-06 -0.00017716056 0.00019183441 -8.2301848e-06 -306.47215 0 739300 -306.47215 -306.47215 1.8176465e-07 1.9354744e-07 1.721194e-07 1.7962712e-07 -306.47215 0 739400 -306.47215 -306.47215 -1.5255801e-07 -1.834608e-07 -1.3169005e-07 -1.4252318e-07 -306.47215 0 739461 -306.47215 -306.47215 4.5522427e-08 5.3590606e-08 3.4816146e-08 4.8160528e-08 -306.47215 0 Loop time of 0.668317 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 = -306.470619575 -306.472154815 -306.472154815 Force two-norm initial, final = 0.382064 9.49326e-11 Force max component initial, final = 0.305442 6.33672e-11 Final line search alpha, max atom move = 1 6.33672e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54483 | 0.54483 | 0.54483 | 0.0 | 81.52 Neigh | 0.044451 | 0.044451 | 0.044451 | 0.0 | 6.65 Comm | 0.021272 | 0.021272 | 0.021272 | 0.0 | 3.18 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.10 Other | | 0.05699 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739461 -306.44472 -306.44472 206.77447 129.92739 110.376 380.02002 -306.44472 0 739500 -306.44779 -306.44779 -38.414317 -57.475105 -57.091621 -0.67622448 -306.44779 0 739600 -306.44803 -306.44803 1.9242041 3.1248403 0.85628519 1.7914869 -306.44803 0 739700 -306.44803 -306.44803 0.44934442 0.37433617 0.35904164 0.61465544 -306.44803 0 739800 -306.44803 -306.44803 0.02154423 0.012556449 0.044024635 0.0080516075 -306.44803 0 739900 -306.44803 -306.44803 -1.0538933e-06 -1.1316373e-06 -4.0551663e-06 2.0251238e-06 -306.44803 0 740000 -306.44803 -306.44803 -3.4656561e-08 -1.8161188e-07 1.5071675e-07 -7.3074549e-08 -306.44803 0 740100 -306.44803 -306.44803 -2.5218021e-09 -4.1660878e-09 1.5598764e-09 -4.9591951e-09 -306.44803 0 740147 -306.44803 -306.44803 2.6410856e-08 3.3929884e-08 1.798492e-08 2.7317764e-08 -306.44803 0 Loop time of 0.609136 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.444722488 -306.448027898 -306.448027898 Force two-norm initial, final = 0.520549 5.57897e-11 Force max component initial, final = 0.449328 4.01405e-11 Final line search alpha, max atom move = 1 4.01405e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50209 | 0.50209 | 0.50209 | 0.0 | 82.43 Neigh | 0.034927 | 0.034927 | 0.034927 | 0.0 | 5.73 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 3.02 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.10 Other | | 0.05302 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740147 -306.41552 -306.41552 220.80511 113.82156 107.94025 440.65351 -306.41552 0 740200 -306.41995 -306.41995 17.930416 24.613858 19.104332 10.073059 -306.41995 0 740300 -306.42016 -306.42016 0.10335099 -0.77066198 -0.62604543 1.7067604 -306.42016 0 740400 -306.42017 -306.42017 1.5395341 0.64128848 2.6024597 1.3748542 -306.42017 0 740500 -306.42017 -306.42017 7.8237759 10.064849 6.0104751 7.3960031 -306.42017 0 740600 -306.42017 -306.42017 0.0015682821 -0.026608138 0.013779078 0.017533906 -306.42017 0 740700 -306.42017 -306.42017 -0.00011930615 0.00014900759 -0.00056570753 5.8781484e-05 -306.42017 0 740800 -306.42017 -306.42017 -1.992938e-06 -0.00014711056 0.00019192279 -5.0791043e-05 -306.42017 0 740900 -306.42017 -306.42017 1.2497522e-07 8.8980674e-07 -1.1295941e-07 -4.0192169e-07 -306.42017 0 740949 -306.42017 -306.42017 -2.0477651e-09 -5.7976515e-09 -2.2578002e-09 1.9121566e-09 -306.42017 0 Loop time of 0.685427 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.415520105 -306.420166953 -306.420166953 Force two-norm initial, final = 0.590649 1.94449e-11 Force max component initial, final = 0.521253 6.86236e-12 Final line search alpha, max atom move = 1 6.86236e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57171 | 0.57171 | 0.57171 | 0.0 | 83.41 Neigh | 0.032282 | 0.032282 | 0.032282 | 0.0 | 4.71 Comm | 0.021307 | 0.021307 | 0.021307 | 0.0 | 3.11 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.10 Other | | 0.05929 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 740949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740949 -306.38779 -306.38779 211.68843 91.778052 99.515367 443.77186 -306.38779 0 741000 -306.39265 -306.39265 -16.040036 -10.866259 -7.258024 -29.995824 -306.39265 0 741100 -306.39284 -306.39284 5.3186818 6.316619 4.5016098 5.1378166 -306.39284 0 741200 -306.39286 -306.39286 0.19913956 0.3077778 0.22320685 0.066434017 -306.39286 0 741300 -306.39286 -306.39286 -0.091180901 -0.16287344 -0.07522119 -0.035448074 -306.39286 0 741400 -306.39286 -306.39286 0.00039621867 0.00015929294 0.00016686251 0.00086250057 -306.39286 0 741500 -306.39286 -306.39286 -8.4266899e-06 -8.331141e-06 -7.3773646e-06 -9.5715641e-06 -306.39286 0 741600 -306.39286 -306.39286 4.5830328e-07 2.2401318e-07 1.4789057e-06 -3.2800901e-07 -306.39286 0 741684 -306.39286 -306.39286 3.6525985e-09 4.7918082e-09 4.6815026e-09 1.4844848e-09 -306.39286 0 Loop time of 0.659699 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.387790006 -306.392864034 -306.392864034 Force two-norm initial, final = 0.593309 9.53136e-12 Force max component initial, final = 0.525194 5.67433e-12 Final line search alpha, max atom move = 1 5.67433e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53851 | 0.53851 | 0.53851 | 0.0 | 81.63 Neigh | 0.042509 | 0.042509 | 0.042509 | 0.0 | 6.44 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 3.10 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.11 Other | | 0.05737 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 741684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741684 -306.36382 -306.36382 189.12259 69.0726 86.126542 412.16864 -306.36382 0 741700 -306.36792 -306.36792 -2.4051858 -11.690461 -6.6726644 11.147568 -306.36792 0 741800 -306.36858 -306.36858 -6.6587879 4.2353272 -13.596098 -10.615593 -306.36858 0 741900 -306.36858 -306.36858 0.13907234 -0.35484897 0.68896809 0.083097892 -306.36858 0 742000 -306.36858 -306.36858 -0.0018473189 0.015780641 -0.083892559 0.062569962 -306.36858 0 742100 -306.36858 -306.36858 -0.0052921552 -0.0059197259 -0.005303739 -0.0046530008 -306.36858 0 742117 -306.36858 -306.36858 0.0025873565 0.002349254 0.0022656838 0.0031471318 -306.36858 0 Loop time of 0.383522 on 1 procs for 433 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.363824592 -306.368584537 -306.368584537 Force two-norm initial, final = 0.553621 5.37413e-06 Force max component initial, final = 0.488015 3.72601e-06 Final line search alpha, max atom move = 1 3.72601e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30729 | 0.30729 | 0.30729 | 0.0 | 80.12 Neigh | 0.031743 | 0.031743 | 0.031743 | 0.0 | 8.28 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 3.15 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.10 Other | | 0.03193 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 77 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 : 742117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742117 -306.34425 -306.34425 164.59699 53.197732 68.322263 372.27097 -306.34425 0 742200 -306.34831 -306.34831 -1.7809985 -4.1135504 1.2569376 -2.4863827 -306.34831 0 742300 -306.34836 -306.34836 -1.6998916 -1.979224 -2.1412929 -0.97915794 -306.34836 0 742400 -306.34836 -306.34836 -0.16527537 -0.044024773 -0.37395768 -0.077843656 -306.34836 0 742500 -306.34836 -306.34836 -0.43363136 -0.42155064 -0.45994976 -0.41939367 -306.34836 0 742600 -306.34836 -306.34836 0.17789711 0.18849325 0.13993947 0.20525861 -306.34836 0 742700 -306.34836 -306.34836 -0.039829211 -0.051867867 -0.065843595 -0.0017761702 -306.34836 0 742800 -306.34836 -306.34836 0.039340307 0.1043667 0.02005821 -0.0064039913 -306.34836 0 742868 -306.34836 -306.34836 5.2565258e-06 -4.7485953e-05 7.5303823e-05 -1.2048293e-05 -306.34836 0 Loop time of 0.635445 on 1 procs for 751 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.34425178 -306.348359194 -306.348359194 Force two-norm initial, final = 0.502026 2.59605e-06 Force max component initial, final = 0.440953 5.42439e-07 Final line search alpha, max atom move = 1 5.42439e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54202 | 0.54202 | 0.54202 | 0.0 | 85.30 Neigh | 0.017743 | 0.017743 | 0.017743 | 0.0 | 2.79 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 2.94 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.05621 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 742868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742868 -306.32893 -306.32893 153.07146 66.070175 47.900208 345.24399 -306.32893 0 742900 -306.33219 -306.33219 17.501451 24.55025 13.743148 14.210953 -306.33219 0 743000 -306.33236 -306.33236 -0.70844483 -1.4041359 -0.012511889 -0.70868667 -306.33236 0 743100 -306.33237 -306.33237 0.45995003 0.37485788 0.47066811 0.53432409 -306.33237 0 743200 -306.33237 -306.33237 0.61318302 1.6205489 0.022464463 0.19653572 -306.33237 0 743300 -306.33237 -306.33237 0.058202864 0.035030212 0.069056584 0.070521797 -306.33237 0 743400 -306.33237 -306.33237 0.079319729 0.1205689 0.075072261 0.042318024 -306.33237 0 743500 -306.33237 -306.33237 0.026112537 0.014394523 0.039001287 0.0249418 -306.33237 0 743600 -306.33237 -306.33237 1.3812359e-06 -0.00015319285 -0.00011094599 0.00026828255 -306.33237 0 743700 -306.33237 -306.33237 1.6624376e-09 1.8565892e-07 -2.2211473e-07 4.1443118e-08 -306.33237 0 743730 -306.33237 -306.33237 -5.2712569e-08 -6.2637391e-08 -4.5742217e-08 -4.97581e-08 -306.33237 0 Loop time of 0.731111 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.328926642 -306.332371194 -306.332371194 Force two-norm initial, final = 0.466355 1.18302e-10 Force max component initial, final = 0.409081 7.42447e-11 Final line search alpha, max atom move = 1 7.42447e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61576 | 0.61576 | 0.61576 | 0.0 | 84.22 Neigh | 0.028771 | 0.028771 | 0.028771 | 0.0 | 3.94 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.97 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.11 Other | | 0.06387 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743730 -306.32584 -306.32584 66.69978 42.083952 -20.121679 178.13707 -306.32584 0 743800 -306.32617 -306.32617 -1.2602819 -1.0293451 -1.922271 -0.82922946 -306.32617 0 743900 -306.32618 -306.32618 -0.11432587 0.25648536 -0.093894097 -0.50556886 -306.32618 0 744000 -306.32618 -306.32618 -0.37427231 -0.30113095 -0.39022727 -0.43145871 -306.32618 0 744088 -306.32618 -306.32618 -0.063457339 0.0020134835 -0.11078805 -0.081597452 -306.32618 0 Loop time of 0.335874 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.32584358 -306.326178953 -306.326178953 Force two-norm initial, final = 0.223316 0.000174958 Force max component initial, final = 0.211142 0.000131342 Final line search alpha, max atom move = 1 0.000131342 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27386 | 0.27386 | 0.27386 | 0.0 | 81.54 Neigh | 0.021851 | 0.021851 | 0.021851 | 0.0 | 6.51 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 3.11 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.10 Other | | 0.02933 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 744088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744088 -306.31248 -306.31248 164.31944 109.13463 47.830498 335.99319 -306.31248 0 744100 -306.31491 -306.31491 -20.051992 -6.096716 -18.387149 -35.672112 -306.31491 0 744200 -306.31537 -306.31537 3.8029676 3.6899777 3.5014167 4.2175085 -306.31537 0 744300 -306.31538 -306.31538 0.72706101 -0.10623293 0.85944512 1.4279709 -306.31538 0 744400 -306.31538 -306.31538 1.2840277 1.6769756 2.230436 -0.055328395 -306.31538 0 744500 -306.31539 -306.31539 -0.15458569 -0.083202419 -0.50170492 0.12115025 -306.31539 0 744600 -306.31539 -306.31539 -0.12191388 -0.14219105 -0.029110067 -0.19444052 -306.31539 0 744700 -306.31539 -306.31539 -0.0036767599 0.0023046029 -0.011753159 -0.0015817235 -306.31539 0 744751 -306.31539 -306.31539 0.0035075085 0.0057285645 0.0019268504 0.0028671107 -306.31539 0 Loop time of 0.575567 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312480525 -306.315385452 -306.315385452 Force two-norm initial, final = 0.461305 9.72666e-06 Force max component initial, final = 0.398296 6.79271e-06 Final line search alpha, max atom move = 1 6.79271e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47716 | 0.47716 | 0.47716 | 0.0 | 82.90 Neigh | 0.030921 | 0.030921 | 0.030921 | 0.0 | 5.37 Comm | 0.017893 | 0.017893 | 0.017893 | 0.0 | 3.11 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.04887 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 744751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744751 -306.30551 -306.30551 160.33032 134.29806 21.746801 324.94609 -306.30551 0 744800 -306.30771 -306.30771 -1.9754649 -1.0528689 -0.94113091 -3.932395 -306.30771 0 744900 -306.30778 -306.30778 1.2029692 0.63175663 2.246509 0.73064186 -306.30778 0 745000 -306.30778 -306.30778 2.3417161 4.4929272 2.0967609 0.43546013 -306.30778 0 745100 -306.30779 -306.30779 1.7687189 -0.39800428 2.8890489 2.8151121 -306.30779 0 745200 -306.30779 -306.30779 1.4256412 2.0350731 -0.24903442 2.490885 -306.30779 0 745300 -306.30779 -306.30779 0.40515251 1.0777876 0.51091625 -0.37324633 -306.30779 0 745400 -306.30779 -306.30779 0.34945426 0.84862625 0.16790131 0.031835214 -306.30779 0 745500 -306.30779 -306.30779 -0.12005998 -0.11539818 -0.081227462 -0.1635543 -306.30779 0 745556 -306.30779 -306.30779 0.00071424673 -1.4619437e-05 0.00021844804 0.0019389116 -306.30779 0 Loop time of 0.741604 on 1 procs for 805 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305508314 -306.307792906 -306.307792906 Force two-norm initial, final = 0.447828 8.5295e-06 Force max component initial, final = 0.385324 2.29921e-06 Final line search alpha, max atom move = 1 2.29921e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61897 | 0.61897 | 0.61897 | 0.0 | 83.46 Neigh | 0.03463 | 0.03463 | 0.03463 | 0.0 | 4.67 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 2.98 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.06506 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 745556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745556 -306.30087 -306.30087 145.14026 138.85964 -2.9711003 299.53223 -306.30087 0 745600 -306.30245 -306.30245 -6.1675935 -6.4684231 -6.0011007 -6.0332568 -306.30245 0 745700 -306.30252 -306.30252 4.1414198 5.6782707 2.4292729 4.3167157 -306.30252 0 745800 -306.30252 -306.30252 0.021955591 -0.0047705019 0.037683344 0.032953929 -306.30252 0 745900 -306.30252 -306.30252 -0.0050579668 -0.0079049102 0.015231798 -0.022500789 -306.30252 0 746000 -306.30252 -306.30252 -6.190577e-08 1.294413e-06 -1.5277669e-06 4.7636553e-08 -306.30252 0 746100 -306.30252 -306.30252 1.353585e-07 1.1055476e-07 1.6343843e-07 1.3208231e-07 -306.30252 0 746159 -306.30252 -306.30252 -5.4207606e-10 -2.5112805e-10 2.7720845e-11 -1.402821e-09 -306.30252 0 Loop time of 0.500893 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300868141 -306.302523208 -306.302523208 Force two-norm initial, final = 0.414171 3.80644e-12 Force max component initial, final = 0.355296 1.66399e-12 Final line search alpha, max atom move = 1 1.66399e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42089 | 0.42089 | 0.42089 | 0.0 | 84.03 Neigh | 0.021415 | 0.021415 | 0.021415 | 0.0 | 4.28 Comm | 0.015336 | 0.015336 | 0.015336 | 0.0 | 3.06 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.10 Other | | 0.04264 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 746159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746159 -306.29762 -306.29762 118.74371 122.8229 -22.100964 255.50919 -306.29762 0 746200 -306.29861 -306.29861 51.371957 21.298875 51.501835 81.315161 -306.29861 0 746300 -306.29868 -306.29868 -0.99570989 5.7058524 -5.1098102 -3.5831719 -306.29868 0 746400 -306.29869 -306.29869 -0.26752196 -0.46553782 -0.18732991 -0.14969816 -306.29869 0 746500 -306.29869 -306.29869 -0.025175137 -0.0059314766 -0.039734226 -0.029859708 -306.29869 0 746600 -306.29869 -306.29869 0.014336698 0.013966089 0.016104815 0.01293919 -306.29869 0 746700 -306.29869 -306.29869 0.00019459211 0.0003052333 3.254543e-05 0.00024599759 -306.29869 0 746800 -306.29869 -306.29869 2.3061408e-07 6.2523764e-07 -4.7419498e-07 5.4079958e-07 -306.29869 0 746900 -306.29869 -306.29869 4.4201301e-08 5.6493416e-08 5.6849003e-08 1.9261484e-08 -306.29869 0 746959 -306.29869 -306.29869 -9.1546143e-09 -8.7545877e-09 -9.338177e-09 -9.3710783e-09 -306.29869 0 Loop time of 0.703687 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297620198 -306.298687267 -306.298687267 Force two-norm initial, final = 0.353762 1.9386e-11 Force max component initial, final = 0.303158 1.11186e-11 Final line search alpha, max atom move = 1 1.11186e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59377 | 0.59377 | 0.59377 | 0.0 | 84.38 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 3.71 Comm | 0.021272 | 0.021272 | 0.021272 | 0.0 | 3.02 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.10 Other | | 0.06169 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746959 -306.29513 -306.29513 87.479405 95.861335 -33.026299 199.60318 -306.29513 0 747000 -306.29568 -306.29568 -6.6599691 -10.586426 -2.7555154 -6.6379663 -306.29568 0 747100 -306.29572 -306.29572 -0.5716969 -0.88017143 0.091207064 -0.92612635 -306.29572 0 747200 -306.29572 -306.29572 -1.1989707 -1.054951 -1.5959083 -0.9460529 -306.29572 0 747300 -306.29572 -306.29572 -0.11230042 0.2085405 -0.062588616 -0.48285316 -306.29572 0 747400 -306.29572 -306.29572 0.0001510692 -0.00048215292 0.0049214054 -0.0039860448 -306.29572 0 747500 -306.29572 -306.29572 0.0023908387 0.0022529947 0.0024811117 0.0024384098 -306.29572 0 747532 -306.29572 -306.29572 -1.3641813e-06 4.3425209e-07 -5.0666817e-05 4.6140021e-05 -306.29572 0 Loop time of 0.48278 on 1 procs for 573 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295132006 -306.295724393 -306.295724393 Force two-norm initial, final = 0.276858 1.906e-07 Force max component initial, final = 0.236877 6.01446e-08 Final line search alpha, max atom move = 1 6.01446e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41671 | 0.41671 | 0.41671 | 0.0 | 86.31 Neigh | 0.0092361 | 0.0092361 | 0.0092361 | 0.0 | 1.91 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 2.79 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.10 Other | | 0.04273 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 747532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747532 -306.2934 -306.2934 59.226736 71.227254 -35.862337 142.31529 -306.2934 0 747600 -306.29365 -306.29365 -1.936121 -3.5567249 -0.20749567 -2.0441425 -306.29365 0 747700 -306.29366 -306.29366 -0.14213198 -0.37839029 -0.13116161 0.083155943 -306.29366 0 747800 -306.29366 -306.29366 -0.18396111 -0.21905074 -0.32483215 -0.0080004447 -306.29366 0 747860 -306.29366 -306.29366 -0.032574181 -0.068879809 0.0044991483 -0.033341882 -306.29366 0 Loop time of 0.278155 on 1 procs for 328 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 = -306.293395379 -306.293662769 -306.293662769 Force two-norm initial, final = 0.200103 0.000112101 Force max component initial, final = 0.168917 8.17571e-05 Final line search alpha, max atom move = 1 8.17571e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23536 | 0.23536 | 0.23536 | 0.0 | 84.61 Neigh | 0.01042 | 0.01042 | 0.01042 | 0.0 | 3.75 Comm | 0.0081165 | 0.0081165 | 0.0081165 | 0.0 | 2.92 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.10 Other | | 0.02393 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 747860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747860 -306.29262 -306.29262 34.715395 54.469089 -33.337996 83.015093 -306.29262 0 747900 -306.29269 -306.29269 -1.2901392 -3.9547749 -2.5245191 2.6088766 -306.29269 0 748000 -306.2927 -306.2927 -0.30097067 -0.33041529 -0.28051686 -0.29197986 -306.2927 0 748100 -306.2927 -306.2927 -0.32022693 -0.13039465 -0.363525 -0.46676113 -306.2927 0 748127 -306.2927 -306.2927 0.016655306 0.0201096 0.016381965 0.013474354 -306.2927 0 Loop time of 0.232588 on 1 procs for 267 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292623468 -306.292699763 -306.292699763 Force two-norm initial, final = 0.126754 4.80698e-05 Force max component initial, final = 0.098543 2.38709e-05 Final line search alpha, max atom move = 1 2.38709e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19752 | 0.19752 | 0.19752 | 0.0 | 84.92 Neigh | 0.0076904 | 0.0076904 | 0.0076904 | 0.0 | 3.31 Comm | 0.0067413 | 0.0067413 | 0.0067413 | 0.0 | 2.90 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.10 Other | | 0.02034 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 748127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748127 -306.29274 -306.29274 9.0937043 37.877931 -28.787867 18.191049 -306.29274 0 748200 -306.29275 -306.29275 0.35742053 0.5268624 0.30919586 0.23620333 -306.29275 0 748300 -306.29275 -306.29275 -0.30681624 -0.3169991 -0.15936532 -0.44408431 -306.29275 0 748383 -306.29275 -306.29275 -0.062892273 -0.060111541 -0.066466042 -0.062099236 -306.29275 0 Loop time of 0.217766 on 1 procs for 256 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 = -306.292744186 -306.292752484 -306.292752484 Force two-norm initial, final = 0.0609607 0.000139342 Force max component initial, final = 0.0449656 7.89087e-05 Final line search alpha, max atom move = 1 7.89087e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19099 | 0.19099 | 0.19099 | 0.0 | 87.70 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.33 Comm | 0.0062699 | 0.0062699 | 0.0062699 | 0.0 | 2.88 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.10 Other | | 0.01955 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748383 -306.29378 -306.29378 -21.290851 15.114453 -24.180149 -54.806856 -306.29378 0 748400 -306.29385 -306.29385 -6.9130226 -5.9602789 -12.043242 -2.7355471 -306.29385 0 748500 -306.29386 -306.29386 0.1573786 -0.24034168 0.77056648 -0.058089017 -306.29386 0 748600 -306.29386 -306.29386 -0.22995689 -0.26027215 -0.22396441 -0.20563409 -306.29386 0 748700 -306.29386 -306.29386 0.00069337832 0.0011187662 0.00037680477 0.00058456393 -306.29386 0 748742 -306.29386 -306.29386 -0.0008038159 -0.00092800264 -0.0006958349 -0.00078761015 -306.29386 0 Loop time of 0.327121 on 1 procs for 359 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 = -306.293782237 -306.293858773 -306.293858773 Force two-norm initial, final = 0.0790163 1.66771e-06 Force max component initial, final = 0.0650631 1.10158e-06 Final line search alpha, max atom move = 1 1.10158e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27825 | 0.27825 | 0.27825 | 0.0 | 85.06 Neigh | 0.0091665 | 0.0091665 | 0.0091665 | 0.0 | 2.80 Comm | 0.0097821 | 0.0097821 | 0.0097821 | 0.0 | 2.99 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.10 Other | | 0.02953 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 748742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748742 -306.29575 -306.29575 -59.646357 -20.038379 -21.372798 -137.52789 -306.29575 0 748800 -306.29606 -306.29606 -3.1322479 -6.6829358 2.2634158 -4.9772235 -306.29606 0 748900 -306.29607 -306.29607 0.19428411 0.56804837 -0.069067411 0.083871381 -306.29607 0 749000 -306.29607 -306.29607 -0.2843744 -0.14163052 0.06572647 -0.77721916 -306.29607 0 749100 -306.29607 -306.29607 -0.04775643 -0.057912951 -0.038887728 -0.04646861 -306.29607 0 749200 -306.29607 -306.29607 -0.00060702559 3.1282555e-05 -0.00060788666 -0.0012444727 -306.29607 0 749300 -306.29607 -306.29607 -0.0024553755 -0.0024860147 -0.0028843504 -0.0019957614 -306.29607 0 749400 -306.29607 -306.29607 -2.008923e-05 -5.7956945e-05 4.2891982e-05 -4.5202727e-05 -306.29607 0 749500 -306.29607 -306.29607 1.565502e-07 1.4320344e-07 7.6739557e-07 -4.4094842e-07 -306.29607 0 749600 -306.29607 -306.29607 -3.0948154e-08 -1.142747e-08 -4.9277194e-08 -3.2139799e-08 -306.29607 0 749688 -306.29607 -306.29607 8.3442031e-10 2.3962225e-10 1.156693e-09 1.1069457e-09 -306.29607 0 Loop time of 0.810956 on 1 procs for 946 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295753229 -306.29607384 -306.29607384 Force two-norm initial, final = 0.176069 2.52633e-12 Force max component initial, final = 0.163257 1.37292e-12 Final line search alpha, max atom move = 1 1.37292e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69336 | 0.69336 | 0.69336 | 0.0 | 85.50 Neigh | 0.022902 | 0.022902 | 0.022902 | 0.0 | 2.82 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 2.86 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.11 Other | | 0.07046 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 749688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749688 -306.29857 -306.29857 -107.02611 -67.33228 -23.669304 -230.07674 -306.29857 0 749700 -306.29919 -306.29919 24.368344 22.468652 25.379817 25.256565 -306.29919 0 749800 -306.29937 -306.29937 -0.8658788 8.1991639 -1.2577762 -9.5390241 -306.29937 0 749900 -306.29937 -306.29937 3.071849 3.0898733 2.3550891 3.7705846 -306.29937 0 750000 -306.29937 -306.29937 0.35025032 -0.35469341 1.4283276 -0.022883184 -306.29937 0 750100 -306.29937 -306.29937 0.26516658 0.30161533 0.26565781 0.22822659 -306.29937 0 750200 -306.29937 -306.29937 0.06367911 0.077503373 0.066083347 0.04745061 -306.29937 0 750300 -306.29937 -306.29937 0.016443495 -0.0051889269 0.037292459 0.017226951 -306.29937 0 750400 -306.29937 -306.29937 0.00018667463 -0.00035058756 -2.0699542e-05 0.00093131101 -306.29937 0 750500 -306.29937 -306.29937 -5.6431356e-06 1.1010787e-05 4.3241134e-06 -3.2264308e-05 -306.29937 0 750580 -306.29937 -306.29937 -1.2908099e-06 -1.2962397e-06 -1.2356699e-06 -1.3405201e-06 -306.29937 0 Loop time of 0.780711 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298572096 -306.299371703 -306.299371703 Force two-norm initial, final = 0.298057 2.65765e-09 Force max component initial, final = 0.273088 1.59115e-09 Final line search alpha, max atom move = 1 1.59115e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66532 | 0.66532 | 0.66532 | 0.0 | 85.22 Neigh | 0.022771 | 0.022771 | 0.022771 | 0.0 | 2.92 Comm | 0.023122 | 0.023122 | 0.023122 | 0.0 | 2.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.10 Other | | 0.06858 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 750580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750580 -306.30286 -306.30286 -158.70655 -115.0073 -32.644438 -328.46791 -306.30286 0 750600 -306.30417 -306.30417 84.261301 83.869055 97.195387 71.71946 -306.30417 0 750700 -306.30442 -306.30442 0.59263629 0.24692869 0.7898837 0.74109649 -306.30442 0 750800 -306.30442 -306.30442 -0.042322171 0.31984944 0.46850526 -0.91532121 -306.30442 0 750900 -306.30442 -306.30442 0.064819557 0.064008347 0.053894153 0.07655617 -306.30442 0 751000 -306.30442 -306.30442 0.0053815361 0.004420876 0.0063079049 0.0054158272 -306.30442 0 751100 -306.30442 -306.30442 -1.8824101e-06 5.0456306e-06 2.3429943e-06 -1.3035855e-05 -306.30442 0 751180 -306.30442 -306.30442 -6.7317873e-07 -7.0647103e-07 -3.4056842e-07 -9.7249674e-07 -306.30442 0 Loop time of 0.530787 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 = -306.302860333 -306.304423283 -306.304423283 Force two-norm initial, final = 0.430049 1.51713e-09 Force max component initial, final = 0.389794 1.1541e-09 Final line search alpha, max atom move = 1 1.1541e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45262 | 0.45262 | 0.45262 | 0.0 | 85.27 Neigh | 0.015246 | 0.015246 | 0.015246 | 0.0 | 2.87 Comm | 0.015653 | 0.015653 | 0.015653 | 0.0 | 2.95 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.10 Other | | 0.04662 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 751180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751180 -306.31032 -306.31032 -206.76144 -151.06112 -47.032206 -422.19101 -306.31032 0 751200 -306.31243 -306.31243 -105.9731 -37.822137 -180.21855 -99.878621 -306.31243 0 751300 -306.31289 -306.31289 -2.5906753 -2.7077365 -1.75104 -3.3132495 -306.31289 0 751400 -306.3129 -306.3129 -0.2750185 -0.78032167 -0.33324369 0.28850985 -306.3129 0 751500 -306.3129 -306.3129 -0.37786351 -0.19896667 -0.34638595 -0.58823791 -306.3129 0 751600 -306.3129 -306.3129 -0.32212514 -0.47785073 -0.25872035 -0.22980434 -306.3129 0 751700 -306.3129 -306.3129 -0.047447095 -0.13494211 -0.023884556 0.016485381 -306.3129 0 751800 -306.3129 -306.3129 -0.01202816 -0.01842367 -0.011001057 -0.0066597528 -306.3129 0 751900 -306.3129 -306.3129 -0.016504432 -0.014894316 -0.015701153 -0.018917827 -306.3129 0 751992 -306.3129 -306.3129 1.0438716e-06 -2.8583952e-05 -3.4580336e-05 6.6295902e-05 -306.3129 0 Loop time of 0.718632 on 1 procs for 812 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.310316237 -306.312900379 -306.312900379 Force two-norm initial, final = 0.553731 4.01133e-07 Force max component initial, final = 0.500866 9.87285e-08 Final line search alpha, max atom move = 1 9.87285e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61122 | 0.61122 | 0.61122 | 0.0 | 85.05 Neigh | 0.023274 | 0.023274 | 0.023274 | 0.0 | 3.24 Comm | 0.021358 | 0.021358 | 0.021358 | 0.0 | 2.97 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.10 Other | | 0.06192 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 751992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751992 -306.32345 -306.32345 -245.35138 -165.86303 -64.8725 -505.31861 -306.32345 0 752000 -306.32577 -306.32577 37.033083 7.3250801 3.6802997 100.09387 -306.32577 0 752100 -306.32722 -306.32722 -0.64499801 -1.0741796 -7.217057 6.3562425 -306.32722 0 752200 -306.32725 -306.32725 -3.5062437 -2.609207 -2.9369573 -4.9725668 -306.32725 0 752300 -306.32725 -306.32725 -0.14534743 -0.11756435 -0.16458287 -0.15389507 -306.32725 0 752400 -306.32725 -306.32725 -0.41680987 0.14015233 -0.73582324 -0.6547587 -306.32725 0 752500 -306.32725 -306.32725 -0.1089445 -0.12517023 -0.09119213 -0.11047113 -306.32725 0 752600 -306.32725 -306.32725 -0.17815243 -0.25582961 0.083569481 -0.36219715 -306.32725 0 752700 -306.32725 -306.32725 -0.10552103 -0.22240017 -0.039350676 -0.054812246 -306.32725 0 752800 -306.32725 -306.32725 -0.010864188 -0.011765566 -0.010740621 -0.010086376 -306.32725 0 752900 -306.32725 -306.32725 -1.3690095e-06 3.1219531e-05 5.6154426e-05 -9.1480985e-05 -306.32725 0 752904 -306.32725 -306.32725 -3.9257773e-06 1.6217317e-05 -1.6611935e-05 -1.1382714e-05 -306.32725 0 Loop time of 0.82016 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.323449443 -306.327246992 -306.327246992 Force two-norm initial, final = 0.658451 5.67897e-08 Force max component initial, final = 0.599249 1.96881e-08 Final line search alpha, max atom move = 1 1.96881e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69687 | 0.69687 | 0.69687 | 0.0 | 84.97 Neigh | 0.027393 | 0.027393 | 0.027393 | 0.0 | 3.34 Comm | 0.023591 | 0.023591 | 0.023591 | 0.0 | 2.88 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.07126 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 752904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752904 -306.3452 -306.3452 -275.85169 -159.25762 -85.824227 -582.47322 -306.3452 0 753000 -306.35029 -306.35029 2.3222872 8.2339455 -4.1871468 2.9200631 -306.35029 0 753100 -306.35037 -306.35037 -0.15896671 -0.17349608 -0.10818612 -0.19521794 -306.35037 0 753200 -306.35037 -306.35037 -0.028256101 0.061382817 0.011052852 -0.15720397 -306.35037 0 753300 -306.35037 -306.35037 0.0059928164 0.0060935729 0.061818659 -0.049933783 -306.35037 0 753400 -306.35037 -306.35037 1.933809e-05 -2.4251414e-05 -0.00014240439 0.00022467007 -306.35037 0 753500 -306.35037 -306.35037 7.0137418e-06 2.4912853e-05 6.7935591e-06 -1.0665186e-05 -306.35037 0 753549 -306.35037 -306.35037 6.4461783e-06 5.3214597e-06 8.908124e-06 5.1089512e-06 -306.35037 0 Loop time of 0.593308 on 1 procs for 645 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 = -306.345199077 -306.350374064 -306.350374064 Force two-norm initial, final = 0.75054 1.38364e-08 Force max component initial, final = 0.690422 1.05522e-08 Final line search alpha, max atom move = 1 1.05522e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49171 | 0.49171 | 0.49171 | 0.0 | 82.88 Neigh | 0.032877 | 0.032877 | 0.032877 | 0.0 | 5.54 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 3.03 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.05006 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 753549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753549 -306.37842 -306.37842 -299.77607 -142.25369 -106.27566 -650.79886 -306.37842 0 753600 -306.38461 -306.38461 4.6859694 -9.1644791 19.292335 3.9300529 -306.38461 0 753700 -306.38496 -306.38496 2.4253282 1.4385335 3.4745835 2.3628676 -306.38496 0 753800 -306.38497 -306.38497 0.2300242 0.16391749 0.15721945 0.36893567 -306.38497 0 753900 -306.38497 -306.38497 0.19310752 0.1869051 0.5447112 -0.15229373 -306.38497 0 754000 -306.38497 -306.38497 0.0049143429 0.002251434 0.0063671956 0.0061243991 -306.38497 0 754100 -306.38497 -306.38497 -1.1868006e-05 0.00044845993 -0.00021523958 -0.00026882437 -306.38497 0 754107 -306.38497 -306.38497 0.00015184776 0.00014444734 0.00014094281 0.00017015315 -306.38497 0 Loop time of 0.511572 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.37841934 -306.384970311 -306.384970311 Force two-norm initial, final = 0.831212 3.83731e-07 Force max component initial, final = 0.771003 2.01609e-07 Final line search alpha, max atom move = 1 2.01609e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43057 | 0.43057 | 0.43057 | 0.0 | 84.17 Neigh | 0.021238 | 0.021238 | 0.021238 | 0.0 | 4.15 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 2.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.04399 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754107 -306.42448 -306.42448 -317.32631 -133.87872 -120.35575 -697.74446 -306.42448 0 754200 -306.43196 -306.43196 24.434043 14.57911 48.042101 10.680919 -306.43196 0 754300 -306.43206 -306.43206 0.6558018 1.4278036 0.51321326 0.026388515 -306.43206 0 754400 -306.43206 -306.43206 0.27932296 0.47070408 0.47016155 -0.10289675 -306.43206 0 754500 -306.43206 -306.43206 -0.019044027 -0.058171456 0.022086754 -0.021047379 -306.43206 0 754600 -306.43206 -306.43206 0.0040393876 -0.081282158 0.014624764 0.078775557 -306.43206 0 754700 -306.43206 -306.43206 -0.00013239502 -0.00043622862 -0.00016274103 0.00020178461 -306.43206 0 754800 -306.43206 -306.43206 1.0648094e-05 -9.8447984e-05 -1.6020892e-05 0.00014641316 -306.43206 0 754852 -306.43206 -306.43206 2.0452036e-07 -2.9162536e-07 -3.0869014e-07 1.2138766e-06 -306.43206 0 Loop time of 0.670283 on 1 procs for 745 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.424480409 -306.432061093 -306.432061093 Force two-norm initial, final = 0.889209 3.30136e-09 Force max component initial, final = 0.826154 1.43754e-09 Final line search alpha, max atom move = 1 1.43754e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55718 | 0.55718 | 0.55718 | 0.0 | 83.13 Neigh | 0.036766 | 0.036766 | 0.036766 | 0.0 | 5.49 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 2.96 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.0557 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 754852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754852 -306.48198 -306.48198 -323.95737 -128.87812 -128.29817 -714.69581 -306.48198 0 754900 -306.4894 -306.4894 16.592025 15.627255 17.880099 16.268722 -306.4894 0 755000 -306.4899 -306.4899 3.2201182 2.4679018 2.3616774 4.8307753 -306.4899 0 755100 -306.48991 -306.48991 -0.2016613 -0.46821463 0.66401769 -0.80078697 -306.48991 0 755200 -306.48991 -306.48991 -0.50888191 -0.72091839 -0.4496351 -0.35609224 -306.48991 0 755300 -306.48991 -306.48991 -0.0014762431 -0.044336574 0.028806544 0.011101301 -306.48991 0 755365 -306.48991 -306.48991 0.00071349903 0.0028446234 -0.0041810253 0.003476899 -306.48991 0 Loop time of 0.467447 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.481975615 -306.489908701 -306.489908701 Force two-norm initial, final = 0.911172 7.31091e-06 Force max component initial, final = 0.845749 4.94458e-06 Final line search alpha, max atom move = 1 4.94458e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38246 | 0.38246 | 0.38246 | 0.0 | 81.82 Neigh | 0.032181 | 0.032181 | 0.032181 | 0.0 | 6.88 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 3.00 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.03823 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 755365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755365 -306.54653 -306.54653 -315.19955 -120.38351 -131.57972 -693.63543 -306.54653 0 755400 -306.55334 -306.55334 -5.4847231 -22.93398 16.004776 -9.5249653 -306.55334 0 755500 -306.55386 -306.55386 1.3345917 -6.037672 7.4662454 2.5752016 -306.55386 0 755600 -306.55387 -306.55387 0.71538886 1.1345437 1.2540904 -0.24246757 -306.55387 0 755700 -306.55387 -306.55387 0.73871036 1.2258026 1.1000271 -0.10969862 -306.55387 0 755800 -306.55387 -306.55387 -0.00052104144 -0.085093067 -0.0093336609 0.092863604 -306.55387 0 755855 -306.55387 -306.55387 0.0028380208 0.0036660503 0.0038570285 0.00099098352 -306.55387 0 Loop time of 0.467011 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.546532934 -306.553872534 -306.553872534 Force two-norm initial, final = 0.885321 9.31032e-06 Force max component initial, final = 0.820388 4.55928e-06 Final line search alpha, max atom move = 1 4.55928e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36954 | 0.36954 | 0.36954 | 0.0 | 79.13 Neigh | 0.044633 | 0.044633 | 0.044633 | 0.0 | 9.56 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 3.19 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.09 Other | | 0.03743 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 755855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755855 -306.61092 -306.61092 -289.27559 -112.55208 -130.17525 -625.09944 -306.61092 0 755900 -306.61642 -306.61642 6.288786 4.892173 7.5399247 6.4342603 -306.61642 0 756000 -306.61667 -306.61667 -8.146942 -5.1935588 -5.487406 -13.759861 -306.61667 0 756100 -306.61668 -306.61668 0.036547428 -0.17925781 0.45065442 -0.16175433 -306.61668 0 756200 -306.61668 -306.61668 0.062059217 0.099359424 0.049786564 0.037031664 -306.61668 0 756300 -306.61668 -306.61668 -8.28825e-05 -8.2773286e-05 -8.387391e-05 -8.2000304e-05 -306.61668 0 756400 -306.61668 -306.61668 -2.5176038e-08 -6.2127413e-08 -8.7955905e-08 7.4555203e-08 -306.61668 0 756447 -306.61668 -306.61668 -1.7623961e-08 -1.1777771e-07 -8.3712224e-09 7.3277053e-08 -306.61668 0 Loop time of 0.516019 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.610916201 -306.616679374 -306.616679374 Force two-norm initial, final = 0.800999 1.6541e-10 Force max component initial, final = 0.738972 1.39153e-10 Final line search alpha, max atom move = 1 1.39153e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42417 | 0.42417 | 0.42417 | 0.0 | 82.20 Neigh | 0.033846 | 0.033846 | 0.033846 | 0.0 | 6.56 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 3.05 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.10 Other | | 0.04163 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756447 -306.66608 -306.66608 -246.12376 -108.81817 -124.55211 -505.00099 -306.66608 0 756500 -306.66951 -306.66951 0.45389122 -4.5704056 5.7053337 0.22674554 -306.66951 0 756600 -306.66967 -306.66967 -0.34423958 -0.39669086 -0.24475494 -0.39127293 -306.66967 0 756700 -306.66967 -306.66967 -0.55893395 -0.35037002 -0.89888343 -0.42754839 -306.66967 0 756800 -306.66967 -306.66967 0.25530471 0.34174854 -0.27435651 0.6985221 -306.66967 0 756900 -306.66967 -306.66967 -0.0146503 -0.073359736 -0.1206079 0.15001673 -306.66967 0 757000 -306.66967 -306.66967 0.0024519714 0.004778306 -0.0031641849 0.0057417932 -306.66967 0 757100 -306.66967 -306.66967 0.0041331572 0.0019924923 0.0060818406 0.0043251388 -306.66967 0 757101 -306.66967 -306.66967 -0.004721331 -0.0061050641 -0.0037679353 -0.0042909936 -306.66967 0 Loop time of 0.587647 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.666079321 -306.669669272 -306.669669272 Force two-norm initial, final = 0.655134 1.31268e-05 Force max component initial, final = 0.596753 7.21099e-06 Final line search alpha, max atom move = 1 7.21099e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48877 | 0.48877 | 0.48877 | 0.0 | 83.17 Neigh | 0.031302 | 0.031302 | 0.031302 | 0.0 | 5.33 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 3.02 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.10 Other | | 0.0491 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757101 -306.70359 -306.70359 -185.91709 -105.51166 -112.32196 -339.91765 -306.70359 0 757200 -306.70511 -306.70511 -4.7411385 -5.3901093 -6.5742769 -2.2590293 -306.70511 0 757300 -306.70513 -306.70513 -1.0966377 -0.93814118 -0.61783667 -1.7339353 -306.70513 0 757400 -306.70513 -306.70513 -0.003704229 0.0091939264 -0.14579744 0.12549083 -306.70513 0 757500 -306.70513 -306.70513 -0.22529188 -0.25337281 -0.1923682 -0.23013463 -306.70513 0 757600 -306.70513 -306.70513 0.0032858604 0.063757374 -0.013977754 -0.039922038 -306.70513 0 757700 -306.70513 -306.70513 0.11688119 0.12993641 0.1069743 0.11373287 -306.70513 0 757800 -306.70513 -306.70513 0.0038134932 -0.021008965 -0.01029084 0.042740284 -306.70513 0 757900 -306.70513 -306.70513 -0.00012138662 -0.00020571723 -9.2731524e-05 -6.571109e-05 -306.70513 0 758000 -306.70513 -306.70513 2.6731391e-06 2.1944481e-06 2.6518356e-06 3.1731336e-06 -306.70513 0 758100 -306.70513 -306.70513 2.7014355e-07 2.6908024e-07 2.0971101e-07 3.3163941e-07 -306.70513 0 758200 -306.70513 -306.70513 1.150299e-08 1.4470971e-08 1.0787184e-08 9.2508143e-09 -306.70513 0 758300 -306.70513 -306.70513 -2.804834e-09 -5.3014261e-09 1.4761853e-09 -4.5892612e-09 -306.70513 0 758379 -306.70513 -306.70513 -5.2122563e-10 -3.7904348e-09 5.064309e-09 -2.8375511e-09 -306.70513 0 Loop time of 1.12673 on 1 procs for 1278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.703587244 -306.705125731 -306.705125731 Force two-norm initial, final = 0.457842 1.11795e-11 Force max component initial, final = 0.401546 5.98098e-12 Final line search alpha, max atom move = 1 5.98098e-12 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95652 | 0.95652 | 0.95652 | 0.0 | 84.89 Neigh | 0.038775 | 0.038775 | 0.038775 | 0.0 | 3.44 Comm | 0.032557 | 0.032557 | 0.032557 | 0.0 | 2.89 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.10 Other | | 0.09751 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758379 -306.71853 -306.71853 -111.2228 -93.018277 -91.949066 -148.70105 -306.71853 0 758400 -306.71878 -306.71878 -0.83881068 22.050725 3.3257282 -27.892885 -306.71878 0 758500 -306.71882 -306.71882 0.26680036 1.8515206 -0.7793572 -0.27176236 -306.71882 0 758600 -306.71882 -306.71882 -0.0027701493 -0.0032590092 0.050205107 -0.055256545 -306.71882 0 758699 -306.71882 -306.71882 -0.0014029884 -0.00063001275 -0.002651434 -0.00092751847 -306.71882 0 Loop time of 0.289345 on 1 procs for 320 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.718532105 -306.718817587 -306.718817587 Force two-norm initial, final = 0.239653 5.39595e-06 Force max component initial, final = 0.17562 3.13105e-06 Final line search alpha, max atom move = 1 3.13105e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23884 | 0.23884 | 0.23884 | 0.0 | 82.55 Neigh | 0.017552 | 0.017552 | 0.017552 | 0.0 | 6.07 Comm | 0.0086842 | 0.0086842 | 0.0086842 | 0.0 | 3.00 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.10 Other | | 0.02389 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 758699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758699 -306.71118 -306.71118 -21.442536 -48.374319 -64.702777 48.749488 -306.71118 0 758700 -306.71119 -306.71119 36.316921 28.892878 23.050448 57.007438 -306.71119 0 758800 -306.71127 -306.71127 -0.76377159 0.68341265 -2.1276206 -0.84710685 -306.71127 0 758900 -306.71127 -306.71127 -0.78063599 -0.77983593 0.91289126 -2.4749633 -306.71127 0 759000 -306.71127 -306.71127 -0.41935381 -1.4837916 -0.31737028 0.54310051 -306.71127 0 759100 -306.71127 -306.71127 0.10545783 0.81410757 -0.79779389 0.30005981 -306.71127 0 759200 -306.71127 -306.71127 0.0028139275 0.00174199 0.0038211223 0.00287867 -306.71127 0 759300 -306.71127 -306.71127 1.123598e-05 0.00064199787 -0.00029358148 -0.00031470845 -306.71127 0 759400 -306.71127 -306.71127 1.1201326e-07 -1.2935914e-06 9.5601623e-07 6.7361495e-07 -306.71127 0 759500 -306.71127 -306.71127 -2.4019778e-09 3.5757272e-09 -3.5456849e-08 2.4675189e-08 -306.71127 0 759595 -306.71127 -306.71127 4.1594438e-09 -8.5805733e-09 6.4755488e-09 1.4583356e-08 -306.71127 0 Loop time of 0.803886 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.711179076 -306.711273361 -306.711273361 Force two-norm initial, final = 0.116043 2.53699e-11 Force max component initial, final = 0.0764053 1.72188e-11 Final line search alpha, max atom move = 1 1.72188e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70046 | 0.70046 | 0.70046 | 0.0 | 87.13 Neigh | 0.0073633 | 0.0073633 | 0.0073633 | 0.0 | 0.92 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 2.82 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.10 Other | | 0.07245 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 759595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759595 -306.68605 -306.68605 83.923947 54.627593 -33.512571 230.65682 -306.68605 0 759600 -306.68649 -306.68649 51.267744 3.5536596 -133.31135 283.56093 -306.68649 0 759700 -306.68681 -306.68681 -4.4305034 1.5854822 -8.2814279 -6.5955644 -306.68681 0 759800 -306.68681 -306.68681 -0.09155862 -0.14294446 -0.021887198 -0.1098442 -306.68681 0 759900 -306.68681 -306.68681 -0.092844078 -0.11697764 -0.050190468 -0.11136412 -306.68681 0 760000 -306.68681 -306.68681 -0.31334478 -0.59824325 0.085881361 -0.42767244 -306.68681 0 760100 -306.68681 -306.68681 5.1418992e-05 0.0021588475 -0.0020477442 4.3153723e-05 -306.68681 0 760200 -306.68681 -306.68681 -1.4733507e-05 7.1987315e-05 -4.1996499e-05 -7.4191336e-05 -306.68681 0 760300 -306.68681 -306.68681 1.5333773e-08 4.7167942e-08 -4.4188695e-08 4.3022073e-08 -306.68681 0 760400 -306.68681 -306.68681 -4.4436203e-09 5.4999256e-09 -1.3292067e-08 -5.5387196e-09 -306.68681 0 760500 -306.68681 -306.68681 -7.995716e-09 -1.880679e-09 -1.9688232e-08 -2.4182367e-09 -306.68681 0 760532 -306.68681 -306.68681 -1.8083037e-09 -1.7358001e-09 -1.8883174e-09 -1.8007937e-09 -306.68681 0 Loop time of 0.828066 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.686049896 -306.686813411 -306.686813411 Force two-norm initial, final = 0.297083 4.87623e-12 Force max component initial, final = 0.272368 2.23037e-12 Final line search alpha, max atom move = 1 2.23037e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72097 | 0.72097 | 0.72097 | 0.0 | 87.07 Neigh | 0.0079343 | 0.0079343 | 0.0079343 | 0.0 | 0.96 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 2.78 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.0751 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 760532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760532 -306.64965 -306.64965 182.95202 187.53614 -5.6710946 366.99102 -306.64965 0 760600 -306.65134 -306.65134 32.125832 39.052331 25.682046 31.643119 -306.65134 0 760700 -306.65139 -306.65139 0.016843234 -0.019372385 0.058951551 0.010950537 -306.65139 0 760800 -306.65139 -306.65139 0.11357595 -0.12299003 0.16648049 0.2972374 -306.65139 0 760900 -306.65139 -306.65139 0.025428351 0.037309769 0.03143243 0.0075428534 -306.65139 0 761000 -306.65139 -306.65139 -2.0003013e-06 9.4424484e-06 0.00015621773 -0.00017166108 -306.65139 0 761100 -306.65139 -306.65139 -6.4104053e-07 -6.1490032e-07 -6.1396435e-07 -6.9425693e-07 -306.65139 0 761200 -306.65139 -306.65139 -5.9337083e-09 -1.4525662e-08 4.2585771e-09 -7.5340397e-09 -306.65139 0 761275 -306.65139 -306.65139 -2.2404288e-09 -6.7239004e-09 1.0929526e-09 -1.0903386e-09 -306.65139 0 Loop time of 0.627963 on 1 procs for 743 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.649649278 -306.651389359 -306.651389359 Force two-norm initial, final = 0.505455 9.61799e-12 Force max component initial, final = 0.433401 7.94141e-12 Final line search alpha, max atom move = 1 7.94141e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53944 | 0.53944 | 0.53944 | 0.0 | 85.90 Neigh | 0.016756 | 0.016756 | 0.016756 | 0.0 | 2.67 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 2.81 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.05334 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 761275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761275 -306.60814 -306.60814 249.70414 294.63397 11.570031 442.90843 -306.60814 0 761300 -306.61028 -306.61028 -61.772881 19.581902 -114.36513 -90.535414 -306.61028 0 761400 -306.61057 -306.61057 -0.63810634 0.30438553 -1.5692571 -0.64944744 -306.61057 0 761500 -306.61057 -306.61057 0.78576501 -0.057891927 0.73742446 1.6777625 -306.61057 0 761600 -306.61057 -306.61057 -0.32545061 -0.28565357 -0.62694757 -0.063750697 -306.61057 0 761700 -306.61057 -306.61057 0.0099318729 -0.033198115 0.032778289 0.030215445 -306.61057 0 761800 -306.61057 -306.61057 -0.0021397539 -0.0046698785 0.0037818045 -0.0055311877 -306.61057 0 761815 -306.61057 -306.61057 -3.5190715e-05 -0.00055220632 -0.00017439401 0.00062102819 -306.61057 0 Loop time of 0.47564 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 = -306.608139103 -306.610571342 -306.610571342 Force two-norm initial, final = 0.648132 1.16174e-06 Force max component initial, final = 0.523174 7.3354e-07 Final line search alpha, max atom move = 1 7.3354e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40383 | 0.40383 | 0.40383 | 0.0 | 84.90 Neigh | 0.016616 | 0.016616 | 0.016616 | 0.0 | 3.49 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 2.88 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.11 Other | | 0.04086 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 761815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761815 -306.5662 -306.5662 280.8613 349.97884 23.600422 469.00464 -306.5662 0 761900 -306.56878 -306.56878 -0.40822129 -14.716269 10.39864 3.0929647 -306.56878 0 762000 -306.56881 -306.56881 0.55089537 0.68453693 0.33367402 0.63447517 -306.56881 0 762100 -306.56881 -306.56881 -0.0029595696 -0.010370515 -0.0015678427 0.0030596494 -306.56881 0 762200 -306.56881 -306.56881 -0.0087494841 -0.0097826995 -0.0072609289 -0.0092048238 -306.56881 0 762300 -306.56881 -306.56881 -9.6295383e-06 -8.7617513e-06 -1.0360122e-05 -9.766742e-06 -306.56881 0 762390 -306.56881 -306.56881 1.3642671e-09 7.70904e-09 2.7904995e-09 -6.4067382e-09 -306.56881 0 Loop time of 0.511879 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.566202547 -306.568808069 -306.568808069 Force two-norm initial, final = 0.710007 4.13338e-11 Force max component initial, final = 0.554174 9.10953e-12 Final line search alpha, max atom move = 1 9.10953e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43239 | 0.43239 | 0.43239 | 0.0 | 84.47 Neigh | 0.019941 | 0.019941 | 0.019941 | 0.0 | 3.90 Comm | 0.015322 | 0.015322 | 0.015322 | 0.0 | 2.99 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.10 Other | | 0.04362 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 762390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762390 -306.52714 -306.52714 279.78678 350.72278 30.823106 457.81446 -306.52714 0 762400 -306.52888 -306.52888 -75.110663 -120.07508 -119.44127 14.18436 -306.52888 0 762500 -306.52946 -306.52946 -7.7592241 -14.497785 -4.6942008 -4.0856866 -306.52946 0 762600 -306.52946 -306.52946 -0.96383151 -1.9021751 -1.0668639 0.077544504 -306.52946 0 762700 -306.52946 -306.52946 -0.53693735 -0.028088846 -0.36730141 -1.2154218 -306.52946 0 762800 -306.52946 -306.52946 -0.12434355 -0.50190211 -0.17427102 0.30314246 -306.52946 0 762900 -306.52946 -306.52946 -0.00050636037 -0.0093455976 0.020696305 -0.012869788 -306.52946 0 763000 -306.52946 -306.52946 -0.00031557783 -0.00036088146 -0.00029689922 -0.0002889528 -306.52946 0 763100 -306.52946 -306.52946 -3.4847373e-05 -4.3990323e-05 -1.5003971e-05 -4.5547825e-05 -306.52946 0 763200 -306.52946 -306.52946 2.0168084e-07 1.7053338e-07 5.1730468e-07 -8.2795535e-08 -306.52946 0 763283 -306.52946 -306.52946 -3.4565129e-11 6.0685656e-10 1.3272728e-09 -2.0378247e-09 -306.52946 0 Loop time of 0.823192 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.527142991 -306.529460976 -306.529460976 Force two-norm initial, final = 0.697308 3.91215e-12 Force max component initial, final = 0.541149 2.40882e-12 Final line search alpha, max atom move = 1 2.40882e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70286 | 0.70286 | 0.70286 | 0.0 | 85.38 Neigh | 0.025331 | 0.025331 | 0.025331 | 0.0 | 3.08 Comm | 0.023281 | 0.023281 | 0.023281 | 0.0 | 2.83 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.07066 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 763283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763283 -306.49319 -306.49319 252.99876 303.92726 31.224517 423.84451 -306.49319 0 763300 -306.49452 -306.49452 -6.9655003 3.1627294 -26.370001 2.310771 -306.49452 0 763400 -306.49496 -306.49496 -0.48219789 0.20878944 0.26257343 -1.9179565 -306.49496 0 763500 -306.49496 -306.49496 -0.39701201 -0.58332913 -0.12142441 -0.4862825 -306.49496 0 763600 -306.49496 -306.49496 -0.38255005 -0.47641348 -0.52258939 -0.14864727 -306.49496 0 763700 -306.49496 -306.49496 0.046190326 0.066934288 -0.015558884 0.087195574 -306.49496 0 763800 -306.49496 -306.49496 -0.0019284644 -0.0024085703 -3.0594617e-05 -0.0033462282 -306.49496 0 763900 -306.49496 -306.49496 -0.0044670452 -0.0049938113 -0.0049401538 -0.0034671704 -306.49496 0 764000 -306.49496 -306.49496 -4.5462102e-07 -3.1226065e-07 -4.9822792e-07 -5.5337449e-07 -306.49496 0 764100 -306.49496 -306.49496 -3.3393805e-08 4.8655274e-07 6.5740503e-08 -6.5247466e-07 -306.49496 0 764200 -306.49496 -306.49496 8.9047394e-10 8.4276003e-10 -6.9873253e-10 2.5273943e-09 -306.49496 0 764222 -306.49496 -306.49496 -4.5576328e-09 -3.9709836e-09 -6.3719132e-09 -3.3300017e-09 -306.49496 0 Loop time of 0.829456 on 1 procs for 939 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.493185258 -306.494962371 -306.494962371 Force two-norm initial, final = 0.628232 9.83631e-12 Force max component initial, final = 0.501185 7.53931e-12 Final line search alpha, max atom move = 1 7.53931e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70614 | 0.70614 | 0.70614 | 0.0 | 85.13 Neigh | 0.029459 | 0.029459 | 0.029459 | 0.0 | 3.55 Comm | 0.023449 | 0.023449 | 0.023449 | 0.0 | 2.83 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.10 Other | | 0.06939 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 764222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764222 -306.46581 -306.46581 206.46266 218.48358 26.18058 374.72382 -306.46581 0 764300 -306.46692 -306.46692 8.8494669 40.261576 -15.433883 1.7207069 -306.46692 0 764400 -306.46698 -306.46698 -1.2530244 -1.2254078 -0.83223125 -1.7014341 -306.46698 0 764500 -306.46699 -306.46699 -0.81351786 -0.068092327 -0.77196387 -1.6004974 -306.46699 0 764600 -306.46699 -306.46699 -0.41265468 -0.31105142 -0.54284525 -0.38406736 -306.46699 0 764700 -306.46699 -306.46699 -0.038927654 -0.090782002 -0.19910602 0.17310506 -306.46699 0 764800 -306.46699 -306.46699 0.0059661952 0.03055758 0.014273431 -0.026932426 -306.46699 0 764900 -306.46699 -306.46699 -0.0063683207 0.0017815927 -0.017989176 -0.0028973792 -306.46699 0 765000 -306.46699 -306.46699 -2.5428131e-06 -4.4150718e-06 -1.251663e-06 -1.9617045e-06 -306.46699 0 765100 -306.46699 -306.46699 -2.5170394e-09 -1.8341337e-09 -5.6907894e-10 -5.1479055e-09 -306.46699 0 765162 -306.46699 -306.46699 -7.4682836e-08 -1.045247e-07 -5.7981358e-08 -6.1542447e-08 -306.46699 0 Loop time of 0.807133 on 1 procs for 940 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.465814971 -306.466987383 -306.466987383 Force two-norm initial, final = 0.520136 1.60674e-10 Force max component initial, final = 0.443262 1.23661e-10 Final line search alpha, max atom move = 1 1.23661e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69615 | 0.69615 | 0.69615 | 0.0 | 86.25 Neigh | 0.019334 | 0.019334 | 0.019334 | 0.0 | 2.40 Comm | 0.022539 | 0.022539 | 0.022539 | 0.0 | 2.79 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.10 Other | | 0.06811 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 765162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765162 -306.44577 -306.44577 139.01964 96.903398 19.402911 300.7526 -306.44577 0 765200 -306.44629 -306.44629 0.59071443 5.6673215 -2.4896942 -1.405484 -306.44629 0 765300 -306.44636 -306.44636 -3.8513683 -13.462858 4.3285451 -2.4197924 -306.44636 0 765400 -306.44637 -306.44637 -0.079071704 -0.12555865 -0.65056835 0.53891188 -306.44637 0 765500 -306.44637 -306.44637 -0.039076319 -0.11176531 0.11347457 -0.11893822 -306.44637 0 765600 -306.44637 -306.44637 -0.0051046918 0.0067600648 -0.018497456 -0.0035766841 -306.44637 0 765700 -306.44637 -306.44637 -6.1279395e-06 2.0152885e-05 -0.00011753747 7.9000764e-05 -306.44637 0 765800 -306.44637 -306.44637 -1.5905844e-05 -1.7188024e-05 -1.7070619e-05 -1.3458891e-05 -306.44637 0 765900 -306.44637 -306.44637 1.4632762e-07 1.0663616e-07 -1.9771713e-07 5.3006383e-07 -306.44637 0 766000 -306.44637 -306.44637 -1.06941e-08 -1.4545187e-08 4.3952769e-09 -2.193239e-08 -306.44637 0 766059 -306.44637 -306.44637 5.9743383e-09 1.2458895e-08 1.7625008e-09 3.7016188e-09 -306.44637 0 Loop time of 0.79024 on 1 procs for 897 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.445765803 -306.446366167 -306.446366167 Force two-norm initial, final = 0.377194 1.59728e-11 Force max component initial, final = 0.355874 1.47453e-11 Final line search alpha, max atom move = 1 1.47453e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67585 | 0.67585 | 0.67585 | 0.0 | 85.52 Neigh | 0.023552 | 0.023552 | 0.023552 | 0.0 | 2.98 Comm | 0.022127 | 0.022127 | 0.022127 | 0.0 | 2.80 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.06776 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 766059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766059 -306.43276 -306.43276 51.779724 -52.270696 12.318098 195.29177 -306.43276 0 766100 -306.43294 -306.43294 -14.881844 5.6797773 -28.689624 -21.635685 -306.43294 0 766200 -306.43298 -306.43298 2.3053926 0.31225888 4.1055128 2.4984063 -306.43298 0 766300 -306.43298 -306.43298 0.63883108 1.270234 0.096347928 0.54991131 -306.43298 0 766400 -306.43298 -306.43298 0.58150282 -0.18571406 1.2811833 0.64903924 -306.43298 0 766500 -306.43298 -306.43298 0.087801542 -0.031861979 0.21922997 0.07603663 -306.43298 0 766600 -306.43298 -306.43298 0.10168347 0.052522399 0.15174754 0.10078048 -306.43298 0 766700 -306.43298 -306.43298 0.025550008 0.030007312 0.021935112 0.0247076 -306.43298 0 766714 -306.43298 -306.43298 0.022947086 0.041067951 0.012707237 0.01506607 -306.43298 0 Loop time of 0.576485 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 = -306.432756763 -306.432978687 -306.432978687 Force two-norm initial, final = 0.241314 7.17974e-05 Force max component initial, final = 0.231136 4.86171e-05 Final line search alpha, max atom move = 1 4.86171e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49766 | 0.49766 | 0.49766 | 0.0 | 86.33 Neigh | 0.012105 | 0.012105 | 0.012105 | 0.0 | 2.10 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 2.78 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.05001 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 766714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766714 -306.42609 -306.42609 -40.199031 -200.06966 5.9335636 73.539 -306.42609 0 766800 -306.42632 -306.42632 1.6508402 1.4226562 2.0728544 1.4570101 -306.42632 0 766900 -306.42632 -306.42632 0.07690605 -0.57503195 0.053714556 0.75203555 -306.42632 0 767000 -306.42632 -306.42632 -0.013658965 0.042290527 0.084294021 -0.16756144 -306.42632 0 767100 -306.42632 -306.42632 0.11219864 0.087808082 0.16780905 0.080978801 -306.42632 0 767200 -306.42632 -306.42632 -0.00044270114 -0.0032825079 -0.0010972232 0.0030516277 -306.42632 0 767300 -306.42632 -306.42632 0.00013837663 0.0028268004 -0.0031222264 0.00071055585 -306.42632 0 767303 -306.42632 -306.42632 9.2999924e-05 -0.00052076216 -0.00076889177 0.0015686537 -306.42632 0 Loop time of 0.499421 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.426088304 -306.426317035 -306.426317035 Force two-norm initial, final = 0.257814 3.61467e-06 Force max component initial, final = 0.236813 1.85632e-06 Final line search alpha, max atom move = 1 1.85632e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4336 | 0.4336 | 0.4336 | 0.0 | 86.82 Neigh | 0.0089164 | 0.0089164 | 0.0089164 | 0.0 | 1.79 Comm | 0.013666 | 0.013666 | 0.013666 | 0.0 | 2.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.04263 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 767303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767303 -306.42551 -306.42551 -119.25851 -313.163 1.2125572 -45.825085 -306.42551 0 767400 -306.42615 -306.42615 1.1662947 -3.9717577 2.4979497 4.9726921 -306.42615 0 767500 -306.42616 -306.42616 0.29649701 0.73457185 0.22002452 -0.065105353 -306.42616 0 767600 -306.42616 -306.42616 0.061811487 0.15951177 -0.096002517 0.1219252 -306.42616 0 767700 -306.42616 -306.42616 0.092750021 0.11758993 0.074127371 0.086532761 -306.42616 0 767800 -306.42616 -306.42616 0.00086377683 0.00066517016 0.00091342689 0.0010127334 -306.42616 0 767900 -306.42616 -306.42616 4.9602087e-06 5.8964834e-06 1.8091143e-06 7.1750284e-06 -306.42616 0 768000 -306.42616 -306.42616 5.2356568e-09 3.5643683e-09 2.2748974e-09 9.8677049e-09 -306.42616 0 768014 -306.42616 -306.42616 -2.1500075e-11 1.1605789e-09 -2.7703051e-09 1.5452259e-09 -306.42616 0 Loop time of 0.610183 on 1 procs for 711 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.425509857 -306.426157154 -306.426157154 Force two-norm initial, final = 0.383724 7.99377e-12 Force max component initial, final = 0.370652 3.27758e-12 Final line search alpha, max atom move = 1 3.27758e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53393 | 0.53393 | 0.53393 | 0.0 | 87.50 Neigh | 0.0052853 | 0.0052853 | 0.0052853 | 0.0 | 0.87 Comm | 0.016741 | 0.016741 | 0.016741 | 0.0 | 2.74 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05346 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 768014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768014 -306.43126 -306.43126 -173.68427 -369.47484 0.67811215 -152.25607 -306.43126 0 768100 -306.43256 -306.43256 9.4791772 2.8935928 -3.2755521 28.819491 -306.43256 0 768200 -306.43258 -306.43258 0.017299726 -0.077809956 0.17353743 -0.043828294 -306.43258 0 768300 -306.43258 -306.43258 0.39250419 0.6339293 0.84190562 -0.29832236 -306.43258 0 768400 -306.43258 -306.43258 -0.0012567017 0.0073765197 -0.0046686896 -0.006477935 -306.43258 0 768500 -306.43258 -306.43258 0.11344252 0.1035615 0.1420021 0.09476394 -306.43258 0 768600 -306.43258 -306.43258 -0.0012822982 -0.0027476257 0.00059395965 -0.0016932285 -306.43258 0 768700 -306.43258 -306.43258 2.5192865e-06 2.8757895e-06 1.9346332e-06 2.7474369e-06 -306.43258 0 768800 -306.43258 -306.43258 -4.0322732e-09 3.9154234e-09 -1.3692587e-08 -2.3196557e-09 -306.43258 0 768860 -306.43258 -306.43258 -4.5533821e-08 -5.5956333e-08 -3.6800995e-08 -4.3844134e-08 -306.43258 0 Loop time of 0.721651 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 = -306.431261379 -306.432577049 -306.432577049 Force two-norm initial, final = 0.484936 9.81734e-11 Force max component initial, final = 0.437207 6.62199e-11 Final line search alpha, max atom move = 1 6.62199e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62628 | 0.62628 | 0.62628 | 0.0 | 86.78 Neigh | 0.011285 | 0.011285 | 0.011285 | 0.0 | 1.56 Comm | 0.020327 | 0.020327 | 0.020327 | 0.0 | 2.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.06287 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768860 -306.44346 -306.44346 -194.99623 -357.04733 4.5662761 -232.50765 -306.44346 0 768900 -306.44519 -306.44519 2.2562982 1.5871612 3.7514855 1.430248 -306.44519 0 769000 -306.44538 -306.44538 0.12307556 0.2111339 -0.14000995 0.29810273 -306.44538 0 769100 -306.44538 -306.44538 0.31831701 0.014451162 0.50614883 0.43435103 -306.44538 0 769200 -306.44539 -306.44539 -0.090568025 0.1375095 -0.28225672 -0.12695685 -306.44539 0 769300 -306.44539 -306.44539 0.00091531774 0.00082431729 0.0010271385 0.00089449746 -306.44539 0 769400 -306.44539 -306.44539 4.4575674e-07 2.5337362e-06 -1.5866353e-06 3.9016935e-07 -306.44539 0 769496 -306.44539 -306.44539 -5.596086e-08 -4.9403999e-08 -5.6751549e-08 -6.1727032e-08 -306.44539 0 Loop time of 0.53696 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 = -306.44346324 -306.445385096 -306.445385096 Force two-norm initial, final = 0.518423 1.15593e-10 Force max component initial, final = 0.422357 7.30131e-11 Final line search alpha, max atom move = 1 7.30131e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46311 | 0.46311 | 0.46311 | 0.0 | 86.25 Neigh | 0.011732 | 0.011732 | 0.011732 | 0.0 | 2.18 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 2.80 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.04641 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 32 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 : 769496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769496 -306.46112 -306.46112 -179.00363 -277.93744 10.692549 -269.76598 -306.46112 0 769500 -306.46158 -306.46158 -422.35187 -297.198 -674.33376 -295.52386 -306.46158 0 769600 -306.46313 -306.46313 -2.8151565 3.3769268 -4.9304307 -6.8919657 -306.46313 0 769700 -306.46318 -306.46318 -1.5194392 0.028437109 -5.2561625 0.66940783 -306.46318 0 769800 -306.46318 -306.46318 0.01716103 0.013952304 0.014054524 0.023476261 -306.46318 0 769900 -306.46318 -306.46318 -0.0039074276 -0.003887101 -0.0013225701 -0.0065126118 -306.46318 0 770000 -306.46318 -306.46318 -1.9867853e-05 -0.00027236024 9.448333e-05 0.00011827335 -306.46318 0 770100 -306.46318 -306.46318 -7.7492372e-06 -8.2628597e-06 -1.2688075e-06 -1.3716045e-05 -306.46318 0 770172 -306.46318 -306.46318 -8.6880885e-07 -1.0960397e-06 -5.7799621e-06 4.2695752e-06 -306.46318 0 Loop time of 0.572685 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.46111754 -306.463181856 -306.463181856 Force two-norm initial, final = 0.473752 8.68717e-09 Force max component initial, final = 0.328639 6.8294e-09 Final line search alpha, max atom move = 1 6.8294e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48142 | 0.48142 | 0.48142 | 0.0 | 84.06 Neigh | 0.024332 | 0.024332 | 0.024332 | 0.0 | 4.25 Comm | 0.017351 | 0.017351 | 0.017351 | 0.0 | 3.03 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.04878 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 770172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770172 -306.48094 -306.48094 -125.77408 -151.93036 20.928794 -246.32069 -306.48094 0 770200 -306.48214 -306.48214 -13.204984 -16.80753 -4.5937668 -18.213656 -306.48214 0 770300 -306.48244 -306.48244 -11.817214 -4.0531649 -23.371371 -8.027106 -306.48244 0 770400 -306.48244 -306.48244 -0.7400136 -0.60866485 -0.81420518 -0.79717076 -306.48244 0 770500 -306.48244 -306.48244 0.0044263289 -0.058444799 0.13139596 -0.059672171 -306.48244 0 770600 -306.48244 -306.48244 0.0048616822 -0.0076248695 0.009257779 0.012952137 -306.48244 0 770700 -306.48244 -306.48244 0.00034368515 0.00035583354 0.00031959904 0.00035562287 -306.48244 0 770800 -306.48244 -306.48244 1.1494121e-06 -6.417993e-06 1.5338023e-05 -5.4717941e-06 -306.48244 0 770875 -306.48244 -306.48244 -4.5681511e-07 -1.1866185e-06 -7.6714978e-06 7.4876709e-06 -306.48244 0 Loop time of 0.613668 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480940146 -306.482443888 -306.482443888 Force two-norm initial, final = 0.357561 1.85489e-08 Force max component initial, final = 0.291133 9.06202e-09 Final line search alpha, max atom move = 1 9.06202e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5176 | 0.5176 | 0.5176 | 0.0 | 84.34 Neigh | 0.022739 | 0.022739 | 0.022739 | 0.0 | 3.71 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 2.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.11 Other | | 0.05433 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 770875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770875 -306.49685 -306.49685 -44.319503 -19.086299 39.799152 -153.67136 -306.49685 0 770900 -306.49729 -306.49729 -1.7535872 0.65928196 -3.4635713 -2.4564723 -306.49729 0 771000 -306.4974 -306.4974 0.8809465 1.5266341 0.47986663 0.63633872 -306.4974 0 771100 -306.4974 -306.4974 -0.95430162 -1.4129709 -0.31454201 -1.1353919 -306.4974 0 771200 -306.4974 -306.4974 0.14937929 0.15638878 0.13031386 0.16143523 -306.4974 0 771300 -306.4974 -306.4974 0.24892542 0.26219595 0.25621509 0.22836522 -306.4974 0 771400 -306.4974 -306.4974 0.0062868902 0.007369997 -0.00081138011 0.012302054 -306.4974 0 771500 -306.4974 -306.4974 0.00042177275 0.00069655195 -0.00090709283 0.0014758591 -306.4974 0 771600 -306.4974 -306.4974 4.514697e-06 1.6803437e-05 1.4146262e-05 -1.7405607e-05 -306.4974 0 771696 -306.4974 -306.4974 -2.7623048e-10 -1.4400857e-08 -2.805562e-08 4.1627785e-08 -306.4974 0 Loop time of 0.699795 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.496848081 -306.497404825 -306.497404825 Force two-norm initial, final = 0.1986 3.02516e-10 Force max component initial, final = 0.181569 5.84035e-11 Final line search alpha, max atom move = 1 5.84035e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5961 | 0.5961 | 0.5961 | 0.0 | 85.18 Neigh | 0.020416 | 0.020416 | 0.020416 | 0.0 | 2.92 Comm | 0.0205 | 0.0205 | 0.0205 | 0.0 | 2.93 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.10 Other | | 0.06192 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 771696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771696 -306.50194 -306.50194 44.707802 76.76069 61.481372 -4.118657 -306.50194 0 771700 -306.50195 -306.50195 -15.108589 7.7364725 -1.3888119 -51.673426 -306.50195 0 771800 -306.50199 -306.50199 2.1607838 2.5945408 2.0796584 1.8081522 -306.50199 0 771900 -306.50199 -306.50199 0.02941626 0.062427088 0.037457861 -0.011636169 -306.50199 0 772000 -306.50199 -306.50199 -0.084772009 -0.087223029 -0.29688789 0.1297949 -306.50199 0 772097 -306.50199 -306.50199 0.00017095714 0.00021679975 0.00025413838 4.1933277e-05 -306.50199 0 Loop time of 0.332924 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.50194151 -306.50198893 -306.50198893 Force two-norm initial, final = 0.117666 1.99119e-06 Force max component initial, final = 0.0906822 3.84728e-07 Final line search alpha, max atom move = 1 3.84728e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28451 | 0.28451 | 0.28451 | 0.0 | 85.46 Neigh | 0.0087159 | 0.0087159 | 0.0087159 | 0.0 | 2.62 Comm | 0.0098228 | 0.0098228 | 0.0098228 | 0.0 | 2.95 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.10 Other | | 0.02945 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 772097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772097 -306.49213 -306.49213 127.06407 125.08836 82.726674 173.37719 -306.49213 0 772100 -306.4922 -306.4922 170.66124 174.53223 192.9795 144.472 -306.4922 0 772200 -306.49277 -306.49277 -18.016932 -28.595664 -10.1399 -15.315231 -306.49277 0 772300 -306.49281 -306.49281 0.62017152 1.0188646 -0.12808955 0.96973954 -306.49281 0 772400 -306.49281 -306.49281 0.15383576 0.49119974 0.3477279 -0.37742034 -306.49281 0 772500 -306.49281 -306.49281 -0.019187499 0.02976765 0.019243192 -0.10657334 -306.49281 0 772600 -306.49281 -306.49281 -0.0070557589 -0.029185506 -0.011422805 0.019441034 -306.49281 0 772700 -306.49281 -306.49281 -0.040076958 -0.11928809 -0.084486446 0.083543661 -306.49281 0 772800 -306.49281 -306.49281 -0.0099999245 -0.042252469 -0.11245733 0.12471003 -306.49281 0 772837 -306.49281 -306.49281 3.0914246e-05 0.0095702023 -0.0070539793 -0.0024234802 -306.49281 0 Loop time of 0.636164 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.492132846 -306.492814285 -306.492814285 Force two-norm initial, final = 0.280432 2.85597e-05 Force max component initial, final = 0.204832 1.13092e-05 Final line search alpha, max atom move = 1 1.13092e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53471 | 0.53471 | 0.53471 | 0.0 | 84.05 Neigh | 0.026199 | 0.026199 | 0.026199 | 0.0 | 4.12 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 3.05 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.05507 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 772837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772837 -306.46871 -306.46871 195.16069 144.04208 101.91108 339.52891 -306.46871 0 772900 -306.4709 -306.4709 35.749346 52.964815 24.022851 30.260373 -306.4709 0 773000 -306.47118 -306.47118 -6.5534624 -7.4156583 -5.8745384 -6.3701904 -306.47118 0 773100 -306.47118 -306.47118 0.22705487 0.017616026 0.67140891 -0.0078603291 -306.47118 0 773200 -306.47118 -306.47118 -0.0096898851 0.071342665 -0.027615975 -0.072796345 -306.47118 0 773300 -306.47118 -306.47118 0.0009162894 -0.0018428414 -0.0017230425 0.0063147521 -306.47118 0 773341 -306.47118 -306.47118 -0.0011046536 -0.0012760845 -0.0010487188 -0.00098915763 -306.47118 0 Loop time of 0.434478 on 1 procs for 504 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.468714624 -306.471178134 -306.471178134 Force two-norm initial, final = 0.473438 2.28216e-06 Force max component initial, final = 0.401228 1.50874e-06 Final line search alpha, max atom move = 1 1.50874e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35378 | 0.35378 | 0.35378 | 0.0 | 81.43 Neigh | 0.030023 | 0.030023 | 0.030023 | 0.0 | 6.91 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 3.19 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.11 Other | | 0.03624 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 773341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773341 -306.43765 -306.43765 237.4008 142.24171 115.95269 454.00802 -306.43765 0 773400 -306.44191 -306.44191 29.301301 39.914252 22.774147 25.215504 -306.44191 0 773500 -306.44215 -306.44215 0.32370518 0.46381614 0.25103841 0.25626097 -306.44215 0 773600 -306.44215 -306.44215 -0.42092859 -0.29817616 -0.17425139 -0.79035822 -306.44215 0 773700 -306.44215 -306.44215 0.12494071 -0.050333368 0.22601845 0.19913704 -306.44215 0 773800 -306.44215 -306.44215 0.00051960854 -0.00027667872 0.0021624598 -0.00032695551 -306.44215 0 773849 -306.44215 -306.44215 -0.0001901676 -0.0011719764 0.00031212274 0.00028935083 -306.44215 0 Loop time of 0.453222 on 1 procs for 508 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.437646825 -306.4421544 -306.4421544 Force two-norm initial, final = 0.610788 1.48414e-06 Force max component initial, final = 0.536737 1.38647e-06 Final line search alpha, max atom move = 1 1.38647e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3665 | 0.3665 | 0.3665 | 0.0 | 80.87 Neigh | 0.034253 | 0.034253 | 0.034253 | 0.0 | 7.56 Comm | 0.013937 | 0.013937 | 0.013937 | 0.0 | 3.08 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.10 Other | | 0.03802 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 83 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 : 773849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773849 -306.4058 -306.4058 249.98527 128.71795 123.63463 497.60322 -306.4058 0 773900 -306.41127 -306.41127 -19.74028 5.575849 15.329082 -80.125772 -306.41127 0 774000 -306.4115 -306.4115 -7.7678043 -22.386662 3.2789508 -4.1957018 -306.4115 0 774100 -306.41154 -306.41154 -0.46684734 -0.019343097 -1.0617638 -0.31943516 -306.41154 0 774200 -306.41154 -306.41154 0.86590871 1.4548507 0.36616858 0.77670686 -306.41154 0 774300 -306.41154 -306.41154 0.0046631671 0.0077983938 0.0017786357 0.0044124717 -306.41154 0 774400 -306.41154 -306.41154 0.0016563851 -0.0012773205 0.0038064682 0.0024400076 -306.41154 0 774500 -306.41154 -306.41154 0.00026911997 7.8616969e-06 0.00050142847 0.00029806974 -306.41154 0 774600 -306.41154 -306.41154 -8.8211896e-08 5.0078556e-07 4.0035582e-07 -1.1657771e-06 -306.41154 0 774700 -306.41154 -306.41154 -5.4900748e-10 1.2806324e-09 -9.4406443e-09 6.5129895e-09 -306.41154 0 774800 -306.41154 -306.41154 2.7337304e-09 2.6675186e-09 6.268364e-09 -7.3469135e-10 -306.41154 0 774815 -306.41154 -306.41154 1.2652194e-09 -2.4740603e-09 2.4828989e-10 6.0214285e-09 -306.41154 0 Loop time of 0.81025 on 1 procs for 966 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.405797269 -306.41153755 -306.41153755 Force two-norm initial, final = 0.665539 8.97111e-12 Force max component initial, final = 0.588585 7.12137e-12 Final line search alpha, max atom move = 1 7.12137e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68034 | 0.68034 | 0.68034 | 0.0 | 83.97 Neigh | 0.033762 | 0.033762 | 0.033762 | 0.0 | 4.17 Comm | 0.0252 | 0.0252 | 0.0252 | 0.0 | 3.11 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.11 Other | | 0.06988 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 774815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774815 -306.37752 -306.37752 237.3631 108.57148 122.8707 480.64713 -306.37752 0 774900 -306.38329 -306.38329 -3.2026565 -4.0741744 -2.3209459 -3.2128492 -306.38329 0 775000 -306.38336 -306.38336 0.2287807 0.33684211 0.14743668 0.20206332 -306.38336 0 775100 -306.38336 -306.38336 0.06716636 -0.38333561 -0.70688029 1.291715 -306.38336 0 775200 -306.38336 -306.38336 -0.0057894335 -0.0043776255 -0.0062873366 -0.0067033385 -306.38336 0 775290 -306.38336 -306.38336 2.5997235e-05 9.1466448e-06 2.4095202e-05 4.4749859e-05 -306.38336 0 Loop time of 0.410702 on 1 procs for 475 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.377522074 -306.383358317 -306.383358317 Force two-norm initial, final = 0.647165 1.99792e-07 Force max component initial, final = 0.56884 5.29563e-08 Final line search alpha, max atom move = 1 5.29563e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33453 | 0.33453 | 0.33453 | 0.0 | 81.45 Neigh | 0.028316 | 0.028316 | 0.028316 | 0.0 | 6.89 Comm | 0.012824 | 0.012824 | 0.012824 | 0.0 | 3.12 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.10 Other | | 0.03453 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 775290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775290 -306.35427 -306.35427 210.06042 85.485262 112.64151 432.05448 -306.35427 0 775300 -306.35849 -306.35849 -9.9304962 101.92586 -42.273356 -89.443996 -306.35849 0 775400 -306.35945 -306.35945 -1.9259072 -1.9018012 -1.9381914 -1.9377289 -306.35945 0 775500 -306.35946 -306.35946 -0.16191948 -0.1076802 -0.20006775 -0.1780105 -306.35946 0 775600 -306.35946 -306.35946 0.26560024 0.28509653 0.38500039 0.12670381 -306.35946 0 775700 -306.35946 -306.35946 0.002397542 0.0010423719 0.00046214096 0.0056881131 -306.35946 0 775800 -306.35946 -306.35946 -9.0989975e-06 6.9850589e-07 -1.6382709e-05 -1.1612789e-05 -306.35946 0 775900 -306.35946 -306.35946 -1.624764e-07 -2.8799738e-07 6.5205172e-08 -2.6463699e-07 -306.35946 0 776000 -306.35946 -306.35946 5.1891459e-09 3.7347707e-09 3.6507352e-09 8.1819318e-09 -306.35946 0 776096 -306.35946 -306.35946 2.4628662e-09 -1.6176088e-09 4.6340553e-09 4.3721521e-09 -306.35946 0 Loop time of 0.668409 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.354269905 -306.359463993 -306.359463993 Force two-norm initial, final = 0.587795 8.32355e-12 Force max component initial, final = 0.51159 5.48916e-12 Final line search alpha, max atom move = 1 5.48916e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56802 | 0.56802 | 0.56802 | 0.0 | 84.98 Neigh | 0.021685 | 0.021685 | 0.021685 | 0.0 | 3.24 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 2.94 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.05823 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 55 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 : 776096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776096 -306.336 -306.336 181.34353 68.03887 94.842413 381.1493 -306.336 0 776100 -306.33756 -306.33756 -133.58671 -468.87603 -432.79957 500.91547 -306.33756 0 776200 -306.34031 -306.34031 -8.6907577 -5.959343 -4.9387367 -15.174193 -306.34031 0 776300 -306.34032 -306.34032 0.20587135 0.0815557 0.34876119 0.18729716 -306.34032 0 776400 -306.34032 -306.34032 0.062260305 0.13101378 0.072420492 -0.016653355 -306.34032 0 776500 -306.34032 -306.34032 0.01818833 0.09380271 0.051524675 -0.090762394 -306.34032 0 776566 -306.34032 -306.34032 0.0018496608 -0.014677659 0.021145031 -0.00091838977 -306.34032 0 Loop time of 0.439355 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.336002941 -306.340322604 -306.340322604 Force two-norm initial, final = 0.522 3.13235e-05 Force max component initial, final = 0.451511 2.50563e-05 Final line search alpha, max atom move = 1 2.50563e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35372 | 0.35372 | 0.35372 | 0.0 | 80.51 Neigh | 0.033413 | 0.033413 | 0.033413 | 0.0 | 7.61 Comm | 0.014005 | 0.014005 | 0.014005 | 0.0 | 3.19 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.10 Other | | 0.03771 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 776566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776566 -306.32219 -306.32219 166.42991 78.525445 72.201074 348.56322 -306.32219 0 776600 -306.32555 -306.32555 4.7644793 19.422924 -20.956836 15.82735 -306.32555 0 776700 -306.32571 -306.32571 0.85471752 0.71874667 1.8088587 0.036547235 -306.32571 0 776800 -306.32573 -306.32573 0.017930865 0.39505929 0.049749222 -0.39101592 -306.32573 0 776900 -306.32573 -306.32573 -0.14054907 -0.18617806 -0.1543406 -0.081128544 -306.32573 0 777000 -306.32573 -306.32573 -0.079891967 0.06000332 -0.20802662 -0.091652604 -306.32573 0 777100 -306.32573 -306.32573 -0.026557772 -0.026367731 -0.11199333 0.058687749 -306.32573 0 777200 -306.32573 -306.32573 0.027897725 0.042744538 0.022034925 0.018913712 -306.32573 0 777300 -306.32573 -306.32573 0.012109451 0.14520122 0.0133416 -0.12221447 -306.32573 0 777356 -306.32573 -306.32573 0.0018335668 -0.026302183 0.0050367061 0.026766177 -306.32573 0 Loop time of 0.703555 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.322193894 -306.325726883 -306.325726883 Force two-norm initial, final = 0.47797 4.50211e-05 Force max component initial, final = 0.413064 3.17194e-05 Final line search alpha, max atom move = 1 3.17194e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58563 | 0.58563 | 0.58563 | 0.0 | 83.24 Neigh | 0.033795 | 0.033795 | 0.033795 | 0.0 | 4.80 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 3.01 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.11 Other | | 0.06206 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 777356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777356 -306.32067 -306.32067 50.55478 35.35713 -25.016689 141.3239 -306.32067 0 777400 -306.32085 -306.32085 0.13769514 -3.714424 -1.9973367 6.1248461 -306.32085 0 777500 -306.32087 -306.32087 1.3031866 1.7660504 3.1407144 -0.99720495 -306.32087 0 777600 -306.32087 -306.32087 1.220382 0.47862399 0.6595222 2.5229998 -306.32087 0 777700 -306.32088 -306.32088 0.83617969 1.4864629 1.0014583 0.020617856 -306.32088 0 777800 -306.32088 -306.32088 0.024912169 0.029335833 0.072060635 -0.026659961 -306.32088 0 777900 -306.32088 -306.32088 0.0080122225 0.0096334049 0.017187189 -0.0027839266 -306.32088 0 778000 -306.32088 -306.32088 0.00027738698 0.00035097656 0.000289701 0.00019148339 -306.32088 0 778100 -306.32088 -306.32088 2.2202054e-07 -1.4570593e-05 9.3154697e-06 5.9211854e-06 -306.32088 0 778200 -306.32088 -306.32088 -3.8972757e-08 -2.6835514e-08 -5.5458854e-08 -3.4623902e-08 -306.32088 0 778300 -306.32088 -306.32088 -1.6138101e-09 1.9166145e-09 -5.9239156e-09 -8.3412902e-10 -306.32088 0 778332 -306.32088 -306.32088 -9.8915901e-11 1.2138466e-09 3.3393957e-10 -1.8445338e-09 -306.32088 0 Loop time of 0.834619 on 1 procs for 976 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320666162 -306.320875864 -306.320875864 Force two-norm initial, final = 0.179078 3.02387e-12 Force max component initial, final = 0.167532 2.18645e-12 Final line search alpha, max atom move = 1 2.18645e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7119 | 0.7119 | 0.7119 | 0.0 | 85.30 Neigh | 0.022912 | 0.022912 | 0.022912 | 0.0 | 2.75 Comm | 0.024384 | 0.024384 | 0.024384 | 0.0 | 2.92 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.11 Other | | 0.07433 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 778332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778332 -306.30836 -306.30836 172.40624 116.67223 63.585311 336.96118 -306.30836 0 778400 -306.31118 -306.31118 7.5548178 29.030315 12.305812 -18.671673 -306.31118 0 778500 -306.31128 -306.31128 1.2528061 1.823323 -2.1007128 4.035808 -306.31128 0 778600 -306.31128 -306.31128 0.037375739 0.14261742 0.019057657 -0.049547863 -306.31128 0 778700 -306.31128 -306.31128 -0.015687958 0.03968452 -0.05364572 -0.033102674 -306.31128 0 778800 -306.31128 -306.31128 -1.4608758e-05 6.2892929e-05 0.00024744008 -0.00035415928 -306.31128 0 778900 -306.31128 -306.31128 1.1643359e-07 5.4768697e-08 4.2097219e-07 -1.2644012e-07 -306.31128 0 779000 -306.31128 -306.31128 2.206269e-08 -1.8137633e-08 4.0214705e-08 4.4110999e-08 -306.31128 0 779049 -306.31128 -306.31128 -2.8556092e-08 -3.0916966e-08 -4.5894373e-08 -8.8569353e-09 -306.31128 0 Loop time of 0.630639 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308356808 -306.311276077 -306.311276077 Force two-norm initial, final = 0.467667 6.67374e-11 Force max component initial, final = 0.399488 5.44291e-11 Final line search alpha, max atom move = 1 5.44291e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52436 | 0.52436 | 0.52436 | 0.0 | 83.15 Neigh | 0.031447 | 0.031447 | 0.031447 | 0.0 | 4.99 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 3.09 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.10 Other | | 0.0546 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779049 -306.30255 -306.30255 165.02802 137.35073 33.429895 324.30344 -306.30255 0 779100 -306.30472 -306.30472 7.8706969 15.788026 -0.75036972 8.5744338 -306.30472 0 779200 -306.30481 -306.30481 -2.2321275 -3.8747544 -1.7537416 -1.0678866 -306.30481 0 779300 -306.30481 -306.30481 -2.6864437 -3.6424237 -1.8341274 -2.5827801 -306.30481 0 779400 -306.30481 -306.30481 -1.1788428 -1.4015999 -1.1875136 -0.9474149 -306.30481 0 779500 -306.30481 -306.30481 0.52911448 1.0320828 0.87026932 -0.31500866 -306.30481 0 779600 -306.30481 -306.30481 0.3693518 0.57316868 0.09041818 0.44446856 -306.30481 0 779700 -306.30481 -306.30481 0.15439237 0.089070989 0.11076049 0.26334563 -306.30481 0 779800 -306.30481 -306.30481 0.006035641 0.0032862368 -0.001851192 0.016671878 -306.30481 0 779900 -306.30481 -306.30481 2.2527508e-05 -0.00082703311 9.3732024e-05 0.00080088361 -306.30481 0 780000 -306.30481 -306.30481 -3.3757585e-06 -1.2267027e-05 2.385486e-06 -2.4573487e-07 -306.30481 0 780100 -306.30481 -306.30481 -2.5918797e-06 -8.9985436e-06 -8.396538e-08 1.3068699e-06 -306.30481 0 780200 -306.30481 -306.30481 -1.3820095e-09 -3.9169028e-09 1.1230082e-08 -1.1459208e-08 -306.30481 0 780239 -306.30481 -306.30481 1.3647341e-07 1.6321337e-07 1.142072e-07 1.3199966e-07 -306.30481 0 Loop time of 1.02304 on 1 procs for 1190 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302549463 -306.304814649 -306.304814649 Force two-norm initial, final = 0.449182 2.85456e-10 Force max component initial, final = 0.384609 1.93606e-10 Final line search alpha, max atom move = 1 1.93606e-10 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8878 | 0.8878 | 0.8878 | 0.0 | 86.78 Neigh | 0.012613 | 0.012613 | 0.012613 | 0.0 | 1.23 Comm | 0.028489 | 0.028489 | 0.028489 | 0.0 | 2.78 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.10 Other | | 0.09285 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 33 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 : 780239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780239 -306.29888 -306.29888 143.47213 134.4213 4.1209375 291.87417 -306.29888 0 780300 -306.30043 -306.30043 -4.9113682 0.14790171 -15.675972 0.79396545 -306.30043 0 780400 -306.30047 -306.30047 0.47797855 0.75304228 0.075469473 0.60542389 -306.30047 0 780500 -306.30047 -306.30047 0.45742377 -0.09685616 0.9537067 0.51542077 -306.30047 0 780600 -306.30047 -306.30047 0.11237775 0.09446815 0.18868904 0.053976045 -306.30047 0 780700 -306.30047 -306.30047 0.0014494355 -0.018050664 0.033956561 -0.01155759 -306.30047 0 780800 -306.30047 -306.30047 0.00027577305 0.00034743023 0.00022093614 0.00025895279 -306.30047 0 780821 -306.30047 -306.30047 -2.7336727e-05 7.6615676e-05 -8.7961184e-05 -7.0664674e-05 -306.30047 0 Loop time of 0.518691 on 1 procs for 582 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298877317 -306.300468309 -306.300468309 Force two-norm initial, final = 0.403629 1.99007e-07 Force max component initial, final = 0.346257 1.04388e-07 Final line search alpha, max atom move = 1 1.04388e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43259 | 0.43259 | 0.43259 | 0.0 | 83.40 Neigh | 0.023816 | 0.023816 | 0.023816 | 0.0 | 4.59 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 3.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.04569 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 780821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780821 -306.29617 -306.29617 110.3472 110.86484 -19.661 239.83777 -306.29617 0 780900 -306.29713 -306.29713 -9.2312238 -14.278135 -5.4640874 -7.9514491 -306.29713 0 781000 -306.29715 -306.29715 -0.29512262 -0.16328902 -0.048363725 -0.67371512 -306.29715 0 781100 -306.29715 -306.29715 -0.39111542 -0.59079409 -0.29413841 -0.28841375 -306.29715 0 781200 -306.29715 -306.29715 -0.00096754557 -0.027042771 0.019085062 0.0050550724 -306.29715 0 781300 -306.29715 -306.29715 0.0016935209 -0.013074156 0.0074211011 0.010733618 -306.29715 0 781400 -306.29715 -306.29715 -0.0014252173 -0.0021829018 -0.001641141 -0.00045160929 -306.29715 0 781500 -306.29715 -306.29715 0.00032868694 -0.003374332 0.0058270621 -0.0014666693 -306.29715 0 781600 -306.29715 -306.29715 -5.2040802e-05 -8.1973022e-05 -4.3532991e-05 -3.0616395e-05 -306.29715 0 781700 -306.29715 -306.29715 -8.550508e-09 1.0250888e-08 2.6425297e-08 -6.232771e-08 -306.29715 0 781710 -306.29715 -306.29715 -2.9954685e-08 -3.9514076e-08 -2.4914665e-08 -2.5435314e-08 -306.29715 0 Loop time of 0.79512 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296165925 -306.297147374 -306.297147374 Force two-norm initial, final = 0.330936 6.99541e-11 Force max component initial, final = 0.2846 4.68932e-11 Final line search alpha, max atom move = 1 4.68932e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67617 | 0.67617 | 0.67617 | 0.0 | 85.04 Neigh | 0.022859 | 0.022859 | 0.022859 | 0.0 | 2.87 Comm | 0.023855 | 0.023855 | 0.023855 | 0.0 | 3.00 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.10 Other | | 0.07126 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 781710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781710 -306.29371 -306.29371 76.525485 81.660317 -34.111345 182.02748 -306.29371 0 781800 -306.29423 -306.29423 2.3006973 4.0686442 1.4960793 1.3373685 -306.29423 0 781900 -306.29423 -306.29423 1.129184 0.78620078 0.65123477 1.9501164 -306.29423 0 782000 -306.29423 -306.29423 0.76237475 -0.15202441 1.0561973 1.3829514 -306.29423 0 782100 -306.29424 -306.29424 2.394767 1.6989983 3.2834542 2.2018484 -306.29424 0 782200 -306.29424 -306.29424 -0.16106737 -0.16115322 -0.16678808 -0.1552608 -306.29424 0 782300 -306.29424 -306.29424 0.039585676 0.043317563 0.063800063 0.011639403 -306.29424 0 782400 -306.29424 -306.29424 -0.0094116814 -0.0087217033 -0.0054782248 -0.014035116 -306.29424 0 782500 -306.29424 -306.29424 -3.3577758e-10 -1.0792966e-07 1.3797358e-07 -3.1051256e-08 -306.29424 0 782600 -306.29424 -306.29424 -5.3323165e-09 -6.0870637e-09 2.7406311e-09 -1.2650517e-08 -306.29424 0 782700 -306.29424 -306.29424 -4.1675814e-09 -9.195433e-09 -2.2062537e-09 -1.1010575e-09 -306.29424 0 782712 -306.29424 -306.29424 -5.3357313e-09 -7.4911578e-09 -4.4312365e-09 -4.0847995e-09 -306.29424 0 Loop time of 0.852749 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293712638 -306.294237642 -306.294237642 Force two-norm initial, final = 0.251577 1.18548e-11 Force max component initial, final = 0.216043 8.8915e-12 Final line search alpha, max atom move = 1 8.8915e-12 Iterations, force evaluations = 1002 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73657 | 0.73657 | 0.73657 | 0.0 | 86.38 Neigh | 0.015385 | 0.015385 | 0.015385 | 0.0 | 1.80 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.80 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.10 Other | | 0.07584 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 782712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782712 -306.29169 -306.29169 48.372475 58.699966 -38.991711 125.40917 -306.29169 0 782800 -306.29191 -306.29191 2.8556772 5.262458 1.8629153 1.4416584 -306.29191 0 782900 -306.29191 -306.29191 1.0697223 0.11997113 1.3583068 1.730889 -306.29191 0 783000 -306.29191 -306.29191 1.4659239 0.12517889 1.5026316 2.7699611 -306.29191 0 783100 -306.29192 -306.29192 1.6658266 0.21567495 1.6692927 3.1125123 -306.29192 0 783200 -306.29192 -306.29192 0.11400529 0.17099321 0.13433961 0.036683057 -306.29192 0 783300 -306.29192 -306.29192 -0.0062272334 -0.02694146 0.012597999 -0.0043382389 -306.29192 0 783400 -306.29192 -306.29192 -0.0045380364 -0.0091165098 0.015667893 -0.020165492 -306.29192 0 783500 -306.29192 -306.29192 -4.3418129e-05 -4.4607653e-05 -4.1544973e-05 -4.4101762e-05 -306.29192 0 783600 -306.29192 -306.29192 -3.871358e-07 1.4217938e-06 -2.2355413e-06 -3.4765985e-07 -306.29192 0 783700 -306.29192 -306.29192 1.1555718e-08 3.7546746e-08 3.5657785e-08 -3.8537377e-08 -306.29192 0 783724 -306.29192 -306.29192 -2.709011e-08 -6.9836056e-09 -1.5623759e-08 -5.8662965e-08 -306.29192 0 Loop time of 0.858321 on 1 procs for 1012 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.291692005 -306.291918278 -306.291918278 Force two-norm initial, final = 0.177299 7.27554e-11 Force max component initial, final = 0.148865 6.96336e-11 Final line search alpha, max atom move = 1 6.96336e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74666 | 0.74666 | 0.74666 | 0.0 | 86.99 Neigh | 0.0096059 | 0.0096059 | 0.0096059 | 0.0 | 1.12 Comm | 0.024233 | 0.024233 | 0.024233 | 0.0 | 2.82 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.10 Other | | 0.07674 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 783724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783724 -306.2907 -306.2907 26.022035 47.278597 -36.668797 67.456306 -306.2907 0 783800 -306.29076 -306.29076 0.6308209 -1.544797 2.5353932 0.90186651 -306.29076 0 783900 -306.29076 -306.29076 0.35380799 0.88930001 0.38807678 -0.21595282 -306.29076 0 784000 -306.29076 -306.29076 0.53771974 -0.096959712 1.3387686 0.37135031 -306.29076 0 784100 -306.29076 -306.29076 0.031338718 0.11623997 0.020915331 -0.043139143 -306.29076 0 784200 -306.29076 -306.29076 -0.0016740805 -0.0017752878 -0.0018906926 -0.0013562612 -306.29076 0 784300 -306.29076 -306.29076 -6.5883011e-05 -0.00010109366 -8.1182286e-05 -1.5373086e-05 -306.29076 0 Loop time of 0.493682 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 = -306.290703874 -306.290761927 -306.290761927 Force two-norm initial, final = 0.10937 2.78778e-07 Force max component initial, final = 0.0800803 1.20011e-07 Final line search alpha, max atom move = 1 1.20011e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43166 | 0.43166 | 0.43166 | 0.0 | 87.44 Neigh | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 0.58 Comm | 0.013857 | 0.013857 | 0.013857 | 0.0 | 2.81 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.10 Other | | 0.04472 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784300 -306.29099 -306.29099 2.9783046 37.432085 -32.192606 3.6954349 -306.29099 0 784400 -306.291 -306.291 -0.10964256 -0.34499078 -0.12853884 0.14460195 -306.291 0 784500 -306.291 -306.291 0.049307533 0.0030527202 0.040804107 0.10406577 -306.291 0 784600 -306.291 -306.291 0.026151397 -0.017967832 0.026171817 0.070250208 -306.291 0 784692 -306.291 -306.291 0.0062185374 0.0075372906 0.0081344808 0.0029838407 -306.291 0 Loop time of 0.347787 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.290991265 -306.290999133 -306.290999133 Force two-norm initial, final = 0.0593367 3.24132e-05 Force max component initial, final = 0.0444393 9.65782e-06 Final line search alpha, max atom move = 1 9.65782e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30512 | 0.30512 | 0.30512 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099411 | 0.0099411 | 0.0099411 | 0.0 | 2.86 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.11 Other | | 0.03229 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784692 -306.29251 -306.29251 -24.832769 21.003659 -27.359779 -68.142186 -306.29251 0 784700 -306.29257 -306.29257 2.4267703 7.5015421 -0.36201859 0.14078751 -306.29257 0 784800 -306.2926 -306.2926 -0.14313928 -0.31716595 -0.078979172 -0.033272731 -306.2926 0 784900 -306.2926 -306.2926 -0.52401212 -0.21398214 -0.67749652 -0.68055772 -306.2926 0 785000 -306.2926 -306.2926 -0.16770206 -0.2255499 -0.051680995 -0.22587528 -306.2926 0 785100 -306.2926 -306.2926 0.12814417 0.14947121 0.068175419 0.16678586 -306.2926 0 785200 -306.2926 -306.2926 0.0047085186 0.0042956072 0.0049979439 0.0048320047 -306.2926 0 785300 -306.2926 -306.2926 0.00012810078 0.00014403111 6.5741035e-05 0.0001745302 -306.2926 0 785400 -306.2926 -306.2926 -1.725068e-07 1.7195748e-05 1.8764531e-05 -3.6477799e-05 -306.2926 0 785500 -306.2926 -306.2926 -6.7602927e-07 -8.7255349e-07 -6.0562185e-07 -5.4991247e-07 -306.2926 0 785593 -306.2926 -306.2926 3.2265823e-09 -4.5143432e-09 4.8704001e-10 1.370705e-08 -306.2926 0 Loop time of 0.759166 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292511486 -306.292601618 -306.292601618 Force two-norm initial, final = 0.0957427 2.67544e-11 Force max component initial, final = 0.0808984 1.62732e-11 Final line search alpha, max atom move = 1 1.62732e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66159 | 0.66159 | 0.66159 | 0.0 | 87.15 Neigh | 0.007688 | 0.007688 | 0.007688 | 0.0 | 1.01 Comm | 0.02178 | 0.02178 | 0.02178 | 0.0 | 2.87 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.11 Other | | 0.06711 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 785593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785593 -306.29488 -306.29488 -62.516504 -11.720522 -25.532874 -150.29612 -306.29488 0 785600 -306.29511 -306.29511 -6.0066679 -6.8716989 -5.4504242 -5.6978806 -306.29511 0 785700 -306.29522 -306.29522 -2.8628743 -2.0086715 -4.557702 -2.0222492 -306.29522 0 785800 -306.29522 -306.29522 -1.556279 -2.1957168 -0.94553702 -1.5275831 -306.29522 0 785900 -306.29523 -306.29523 -1.938461 -0.96842778 -2.0880231 -2.758932 -306.29523 0 786000 -306.29523 -306.29523 -0.40373385 -2.1150154 -0.3478825 1.2516964 -306.29523 0 786100 -306.29523 -306.29523 -0.0029652496 -0.018583084 0.025525649 -0.015838314 -306.29523 0 786200 -306.29523 -306.29523 -0.00012805568 -0.0048359573 0.0027312047 0.0017205855 -306.29523 0 786300 -306.29523 -306.29523 -5.8663907e-05 -5.8416007e-05 -5.8221486e-05 -5.9354228e-05 -306.29523 0 786330 -306.29523 -306.29523 0.00077870615 0.0015563842 4.878998e-05 0.00073094432 -306.29523 0 Loop time of 0.623668 on 1 procs for 737 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 = -306.294884193 -306.295229741 -306.295229741 Force two-norm initial, final = 0.190355 2.04706e-06 Force max component initial, final = 0.178423 1.84739e-06 Final line search alpha, max atom move = 1 1.84739e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53192 | 0.53192 | 0.53192 | 0.0 | 85.29 Neigh | 0.019137 | 0.019137 | 0.019137 | 0.0 | 3.07 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 2.88 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.05386 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 786330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786330 -306.29778 -306.29778 -110.40155 -58.425514 -30.242634 -242.5365 -306.29778 0 786400 -306.29859 -306.29859 35.152481 59.057023 28.789601 17.61082 -306.29859 0 786500 -306.29862 -306.29862 -0.10635906 -0.03103375 -0.93085771 0.64281429 -306.29862 0 786600 -306.29862 -306.29862 0.47510438 0.69065535 0.60536193 0.12929586 -306.29862 0 786700 -306.29862 -306.29862 -0.0069349287 -0.012631501 -0.13652544 0.12835216 -306.29862 0 786800 -306.29862 -306.29862 -0.0048419574 -0.0052378602 -0.0050227563 -0.0042652557 -306.29862 0 786900 -306.29862 -306.29862 -0.00027473657 -0.00024614579 -0.00032823462 -0.00024982929 -306.29862 0 787000 -306.29862 -306.29862 -4.0217321e-07 2.5831997e-06 2.0400211e-06 -5.8297404e-06 -306.29862 0 787100 -306.29862 -306.29862 -1.2818394e-07 4.8218038e-07 -1.1853924e-06 3.186602e-07 -306.29862 0 787200 -306.29862 -306.29862 3.6395834e-09 -3.883488e-09 9.3549396e-09 5.4472988e-09 -306.29862 0 787240 -306.29862 -306.29862 6.6145729e-09 8.6585331e-09 -2.8945999e-10 1.1474646e-08 -306.29862 0 Loop time of 0.81624 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297780704 -306.298617579 -306.298617579 Force two-norm initial, final = 0.310342 1.72262e-11 Force max component initial, final = 0.287891 1.36208e-11 Final line search alpha, max atom move = 1 1.36208e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69602 | 0.69602 | 0.69602 | 0.0 | 85.27 Neigh | 0.022411 | 0.022411 | 0.022411 | 0.0 | 2.75 Comm | 0.02432 | 0.02432 | 0.02432 | 0.0 | 2.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.11 Other | | 0.07247 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 787240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787240 -306.30182 -306.30182 -165.5166 -109.67786 -43.49338 -343.37855 -306.30182 0 787300 -306.30334 -306.30334 44.786091 33.413706 35.502082 65.442485 -306.30334 0 787400 -306.30345 -306.30345 -0.50526258 -0.44884408 -0.54719746 -0.51974621 -306.30345 0 787500 -306.30346 -306.30346 -0.048330609 -0.032233202 -0.053123875 -0.059634752 -306.30346 0 787600 -306.30346 -306.30346 -0.052460238 -0.1338318 0.020178489 -0.043727406 -306.30346 0 787700 -306.30346 -306.30346 -0.00042713176 -0.0022268393 0.00037974172 0.00056570228 -306.30346 0 787800 -306.30346 -306.30346 -1.4946785e-06 -1.2453568e-05 4.6984738e-06 3.2710583e-06 -306.30346 0 787900 -306.30346 -306.30346 -5.6846594e-06 -3.8373094e-06 -7.6604414e-06 -5.5562272e-06 -306.30346 0 788000 -306.30346 -306.30346 -6.730236e-09 7.4495483e-08 -3.1359239e-08 -6.3326952e-08 -306.30346 0 788100 -306.30346 -306.30346 6.5010152e-09 4.8784301e-09 9.9702597e-09 4.6543557e-09 -306.30346 0 788103 -306.30346 -306.30346 1.651422e-08 2.4653189e-08 2.7854427e-09 2.2104027e-08 -306.30346 0 Loop time of 0.741624 on 1 procs for 863 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.301819042 -306.303456216 -306.303456216 Force two-norm initial, final = 0.446144 4.01039e-11 Force max component initial, final = 0.407506 2.92495e-11 Final line search alpha, max atom move = 1 2.92495e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62131 | 0.62131 | 0.62131 | 0.0 | 83.78 Neigh | 0.034599 | 0.034599 | 0.034599 | 0.0 | 4.67 Comm | 0.022394 | 0.022394 | 0.022394 | 0.0 | 3.02 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.10 Other | | 0.06243 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 788103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788103 -306.30891 -306.30891 -219.79499 -152.07869 -63.409651 -443.89662 -306.30891 0 788200 -306.31154 -306.31154 -10.532876 -6.8650415 -14.657175 -10.076412 -306.31154 0 788300 -306.31165 -306.31165 -0.13527626 -0.6564764 -1.7118672 1.9625148 -306.31165 0 788400 -306.31166 -306.31166 -0.15259289 -0.056227769 -0.18109385 -0.22045705 -306.31166 0 788500 -306.31166 -306.31166 -0.0064880625 0.029455204 -0.032679235 -0.016240157 -306.31166 0 788600 -306.31166 -306.31166 2.1349677e-05 -0.00039328871 0.00044608688 1.1250857e-05 -306.31166 0 788700 -306.31166 -306.31166 -2.1755186e-05 -2.3939628e-05 -1.9893228e-05 -2.1432701e-05 -306.31166 0 788800 -306.31166 -306.31166 5.6236772e-07 8.9428421e-07 2.2681393e-07 5.6600503e-07 -306.31166 0 788900 -306.31166 -306.31166 -6.9924585e-09 -2.155264e-08 6.0790274e-09 -5.5037629e-09 -306.31166 0 788915 -306.31166 -306.31166 -3.8492262e-09 -4.0706548e-09 -3.8054617e-09 -3.6715621e-09 -306.31166 0 Loop time of 0.696442 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308908373 -306.311656253 -306.311656253 Force two-norm initial, final = 0.580623 8.68764e-12 Force max component initial, final = 0.526634 4.82768e-12 Final line search alpha, max atom move = 1 4.82768e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59215 | 0.59215 | 0.59215 | 0.0 | 85.03 Neigh | 0.024375 | 0.024375 | 0.024375 | 0.0 | 3.50 Comm | 0.02041 | 0.02041 | 0.02041 | 0.0 | 2.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.05867 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 788915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788915 -306.32194 -306.32194 -263.972 -172.88845 -85.799444 -533.22812 -306.32194 0 789000 -306.32592 -306.32592 11.832273 -10.791032 6.9420103 39.345841 -306.32592 0 789100 -306.32601 -306.32601 -0.025524375 -0.41757767 -1.843617 2.1846215 -306.32601 0 789200 -306.32601 -306.32601 -0.71910849 -0.29442121 -1.1439155 -0.71898878 -306.32601 0 789300 -306.32601 -306.32601 1.2747088 2.0103762 -0.60826283 2.4220131 -306.32601 0 789400 -306.32602 -306.32602 0.031370498 0.088772197 0.00044299975 0.0048962982 -306.32602 0 789432 -306.32602 -306.32602 0.05930253 0.05675765 0.092613714 0.028536227 -306.32602 0 Loop time of 0.496468 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.321941727 -306.326015082 -306.326015082 Force two-norm initial, final = 0.6957 0.000134347 Force max component initial, final = 0.632356 0.000109764 Final line search alpha, max atom move = 1 0.000109764 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39822 | 0.39822 | 0.39822 | 0.0 | 80.21 Neigh | 0.040876 | 0.040876 | 0.040876 | 0.0 | 8.23 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 3.09 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.04145 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789432 -306.34417 -306.34417 -297.00213 -170.29162 -108.67452 -612.04025 -306.34417 0 789500 -306.3493 -306.3493 -61.988768 -100.28008 -62.182766 -23.503459 -306.3493 0 789600 -306.34968 -306.34968 -1.6934618 -1.9387128 -1.0934181 -2.0482545 -306.34968 0 789700 -306.3497 -306.3497 0.58330355 0.35232476 0.62115759 0.77642828 -306.3497 0 789800 -306.3497 -306.3497 -0.1831221 0.35698048 0.94437022 -1.850717 -306.3497 0 789900 -306.3497 -306.3497 0.019163788 0.033002499 0.0043373306 0.020151534 -306.3497 0 790000 -306.3497 -306.3497 0.084741782 0.076209816 0.067448973 0.11056656 -306.3497 0 790100 -306.3497 -306.3497 0.0076974667 0.020868851 0.033783281 -0.031559732 -306.3497 0 790200 -306.3497 -306.3497 0.00030241497 -0.0044803034 0.0049259034 0.0004616449 -306.3497 0 790300 -306.3497 -306.3497 0.00011715752 -0.0019477517 0.0026783974 -0.00037917317 -306.3497 0 790328 -306.3497 -306.3497 0.0012353734 0.00071125736 0.0017819873 0.0012128756 -306.3497 0 Loop time of 0.805725 on 1 procs for 896 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.344165298 -306.349696229 -306.349696229 Force two-norm initial, final = 0.791967 2.6987e-06 Force max component initial, final = 0.725459 2.11081e-06 Final line search alpha, max atom move = 1 2.11081e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67741 | 0.67741 | 0.67741 | 0.0 | 84.07 Neigh | 0.034816 | 0.034816 | 0.034816 | 0.0 | 4.32 Comm | 0.024214 | 0.024214 | 0.024214 | 0.0 | 3.01 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.10 Other | | 0.0683 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 790328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790328 -306.37847 -306.37847 -319.5712 -155.29363 -127.73668 -675.6833 -306.37847 0 790400 -306.3852 -306.3852 55.856356 34.210352 50.148548 83.210167 -306.3852 0 790500 -306.38538 -306.38538 -1.1406359 5.1927297 -7.8613568 -0.75328073 -306.38538 0 790600 -306.38539 -306.38539 -0.15620151 -0.87217206 0.19774521 0.20582232 -306.38539 0 790700 -306.38539 -306.38539 0.071365798 0.075704924 0.06961705 0.068775421 -306.38539 0 790800 -306.38539 -306.38539 0.0060897503 0.038285132 -0.014387375 -0.0056285062 -306.38539 0 790900 -306.38539 -306.38539 3.5673349e-05 3.0281677e-05 -5.0623337e-05 0.00012736171 -306.38539 0 791000 -306.38539 -306.38539 2.199907e-07 -1.2295437e-06 4.7702488e-06 -2.880733e-06 -306.38539 0 791100 -306.38539 -306.38539 -1.9513865e-07 5.8810932e-07 -6.7123755e-07 -5.0228772e-07 -306.38539 0 791137 -306.38539 -306.38539 7.8793929e-09 7.9377432e-09 9.0339986e-09 6.6664368e-09 -306.38539 0 Loop time of 0.727826 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.378474632 -306.385388404 -306.385388404 Force two-norm initial, final = 0.868154 1.87758e-11 Force max component initial, final = 0.800452 1.06949e-11 Final line search alpha, max atom move = 1 1.06949e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58962 | 0.58962 | 0.58962 | 0.0 | 81.01 Neigh | 0.056893 | 0.056893 | 0.056893 | 0.0 | 7.82 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 3.05 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.09 Other | | 0.05828 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 138 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791137 -306.42604 -306.42604 -335.30985 -148.17836 -139.35045 -718.40073 -306.42604 0 791200 -306.43371 -306.43371 17.070781 19.116541 8.5823484 23.513454 -306.43371 0 791300 -306.43403 -306.43403 -0.32768124 -0.70781374 -0.60031492 0.32508494 -306.43403 0 791400 -306.43403 -306.43403 -1.0236651 -0.081221795 -1.2348684 -1.754905 -306.43403 0 791500 -306.43403 -306.43403 -0.0047358959 -0.13761974 0.24171071 -0.11829866 -306.43403 0 791600 -306.43403 -306.43403 0.017815032 -0.0087700555 0.23875633 -0.17654118 -306.43403 0 791700 -306.43403 -306.43403 -4.5343093e-05 -0.0001358857 -0.0012167518 0.0012166083 -306.43403 0 791800 -306.43403 -306.43403 0.0001217415 -0.00022733646 0.00053810686 5.4454107e-05 -306.43403 0 791900 -306.43403 -306.43403 7.3055626e-06 7.6109465e-06 7.5057999e-06 6.7999415e-06 -306.43403 0 791964 -306.43403 -306.43403 -8.9887772e-09 -9.3669373e-09 -1.0240973e-08 -7.3584211e-09 -306.43403 0 Loop time of 0.788472 on 1 procs for 827 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.426040084 -306.434032409 -306.434032409 Force two-norm initial, final = 0.921578 1.95238e-11 Force max component initial, final = 0.850564 1.21169e-11 Final line search alpha, max atom move = 1 1.21169e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65522 | 0.65522 | 0.65522 | 0.0 | 83.10 Neigh | 0.041008 | 0.041008 | 0.041008 | 0.0 | 5.20 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 2.98 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.06782 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 791964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791964 -306.48554 -306.48554 -342.16626 -143.96416 -145.30324 -737.23138 -306.48554 0 792000 -306.49326 -306.49326 22.824568 -55.205333 -38.777366 162.4564 -306.49326 0 792100 -306.49399 -306.49399 2.9713774 1.6442845 3.3188983 3.9509495 -306.49399 0 792200 -306.49402 -306.49402 0.8870597 2.0274873 0.041880422 0.5918114 -306.49402 0 792300 -306.49402 -306.49402 0.70632161 0.60286492 0.34919386 1.166906 -306.49402 0 792400 -306.49402 -306.49402 -0.027764573 -0.022849789 -0.02176934 -0.03867459 -306.49402 0 792500 -306.49402 -306.49402 -0.010696711 -0.021588173 0.063601788 -0.074103747 -306.49402 0 792600 -306.49402 -306.49402 -0.00050249891 0.0014283295 0.001044472 -0.0039802982 -306.49402 0 792700 -306.49402 -306.49402 -0.0021353838 -0.00042826467 -0.0040948868 -0.0018829998 -306.49402 0 792800 -306.49402 -306.49402 1.6928921e-09 3.0671373e-07 -2.4709782e-07 -5.4537231e-08 -306.49402 0 792900 -306.49402 -306.49402 -8.7096957e-09 -1.5005954e-08 -3.1839555e-09 -7.9391776e-09 -306.49402 0 792963 -306.49402 -306.49402 1.6525625e-08 1.773357e-08 1.3074526e-08 1.876878e-08 -306.49402 0 Loop time of 0.887434 on 1 procs for 999 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.485536193 -306.494020119 -306.494020119 Force two-norm initial, final = 0.945836 3.86098e-11 Force max component initial, final = 0.872354 2.22133e-11 Final line search alpha, max atom move = 1 2.22133e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73803 | 0.73803 | 0.73803 | 0.0 | 83.16 Neigh | 0.047547 | 0.047547 | 0.047547 | 0.0 | 5.36 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 2.97 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.07446 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 124 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 : 792963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792963 -306.5529 -306.5529 -333.94712 -134.82465 -145.37894 -721.63778 -306.5529 0 793000 -306.56055 -306.56055 -2.5450662 -24.673666 18.400962 -1.3624943 -306.56055 0 793100 -306.56092 -306.56092 -17.615882 -17.65948 -17.082439 -18.105728 -306.56092 0 793200 -306.56094 -306.56094 0.017339186 0.26162752 -0.078267206 -0.13134276 -306.56094 0 793300 -306.56094 -306.56094 -0.010019803 -0.012771754 0.018829814 -0.036117468 -306.56094 0 793400 -306.56094 -306.56094 0.00030836498 0.0010731927 1.1503364e-05 -0.00015960112 -306.56094 0 793500 -306.56094 -306.56094 1.9461631e-06 1.7928773e-05 -2.0980472e-05 8.8901887e-06 -306.56094 0 793600 -306.56094 -306.56094 -7.1461396e-09 -9.4841536e-08 3.4507227e-08 3.8895891e-08 -306.56094 0 793700 -306.56094 -306.56094 -2.5286628e-08 -3.4807217e-08 -3.2076422e-08 -8.9762431e-09 -306.56094 0 793800 -306.56094 -306.56094 7.6471531e-08 9.6688147e-08 7.0613898e-08 6.2112549e-08 -306.56094 0 793865 -306.56094 -306.56094 -1.0062969e-08 -5.6693936e-09 -1.0827841e-08 -1.3691673e-08 -306.56094 0 Loop time of 0.822327 on 1 procs for 902 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.552900111 -306.560936435 -306.560936435 Force two-norm initial, final = 0.925793 2.53137e-11 Force max component initial, final = 0.85343 1.6196e-11 Final line search alpha, max atom move = 1 1.6196e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7005 | 0.7005 | 0.7005 | 0.0 | 85.18 Neigh | 0.025439 | 0.025439 | 0.025439 | 0.0 | 3.09 Comm | 0.024034 | 0.024034 | 0.024034 | 0.0 | 2.92 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.11 Other | | 0.07132 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 793865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793865 -306.62108 -306.62108 -306.80105 -123.82725 -137.73221 -658.84368 -306.62108 0 793900 -306.6271 -306.6271 -1.5932282 47.5969 38.47646 -90.853045 -306.6271 0 794000 -306.62757 -306.62757 -0.80939451 1.2443131 5.1568076 -8.8293043 -306.62757 0 794100 -306.62759 -306.62759 -1.58938 -1.5419642 -0.55257474 -2.6736009 -306.62759 0 794200 -306.62759 -306.62759 -0.93588522 -1.946364 0.20716933 -1.0684611 -306.62759 0 794300 -306.62759 -306.62759 0.026345293 0.0083059488 0.0039524848 0.066777446 -306.62759 0 794400 -306.62759 -306.62759 0.015105616 0.011591019 0.02871817 0.0050076594 -306.62759 0 794500 -306.62759 -306.62759 0.0086274601 0.01457416 0.016820557 -0.0055123374 -306.62759 0 794600 -306.62759 -306.62759 0.0024329422 0.0034837606 0.0025397068 0.0012753592 -306.62759 0 794700 -306.62759 -306.62759 0.00037642079 0.0011880376 0.00076999018 -0.00082876545 -306.62759 0 794800 -306.62759 -306.62759 8.5365164e-05 6.2552055e-05 7.1130196e-05 0.00012241324 -306.62759 0 794900 -306.62759 -306.62759 -1.8541942e-08 -3.3688857e-08 -3.259707e-08 1.06601e-08 -306.62759 0 795000 -306.62759 -306.62759 -1.0636854e-07 -1.0724444e-07 -1.2114319e-07 -9.0718002e-08 -306.62759 0 795039 -306.62759 -306.62759 4.0289367e-09 5.9884726e-09 2.47828e-09 3.6200574e-09 -306.62759 0 Loop time of 1.05358 on 1 procs for 1174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.62107789 -306.627588574 -306.627588574 Force two-norm initial, final = 0.846372 9.5597e-12 Force max component initial, final = 0.778776 7.07429e-12 Final line search alpha, max atom move = 1 7.07429e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89291 | 0.89291 | 0.89291 | 0.0 | 84.75 Neigh | 0.037344 | 0.037344 | 0.037344 | 0.0 | 3.54 Comm | 0.031249 | 0.031249 | 0.031249 | 0.0 | 2.97 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.10 Other | | 0.09075 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 87 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 : 795039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795039 -306.68086 -306.68086 -259.35006 -114.2437 -122.0583 -541.74818 -306.68086 0 795100 -306.68498 -306.68498 -41.895728 -66.976229 -23.287687 -35.423268 -306.68498 0 795200 -306.68508 -306.68508 4.8992037 4.8524436 5.3758364 4.4693312 -306.68508 0 795300 -306.68509 -306.68509 0.1349071 0.39248774 0.71721614 -0.70498259 -306.68509 0 795400 -306.68509 -306.68509 -0.7979027 -0.60861558 -0.80155571 -0.98353682 -306.68509 0 795500 -306.68509 -306.68509 0.060336271 0.018652816 0.030663274 0.13169272 -306.68509 0 795600 -306.68509 -306.68509 0.035652051 0.036747838 0.046033089 0.024175227 -306.68509 0 795700 -306.68509 -306.68509 0.015365166 0.016401583 0.0049209869 0.024772928 -306.68509 0 795800 -306.68509 -306.68509 -3.7113059e-05 -0.00039193207 0.00038068397 -0.00010009108 -306.68509 0 795900 -306.68509 -306.68509 -1.9089557e-06 6.7417152e-06 -1.187354e-05 -5.9504237e-07 -306.68509 0 796000 -306.68509 -306.68509 -1.5277353e-09 1.2999687e-09 9.0009204e-10 -6.7832668e-09 -306.68509 0 796059 -306.68509 -306.68509 1.5171347e-09 5.9476581e-09 1.3461914e-08 -1.4858168e-08 -306.68509 0 Loop time of 0.929321 on 1 procs for 1020 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.680858681 -306.685086674 -306.685086674 Force two-norm initial, final = 0.70022 2.6087e-11 Force max component initial, final = 0.640089 1.75589e-11 Final line search alpha, max atom move = 1 1.75589e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79379 | 0.79379 | 0.79379 | 0.0 | 85.42 Neigh | 0.025271 | 0.025271 | 0.025271 | 0.0 | 2.72 Comm | 0.027323 | 0.027323 | 0.027323 | 0.0 | 2.94 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.10 Other | | 0.08182 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 796059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796059 -306.72323 -306.72323 -194.31026 -106.09688 -100.61265 -376.22126 -306.72323 0 796100 -306.72506 -306.72506 13.747161 -5.7063853 -9.7515447 56.699413 -306.72506 0 796200 -306.72517 -306.72517 -3.5745236 -4.0092913 -3.768723 -2.9455565 -306.72517 0 796300 -306.72518 -306.72518 -0.25370168 -0.15162521 -0.45058298 -0.15889684 -306.72518 0 796400 -306.72518 -306.72518 -0.15704164 -0.23587609 -0.16423159 -0.071017246 -306.72518 0 796500 -306.72518 -306.72518 -0.00074754156 0.0010740101 0.0052748573 -0.0085914921 -306.72518 0 796600 -306.72518 -306.72518 -1.053448e-06 -1.4368485e-05 6.869893e-05 -5.749079e-05 -306.72518 0 796700 -306.72518 -306.72518 -3.8971231e-08 1.0534694e-07 3.2936944e-07 -5.5163007e-07 -306.72518 0 796706 -306.72518 -306.72518 -1.4075116e-08 -1.4741648e-07 -8.5205966e-08 1.903971e-07 -306.72518 0 Loop time of 0.608265 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.723227042 -306.72517523 -306.72517523 Force two-norm initial, final = 0.496912 9.78959e-10 Force max component initial, final = 0.444363 2.24909e-10 Final line search alpha, max atom move = 1 2.24909e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49646 | 0.49646 | 0.49646 | 0.0 | 81.62 Neigh | 0.040771 | 0.040771 | 0.040771 | 0.0 | 6.70 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 3.09 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.09 Other | | 0.05156 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796706 -306.7425 -306.7425 -114.77429 -90.603678 -72.802547 -180.91664 -306.7425 0 796800 -306.74293 -306.74293 0.17474539 1.3641363 -1.0843982 0.24449806 -306.74293 0 796900 -306.74294 -306.74294 0.56486977 0.58302208 0.2666384 0.84494884 -306.74294 0 797000 -306.74294 -306.74294 0.57543255 0.012287695 0.15699804 1.5570119 -306.74294 0 797100 -306.74294 -306.74294 0.035784067 0.029472532 0.072712665 0.005167003 -306.74294 0 797200 -306.74294 -306.74294 0.00012156269 0.00027841304 -0.0013098376 0.0013961127 -306.74294 0 797300 -306.74294 -306.74294 3.1205535e-06 4.7439735e-06 -5.1761493e-06 9.7938362e-06 -306.74294 0 797400 -306.74294 -306.74294 2.7942086e-06 1.9165997e-06 3.1450386e-06 3.3209876e-06 -306.74294 0 797500 -306.74294 -306.74294 -6.6101369e-10 3.0689346e-11 -4.2305962e-09 2.2168658e-09 -306.74294 0 797600 -306.74294 -306.74294 5.7562443e-09 2.1727401e-08 2.5149227e-09 -6.9735908e-09 -306.74294 0 797609 -306.74294 -306.74294 1.0141665e-08 2.1680767e-08 1.4268457e-08 -5.5242303e-09 -306.74294 0 Loop time of 0.79185 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.742498488 -306.742939713 -306.742939713 Force two-norm initial, final = 0.262481 3.2278e-11 Force max component initial, final = 0.213632 2.5598e-11 Final line search alpha, max atom move = 1 2.5598e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68201 | 0.68201 | 0.68201 | 0.0 | 86.13 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 2.19 Comm | 0.022168 | 0.022168 | 0.022168 | 0.0 | 2.80 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.06939 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 797609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797609 -306.73834 -306.73834 -20.288327 -44.80895 -39.440086 23.384055 -306.73834 0 797700 -306.7384 -306.7384 1.617895 1.442553 0.96885817 2.4422737 -306.7384 0 797800 -306.7384 -306.7384 1.0675751 0.6568007 0.65013249 1.8957921 -306.7384 0 797900 -306.7384 -306.7384 0.17173377 0.12562641 0.23032495 0.15924995 -306.7384 0 798000 -306.7384 -306.7384 -0.32881758 -0.36969473 -0.42734149 -0.18941654 -306.7384 0 798100 -306.7384 -306.7384 0.019694667 0.053931864 -0.0080518591 0.013203996 -306.7384 0 798200 -306.7384 -306.7384 -0.00053454501 -0.007114576 0.00038297615 0.0051279649 -306.7384 0 798300 -306.7384 -306.7384 -0.009522075 -0.016018749 0.0031905273 -0.015738003 -306.7384 0 798400 -306.7384 -306.7384 -2.270281e-05 -2.8250127e-05 -1.7621444e-05 -2.223686e-05 -306.7384 0 798500 -306.7384 -306.7384 1.8155573e-08 1.3393732e-07 5.0273779e-08 -1.2974438e-07 -306.7384 0 798556 -306.7384 -306.7384 7.1380073e-09 -2.3531927e-08 -2.0677672e-09 4.7013716e-08 -306.7384 0 Loop time of 0.798549 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.738342711 -306.738399859 -306.738399859 Force two-norm initial, final = 0.0796425 6.37466e-11 Force max component initial, final = 0.0529044 5.55027e-11 Final line search alpha, max atom move = 1 5.55027e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69813 | 0.69813 | 0.69813 | 0.0 | 87.42 Neigh | 0.0070801 | 0.0070801 | 0.0070801 | 0.0 | 0.89 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 2.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.11 Other | | 0.07015 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 798556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798556 -306.71502 -306.71502 90.412107 62.425373 -5.4066791 214.21763 -306.71502 0 798600 -306.71561 -306.71561 -0.12740076 1.3768295 -1.7449571 -0.014074669 -306.71561 0 798700 -306.71566 -306.71566 1.1670661 1.1343814 1.8282684 0.53854856 -306.71566 0 798800 -306.71566 -306.71566 0.90162069 0.18866535 1.3135285 1.2026682 -306.71566 0 798900 -306.71566 -306.71566 0.99150237 1.2171374 1.6468179 0.11055184 -306.71566 0 799000 -306.71566 -306.71566 -0.027969134 0.016916569 -0.037202833 -0.063621138 -306.71566 0 799100 -306.71566 -306.71566 -9.9809137e-05 -0.00055621604 -0.00017871865 0.00043550727 -306.71566 0 799148 -306.71566 -306.71566 -6.1069739e-05 4.2553254e-05 -0.00032736233 0.00010159986 -306.71566 0 Loop time of 0.497184 on 1 procs for 592 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 = -306.715022367 -306.715664305 -306.715664305 Force two-norm initial, final = 0.276443 6.42429e-07 Force max component initial, final = 0.252913 3.86585e-07 Final line search alpha, max atom move = 1 3.86585e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41842 | 0.41842 | 0.41842 | 0.0 | 84.16 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 4.54 Comm | 0.014358 | 0.014358 | 0.014358 | 0.0 | 2.89 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.10 Other | | 0.04123 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 799148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799148 -306.67892 -306.67892 194.50822 201.57815 20.025363 361.92114 -306.67892 0 799200 -306.6805 -306.6805 -2.4528462 -6.9187807 2.1661221 -2.6058799 -306.6805 0 799300 -306.68056 -306.68056 2.3457684 1.8419243 2.2504564 2.9449245 -306.68056 0 799400 -306.68056 -306.68056 2.0692474 2.3224408 2.307345 1.5779564 -306.68056 0 799500 -306.68056 -306.68056 0.0078894315 0.1073691 0.047626089 -0.1313269 -306.68056 0 799580 -306.68056 -306.68056 0.063068894 0.044448676 0.072260471 0.072497534 -306.68056 0 Loop time of 0.380096 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.678919141 -306.680563285 -306.680563285 Force two-norm initial, final = 0.507202 0.000131866 Force max component initial, final = 0.427344 8.55957e-05 Final line search alpha, max atom move = 1 8.55957e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32645 | 0.32645 | 0.32645 | 0.0 | 85.89 Neigh | 0.0091617 | 0.0091617 | 0.0091617 | 0.0 | 2.41 Comm | 0.010773 | 0.010773 | 0.010773 | 0.0 | 2.83 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.09 Other | | 0.03329 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 799580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799580 -306.63641 -306.63641 263.50368 308.99446 34.055828 447.46074 -306.63641 0 799600 -306.63847 -306.63847 -39.694711 -76.914853 81.957707 -124.12699 -306.63847 0 799700 -306.63881 -306.63881 -0.47709436 -1.6503716 -1.1343094 1.3533979 -306.63881 0 799800 -306.63882 -306.63882 -2.0968414 -1.9129586 -2.034936 -2.3426296 -306.63882 0 799900 -306.63882 -306.63882 -0.14352523 -0.24472067 -0.086077019 -0.099777999 -306.63882 0 800000 -306.63882 -306.63882 -0.00078937383 -0.0012682866 -0.0013303677 0.0002305328 -306.63882 0 800100 -306.63882 -306.63882 -9.1398203e-07 2.1521856e-05 -3.4242811e-05 9.9790092e-06 -306.63882 0 800200 -306.63882 -306.63882 -2.6902402e-07 -1.6227286e-07 -2.3719005e-07 -4.0760914e-07 -306.63882 0 800300 -306.63882 -306.63882 3.9801432e-10 2.0613129e-09 2.1446727e-09 -3.0119426e-09 -306.63882 0 800393 -306.63882 -306.63882 -1.9186483e-09 -3.8850564e-09 -2.7145242e-09 8.436357e-10 -306.63882 0 Loop time of 0.720545 on 1 procs for 813 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 = -306.636411172 -306.638819308 -306.638819308 Force two-norm initial, final = 0.662332 7.95331e-12 Force max component initial, final = 0.528471 4.5888e-12 Final line search alpha, max atom move = 1 4.5888e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61194 | 0.61194 | 0.61194 | 0.0 | 84.93 Neigh | 0.024644 | 0.024644 | 0.024644 | 0.0 | 3.42 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 2.88 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.11 Other | | 0.06226 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 800393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800393 -306.59272 -306.59272 292.0672 360.00607 41.32656 474.86896 -306.59272 0 800400 -306.59443 -306.59443 10.374747 25.769485 -19.179027 24.533784 -306.59443 0 800500 -306.59532 -306.59532 -3.063627 -3.759664 -3.3775263 -2.0536908 -306.59532 0 800600 -306.59534 -306.59534 1.1773611 -0.30714969 1.6984583 2.1407746 -306.59534 0 800700 -306.59534 -306.59534 -0.01769889 0.10975044 -0.0032071256 -0.15963998 -306.59534 0 800800 -306.59534 -306.59534 -0.75319419 -0.85741393 -0.79903035 -0.60313829 -306.59534 0 800900 -306.59534 -306.59534 -0.00088172231 -0.0022426625 -0.012692846 0.012290341 -306.59534 0 801000 -306.59534 -306.59534 -0.001440753 -0.0050764941 -0.0071776865 0.0079319215 -306.59534 0 801100 -306.59534 -306.59534 -3.7029493e-06 -1.3276974e-05 5.6557237e-06 -3.4875973e-06 -306.59534 0 801200 -306.59534 -306.59534 6.5508652e-08 1.6764535e-07 3.070453e-08 -1.8239283e-09 -306.59534 0 801300 -306.59534 -306.59534 -3.6821322e-10 2.5835868e-09 -8.6899401e-09 5.0017136e-09 -306.59534 0 801379 -306.59534 -306.59534 -1.7093142e-09 -4.8287034e-10 -4.3811714e-09 -2.6390102e-10 -306.59534 0 Loop time of 0.862661 on 1 procs for 986 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.592724312 -306.59533878 -306.59533878 Force two-norm initial, final = 0.723337 5.75615e-12 Force max component initial, final = 0.561024 5.17951e-12 Final line search alpha, max atom move = 1 5.17951e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72986 | 0.72986 | 0.72986 | 0.0 | 84.61 Neigh | 0.032183 | 0.032183 | 0.032183 | 0.0 | 3.73 Comm | 0.025672 | 0.025672 | 0.025672 | 0.0 | 2.98 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.10 Other | | 0.0739 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 801379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801379 -306.55159 -306.55159 284.25865 353.40557 40.818145 458.55224 -306.55159 0 801400 -306.55351 -306.55351 -97.349772 9.5914881 -137.80009 -163.84071 -306.55351 0 801500 -306.5539 -306.5539 -0.24864043 -0.2060748 -0.44329029 -0.096556199 -306.5539 0 801600 -306.5539 -306.5539 -1.2292912 -2.8473464 -0.24933979 -0.59118754 -306.5539 0 801700 -306.5539 -306.5539 -0.22607158 -0.45766094 -0.10709798 -0.11345582 -306.5539 0 801800 -306.5539 -306.5539 -0.3362455 -0.0065606615 -0.32803372 -0.67414212 -306.5539 0 801900 -306.5539 -306.5539 -0.046410098 -0.1150082 -0.075370135 0.051148043 -306.5539 0 802000 -306.5539 -306.5539 0.060955797 0.089188025 -0.02398267 0.11766204 -306.5539 0 802100 -306.5539 -306.5539 -8.1283276e-06 -0.0014309359 0.00049423724 0.00091231364 -306.5539 0 802200 -306.5539 -306.5539 -8.5142951e-05 0.00011626276 -2.7623106e-05 -0.00034406851 -306.5539 0 802238 -306.5539 -306.5539 -1.2667078e-06 -1.8568255e-06 -3.1110407e-06 1.1677429e-06 -306.5539 0 Loop time of 0.764205 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.551591465 -306.553900572 -306.553900572 Force two-norm initial, final = 0.700467 1.40892e-08 Force max component initial, final = 0.541949 3.6793e-09 Final line search alpha, max atom move = 1 3.6793e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64816 | 0.64816 | 0.64816 | 0.0 | 84.82 Neigh | 0.029159 | 0.029159 | 0.029159 | 0.0 | 3.82 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 2.87 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.06403 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 802238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802238 -306.5155 -306.5155 250.45307 299.21868 34.402375 417.73814 -306.5155 0 802300 -306.51712 -306.51712 -2.2086331 -3.2593934 -1.3795649 -1.9869409 -306.51712 0 802400 -306.51723 -306.51723 -0.48360716 1.9871271 -4.8657791 1.4278306 -306.51723 0 802500 -306.51723 -306.51723 0.20859398 0.022627191 0.086139185 0.51701557 -306.51723 0 802600 -306.51723 -306.51723 0.045157535 0.12840207 -0.074487113 0.081557643 -306.51723 0 802700 -306.51723 -306.51723 -0.036662995 -0.066101714 0.0032612947 -0.047148565 -306.51723 0 802800 -306.51723 -306.51723 -5.8470597e-05 0.00058531967 3.4752698e-05 -0.00079548416 -306.51723 0 802900 -306.51723 -306.51723 -6.9900615e-07 -3.9367324e-06 2.2252635e-06 -3.8554952e-07 -306.51723 0 803000 -306.51723 -306.51723 2.7159249e-08 7.7569838e-08 3.5442755e-08 -3.1534844e-08 -306.51723 0 803050 -306.51723 -306.51723 -2.074744e-09 -6.2930675e-09 -9.9139817e-10 1.0602335e-09 -306.51723 0 Loop time of 0.722941 on 1 procs for 812 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.515495757 -306.517232568 -306.517232568 Force two-norm initial, final = 0.619286 2.22886e-11 Force max component initial, final = 0.493899 7.4411e-12 Final line search alpha, max atom move = 1 7.4411e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62218 | 0.62218 | 0.62218 | 0.0 | 86.06 Neigh | 0.017438 | 0.017438 | 0.017438 | 0.0 | 2.41 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 2.80 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.06215 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 803050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803050 -306.48614 -306.48614 199.08833 208.66352 25.771137 362.83034 -306.48614 0 803100 -306.48715 -306.48715 -21.036197 -11.463896 -22.224005 -29.42069 -306.48715 0 803200 -306.48724 -306.48724 -8.2002733 -16.969514 -1.6667374 -5.9645683 -306.48724 0 803300 -306.48725 -306.48725 -1.4790417 -1.2910907 -1.5045047 -1.6415296 -306.48725 0 803400 -306.48725 -306.48725 0.025474287 0.015624315 0.018964728 0.041833817 -306.48725 0 803500 -306.48725 -306.48725 -0.0025779359 -5.6075467e-05 0.0038460649 -0.011523797 -306.48725 0 803600 -306.48725 -306.48725 0.0056125024 0.0047785257 0.0064266635 0.0056323179 -306.48725 0 803700 -306.48725 -306.48725 1.7265624e-05 -5.7768766e-05 -2.3606261e-05 0.0001331719 -306.48725 0 803800 -306.48725 -306.48725 5.5935697e-08 -1.8180538e-06 9.4676724e-07 1.0390936e-06 -306.48725 0 803900 -306.48725 -306.48725 -2.4325265e-09 -6.2336025e-09 2.0958839e-09 -3.1598609e-09 -306.48725 0 803939 -306.48725 -306.48725 3.1787853e-08 4.0911035e-08 2.305667e-08 3.1395855e-08 -306.48725 0 Loop time of 0.800636 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.486135451 -306.487248516 -306.487248516 Force two-norm initial, final = 0.50203 6.89745e-11 Force max component initial, final = 0.429132 4.83939e-11 Final line search alpha, max atom move = 1 4.83939e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66638 | 0.66638 | 0.66638 | 0.0 | 83.23 Neigh | 0.043524 | 0.043524 | 0.043524 | 0.0 | 5.44 Comm | 0.023534 | 0.023534 | 0.023534 | 0.0 | 2.94 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.10 Other | | 0.06624 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 803939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803939 -306.46447 -306.46447 129.48927 85.852619 16.12737 286.48781 -306.46447 0 804000 -306.46498 -306.46498 -1.1235917 3.650172 -7.5363883 0.51544117 -306.46498 0 804100 -306.46501 -306.46501 -3.5802403 -2.9854928 -7.2828088 -0.47241919 -306.46501 0 804200 -306.46502 -306.46502 0.016423376 0.033451267 0.017303927 -0.0014850643 -306.46502 0 804300 -306.46502 -306.46502 0.0016019415 0.0159641 -0.017361268 0.0062029919 -306.46502 0 804400 -306.46502 -306.46502 -0.00025893903 -0.00061327494 -0.00059223709 0.00042869494 -306.46502 0 804500 -306.46502 -306.46502 -2.4894822e-05 -2.2061369e-05 -2.7460719e-05 -2.5162378e-05 -306.46502 0 804600 -306.46502 -306.46502 -2.7989201e-08 -7.2854296e-09 -9.4350489e-08 1.7668317e-08 -306.46502 0 804631 -306.46502 -306.46502 1.0199649e-07 9.3336269e-08 3.214342e-08 1.8050978e-07 -306.46502 0 Loop time of 0.618463 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.464466071 -306.465015452 -306.465015452 Force two-norm initial, final = 0.356831 2.44548e-10 Force max component initial, final = 0.338942 2.13534e-10 Final line search alpha, max atom move = 1 2.13534e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52155 | 0.52155 | 0.52155 | 0.0 | 84.33 Neigh | 0.025983 | 0.025983 | 0.025983 | 0.0 | 4.20 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 2.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05247 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804631 -306.45042 -306.45042 40.914606 -63.093155 6.4510369 179.38594 -306.45042 0 804700 -306.45061 -306.45061 -2.046386 -3.0778842 -5.4225485 2.3612747 -306.45061 0 804800 -306.45062 -306.45062 0.63547692 1.101717 0.7492036 0.055510128 -306.45062 0 804900 -306.45062 -306.45062 1.2665604 1.7538871 0.83044005 1.2153542 -306.45062 0 805000 -306.45062 -306.45062 0.27106435 -0.2939461 -1.2072438 2.3143829 -306.45062 0 805100 -306.45062 -306.45062 -0.099305808 -0.35323035 0.069755912 -0.01444298 -306.45062 0 805200 -306.45062 -306.45062 0.00036761631 -0.0093905942 -0.00090655403 0.011399997 -306.45062 0 805211 -306.45062 -306.45062 -0.00073088591 0.0035049395 0.0046516095 -0.010349207 -306.45062 0 Loop time of 0.505443 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.450419757 -306.450616448 -306.450616448 Force two-norm initial, final = 0.226856 3.17616e-05 Force max component initial, final = 0.212275 1.22444e-05 Final line search alpha, max atom move = 1 1.22444e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42242 | 0.42242 | 0.42242 | 0.0 | 83.57 Neigh | 0.026636 | 0.026636 | 0.026636 | 0.0 | 5.27 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 2.90 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.09 Other | | 0.04112 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805211 -306.44338 -306.44338 -53.195475 -211.49715 -2.4248651 54.335589 -306.44338 0 805300 -306.44363 -306.44363 -0.099438401 0.59903473 -0.56064664 -0.3367033 -306.44363 0 805400 -306.44363 -306.44363 0.18720473 -0.33411023 0.64221989 0.25350454 -306.44363 0 805500 -306.44363 -306.44363 0.3081831 0.57930683 0.19472897 0.1505135 -306.44363 0 805600 -306.44363 -306.44363 -0.27117966 -0.42127465 -0.25174243 -0.14052191 -306.44363 0 805700 -306.44363 -306.44363 0.0069904543 0.0072392585 0.0071022476 0.0066298568 -306.44363 0 805730 -306.44363 -306.44363 0.00015644303 0.0041859523 -0.0083391832 0.00462256 -306.44363 0 Loop time of 0.465727 on 1 procs for 519 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.443384577 -306.443631989 -306.443631989 Force two-norm initial, final = 0.264235 1.24897e-05 Force max component initial, final = 0.250293 9.86723e-06 Final line search alpha, max atom move = 1 9.86723e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40503 | 0.40503 | 0.40503 | 0.0 | 86.97 Neigh | 0.0059633 | 0.0059633 | 0.0059633 | 0.0 | 1.28 Comm | 0.012851 | 0.012851 | 0.012851 | 0.0 | 2.76 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.11 Other | | 0.04129 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 805730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805730 -306.44307 -306.44307 -134.36612 -325.07434 -9.942105 -68.081922 -306.44307 0 805800 -306.44379 -306.44379 0.66300125 -2.4283307 0.024731699 4.3926027 -306.44379 0 805900 -306.4438 -306.4438 1.0204709 1.3211713 0.6367388 1.1035027 -306.4438 0 806000 -306.4438 -306.4438 -0.025197444 -0.035048683 -0.11056498 0.070021329 -306.4438 0 806100 -306.4438 -306.4438 0.14095817 0.027817302 0.035639436 0.35941779 -306.4438 0 806200 -306.4438 -306.4438 0.0070224178 0.0050014839 -0.0053737586 0.021439528 -306.4438 0 806300 -306.4438 -306.4438 0.00021287673 0.00059325406 -0.0018216931 0.0018670692 -306.4438 0 806371 -306.4438 -306.4438 -5.1081928e-05 0.0015256774 -0.00051356073 -0.0011653624 -306.4438 0 Loop time of 0.568405 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.443070431 -306.443802235 -306.443802235 Force two-norm initial, final = 0.402591 2.73235e-06 Force max component initial, final = 0.38467 1.80567e-06 Final line search alpha, max atom move = 1 1.80567e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48979 | 0.48979 | 0.48979 | 0.0 | 86.17 Neigh | 0.012142 | 0.012142 | 0.012142 | 0.0 | 2.14 Comm | 0.016055 | 0.016055 | 0.016055 | 0.0 | 2.82 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.11 Other | | 0.04971 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 806371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806371 -306.44959 -306.44959 -190.92389 -381.26654 -15.631176 -175.87396 -306.44959 0 806400 -306.45093 -306.45093 10.096046 10.394809 15.359728 4.5335994 -306.45093 0 806500 -306.45105 -306.45105 1.1960414 2.3081191 1.5485018 -0.26849651 -306.45105 0 806600 -306.45105 -306.45105 0.80693133 1.7306682 0.055178978 0.63494684 -306.45105 0 806700 -306.45106 -306.45106 0.8902859 0.23549501 1.599812 0.83555067 -306.45106 0 806800 -306.45106 -306.45106 0.022566844 -0.0081450036 0.047827307 0.028018228 -306.45106 0 806900 -306.45106 -306.45106 0.15653177 -0.039925887 0.15947292 0.35004826 -306.45106 0 807000 -306.45106 -306.45106 0.050257724 0.050376616 0.15120805 -0.050811489 -306.45106 0 807100 -306.45106 -306.45106 0.17253367 0.16106844 0.19567793 0.16085462 -306.45106 0 807200 -306.45106 -306.45106 -0.011084441 -0.010295426 -0.0080440843 -0.014913812 -306.45106 0 807266 -306.45106 -306.45106 -0.0010035082 -0.0027628252 -0.0021100956 0.0018623964 -306.45106 0 Loop time of 0.813048 on 1 procs for 895 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.449592514 -306.451057124 -306.451057124 Force two-norm initial, final = 0.509309 4.69322e-06 Force max component initial, final = 0.451054 3.2687e-06 Final line search alpha, max atom move = 1 3.2687e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69587 | 0.69587 | 0.69587 | 0.0 | 85.59 Neigh | 0.020563 | 0.020563 | 0.020563 | 0.0 | 2.53 Comm | 0.023182 | 0.023182 | 0.023182 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.07242 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807266 -306.46277 -306.46277 -212.62626 -367.02222 -17.513631 -253.34295 -306.46277 0 807300 -306.4646 -306.4646 0.53003953 -12.252389 21.768045 -7.9255377 -306.4646 0 807400 -306.46482 -306.46482 -0.34670899 6.2426582 -8.1995555 0.91677033 -306.46482 0 807500 -306.46484 -306.46484 -0.43235613 -0.20665105 -0.4968129 -0.59360444 -306.46484 0 807600 -306.46484 -306.46484 -0.65579958 -1.0832888 -0.74288972 -0.1412202 -306.46484 0 807700 -306.46484 -306.46484 -0.044157646 -0.035218836 -0.025988995 -0.071265106 -306.46484 0 807800 -306.46484 -306.46484 0.00031033842 -0.0091398312 -0.0013184621 0.011389309 -306.46484 0 807880 -306.46484 -306.46484 0.00023928198 0.00025346672 0.00028369759 0.00018068162 -306.46484 0 Loop time of 0.53594 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.462768052 -306.464838875 -306.464838875 Force two-norm initial, final = 0.542141 5.65258e-07 Force max component initial, final = 0.434039 3.35244e-07 Final line search alpha, max atom move = 1 3.35244e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44107 | 0.44107 | 0.44107 | 0.0 | 82.30 Neigh | 0.032719 | 0.032719 | 0.032719 | 0.0 | 6.11 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 3.05 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.11 Other | | 0.0451 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 807880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807880 -306.48093 -306.48093 -192.74146 -282.75014 -14.903289 -280.57094 -306.48093 0 807900 -306.48252 -306.48252 -95.064231 -42.561801 -175.40727 -67.223623 -306.48252 0 808000 -306.48298 -306.48298 -7.0428167 2.8062441 -23.101633 -0.83306091 -306.48298 0 808100 -306.48302 -306.48302 0.26541792 -0.34586343 1.1713563 -0.029239133 -306.48302 0 808200 -306.48302 -306.48302 0.47435327 0.51773304 0.77270057 0.13262619 -306.48302 0 808300 -306.48302 -306.48302 -0.022310851 -0.018889735 -0.020959257 -0.027083563 -306.48302 0 808400 -306.48302 -306.48302 -2.0542336e-05 -0.00017668979 0.00015495409 -3.9891307e-05 -306.48302 0 808500 -306.48302 -306.48302 -1.4703947e-05 -2.0373968e-05 -8.9760313e-06 -1.4761841e-05 -306.48302 0 808600 -306.48302 -306.48302 -1.2924807e-06 -1.4179983e-06 -1.3345612e-06 -1.1248825e-06 -306.48302 0 808700 -306.48302 -306.48302 2.7030654e-08 2.4953395e-08 3.3342571e-08 2.2795994e-08 -306.48302 0 808758 -306.48302 -306.48302 2.7004986e-09 2.3242848e-09 4.0433318e-09 1.7338793e-09 -306.48302 0 Loop time of 0.753032 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480931413 -306.483020885 -306.483020885 Force two-norm initial, final = 0.486307 6.62747e-12 Force max component initial, final = 0.334229 4.776e-12 Final line search alpha, max atom move = 1 4.776e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64453 | 0.64453 | 0.64453 | 0.0 | 85.59 Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 2.47 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 2.97 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.11 Other | | 0.06661 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 808758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808758 -306.49983 -306.49983 -131.94556 -148.78001 -7.6939437 -239.36273 -306.49983 0 808800 -306.50094 -306.50094 -46.070986 -28.471132 -17.28717 -92.454658 -306.50094 0 808900 -306.50118 -306.50118 -0.36072979 -0.51717049 0.579175 -1.1441939 -306.50118 0 809000 -306.50118 -306.50118 -0.47012459 -0.58515695 -0.1735567 -0.65166012 -306.50118 0 809100 -306.50118 -306.50118 -0.38724494 -0.094226833 -0.66219932 -0.40530867 -306.50118 0 809200 -306.50118 -306.50118 0.065991635 -0.06449817 0.23536484 0.027108232 -306.50118 0 809300 -306.50118 -306.50118 0.037421736 0.011019067 0.072976587 0.028269553 -306.50118 0 809400 -306.50118 -306.50118 0.016064035 0.0153987 0.017898108 0.014895297 -306.50118 0 809500 -306.50118 -306.50118 1.6313534e-05 -0.00014996702 -0.0002888214 0.00048772903 -306.50118 0 809600 -306.50118 -306.50118 2.0036837e-07 -9.758257e-07 2.7028319e-07 1.3066476e-06 -306.50118 0 809700 -306.50118 -306.50118 -7.1942341e-09 -5.9022228e-08 3.7474866e-08 -3.5339839e-11 -306.50118 0 809740 -306.50118 -306.50118 -6.1794683e-09 -1.8187518e-08 -4.7070743e-09 4.3561869e-09 -306.50118 0 Loop time of 0.865137 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499825897 -306.501178743 -306.501178743 Force two-norm initial, final = 0.346706 2.33207e-11 Force max component initial, final = 0.282819 2.14841e-11 Final line search alpha, max atom move = 1 2.14841e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72092 | 0.72092 | 0.72092 | 0.0 | 83.33 Neigh | 0.04156 | 0.04156 | 0.04156 | 0.0 | 4.80 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 2.99 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.10 Other | | 0.07572 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 809740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809740 -306.51267 -306.51267 -41.085464 -9.5171212 10.604753 -124.34402 -306.51267 0 809800 -306.513 -306.513 0.55704889 2.2855198 -1.6263744 1.0120013 -306.513 0 809900 -306.51303 -306.51303 -0.94356039 -1.009849 -0.92437896 -0.89645318 -306.51303 0 810000 -306.51304 -306.51304 0.29396505 0.32755122 0.43139587 0.12294806 -306.51304 0 810100 -306.51304 -306.51304 -0.16971169 -0.55152768 0.72350588 -0.68111327 -306.51304 0 810157 -306.51304 -306.51304 0.022514194 0.028800082 0.039082029 -0.00033952989 -306.51304 0 Loop time of 0.36882 on 1 procs for 417 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 = -306.512665529 -306.513035535 -306.513035535 Force two-norm initial, final = 0.156208 6.58361e-05 Force max component initial, final = 0.146871 4.61527e-05 Final line search alpha, max atom move = 1 4.61527e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30714 | 0.30714 | 0.30714 | 0.0 | 83.28 Neigh | 0.018002 | 0.018002 | 0.018002 | 0.0 | 4.88 Comm | 0.011007 | 0.011007 | 0.011007 | 0.0 | 2.98 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.10 Other | | 0.03222 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 810157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810157 -306.5125 -306.5125 56.3587 85.591211 37.033829 46.451061 -306.5125 0 810200 -306.51259 -306.51259 -8.4702582 -10.939775 -0.97633581 -13.494664 -306.51259 0 810300 -306.5126 -306.5126 0.57800209 1.0267014 -0.038378611 0.74568354 -306.5126 0 810400 -306.5126 -306.5126 1.5202593 1.4404952 0.57584785 2.544435 -306.5126 0 810500 -306.5126 -306.5126 0.66412959 0.63638441 0.3593093 0.99669508 -306.5126 0 810600 -306.5126 -306.5126 -0.39453178 -0.64803117 -0.46374602 -0.071818146 -306.5126 0 810700 -306.5126 -306.5126 -0.30809722 0.12550271 -0.71504817 -0.33474619 -306.5126 0 810800 -306.5126 -306.5126 -0.45425098 -0.38295089 -0.72927488 -0.25052716 -306.5126 0 810900 -306.5126 -306.5126 0.15620072 0.68152586 -0.24219581 0.029272112 -306.5126 0 811000 -306.5126 -306.5126 0.12697929 0.2911232 0.046454408 0.043360248 -306.5126 0 811100 -306.5126 -306.5126 0.72453879 0.64476737 0.83004152 0.69880748 -306.5126 0 811200 -306.5126 -306.5126 0.0016444162 0.021433087 -0.0039992355 -0.012500603 -306.5126 0 811300 -306.5126 -306.5126 0.00042892194 0.00062756602 0.0011551236 -0.00049592381 -306.5126 0 811316 -306.5126 -306.5126 0.00019799948 0.00021352538 0.00032435892 5.6114144e-05 -306.5126 0 Loop time of 0.998333 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.512502134 -306.512599125 -306.512599125 Force two-norm initial, final = 0.125927 6.81165e-07 Force max component initial, final = 0.101085 3.83115e-07 Final line search alpha, max atom move = 1 3.83115e-07 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86688 | 0.86688 | 0.86688 | 0.0 | 86.83 Neigh | 0.010371 | 0.010371 | 0.010371 | 0.0 | 1.04 Comm | 0.028493 | 0.028493 | 0.028493 | 0.0 | 2.85 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.10 Other | | 0.09134 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 811316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811316 -306.49617 -306.49617 146.39897 133.62503 66.323556 239.24831 -306.49617 0 811400 -306.49727 -306.49727 -5.7888123 15.687751 -8.8098694 -24.244318 -306.49727 0 811500 -306.49736 -306.49736 -2.478599 -4.4678524 0.060204084 -3.0281486 -306.49736 0 811600 -306.49736 -306.49736 -0.060746827 -0.076368517 -0.21503474 0.10916278 -306.49736 0 811700 -306.49736 -306.49736 -0.043087841 -0.022783319 -0.066508073 -0.039972131 -306.49736 0 811800 -306.49736 -306.49736 -0.00092755043 -8.0694093e-05 -0.0065465552 0.003844598 -306.49736 0 811900 -306.49736 -306.49736 -7.2943572e-07 5.4521608e-06 -1.3180715e-06 -6.3223964e-06 -306.49736 0 811916 -306.49736 -306.49736 -0.00086417774 -0.00084069717 -0.00084406601 -0.00090777003 -306.49736 0 Loop time of 0.560355 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.496171563 -306.49736456 -306.49736456 Force two-norm initial, final = 0.34638 1.7706e-06 Force max component initial, final = 0.282584 1.07211e-06 Final line search alpha, max atom move = 1 1.07211e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45167 | 0.45167 | 0.45167 | 0.0 | 80.60 Neigh | 0.042226 | 0.042226 | 0.042226 | 0.0 | 7.54 Comm | 0.017978 | 0.017978 | 0.017978 | 0.0 | 3.21 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04784 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 811916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811916 -306.46663 -306.46663 219.47823 153.12659 95.25576 410.05235 -306.46663 0 812000 -306.46986 -306.46986 16.793301 -4.4274822 16.307194 38.50019 -306.46986 0 812100 -306.47007 -306.47007 1.0203841 1.5427479 2.3279595 -0.80955512 -306.47007 0 812200 -306.47007 -306.47007 -0.12960845 -0.46074128 0.53762888 -0.46571294 -306.47007 0 812300 -306.47007 -306.47007 -0.39934243 -0.3987416 -0.34606788 -0.45321781 -306.47007 0 812400 -306.47007 -306.47007 -0.0033087694 -0.0040523549 -0.0029915987 -0.0028823546 -306.47007 0 812500 -306.47007 -306.47007 -3.4938906e-05 -5.4871482e-05 1.088982e-05 -6.0835057e-05 -306.47007 0 812600 -306.47007 -306.47007 -2.0981797e-06 -1.5875047e-06 -2.8402048e-06 -1.8668296e-06 -306.47007 0 812700 -306.47007 -306.47007 1.8953855e-09 -2.0427839e-08 9.083471e-09 1.7030525e-08 -306.47007 0 812776 -306.47007 -306.47007 -2.9391661e-08 -2.4312296e-08 -2.6643303e-08 -3.7219383e-08 -306.47007 0 Loop time of 0.761887 on 1 procs for 860 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.46662754 -306.47007228 -306.47007228 Force two-norm initial, final = 0.554259 6.57323e-11 Force max component initial, final = 0.484475 4.39664e-11 Final line search alpha, max atom move = 1 4.39664e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62765 | 0.62765 | 0.62765 | 0.0 | 82.38 Neigh | 0.042413 | 0.042413 | 0.042413 | 0.0 | 5.57 Comm | 0.02453 | 0.02453 | 0.02453 | 0.0 | 3.22 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.06638 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812776 -306.43131 -306.43131 264.48414 154.43429 121.37082 517.64732 -306.43131 0 812800 -306.43613 -306.43613 -163.16923 -147.19666 -191.26375 -151.04727 -306.43613 0 812900 -306.43699 -306.43699 20.885359 21.663468 0.79022609 40.202382 -306.43699 0 813000 -306.437 -306.437 0.065480824 -0.028758134 0.13869117 0.086509438 -306.437 0 813100 -306.437 -306.437 -0.10911096 -0.04992352 -0.72940489 0.45199552 -306.437 0 813200 -306.437 -306.437 0.029864628 0.10069721 -0.0848849 0.073781571 -306.437 0 813277 -306.437 -306.437 -0.0030239274 -0.0030341099 -0.0030744727 -0.0029631997 -306.437 0 Loop time of 0.45637 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 = -306.431314564 -306.436999247 -306.436999247 Force two-norm initial, final = 0.689534 7.02241e-06 Force max component initial, final = 0.611897 3.63651e-06 Final line search alpha, max atom move = 1 3.63651e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35802 | 0.35802 | 0.35802 | 0.0 | 78.45 Neigh | 0.045004 | 0.045004 | 0.045004 | 0.0 | 9.86 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 3.31 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.10 Other | | 0.03773 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813277 -306.39754 -306.39754 275.99942 143.7071 138.91364 545.37752 -306.39754 0 813300 -306.4031 -306.4031 10.554166 -10.622946 26.02717 16.258273 -306.4031 0 813400 -306.40411 -306.40411 4.2667481 3.986611 4.5670706 4.2465625 -306.40411 0 813500 -306.40428 -306.40428 -0.10660784 -2.0685634 1.4973709 0.25136898 -306.40428 0 813600 -306.40428 -306.40428 0.16705498 -0.52155613 0.21024485 0.81247621 -306.40428 0 813700 -306.40428 -306.40428 0.058891596 0.05384083 0.061323141 0.061510816 -306.40428 0 813800 -306.40428 -306.40428 0.0001518615 0.0051235128 -0.0061592512 0.0014913229 -306.40428 0 813900 -306.40428 -306.40428 -0.00024676399 -0.00027763413 -0.0002407741 -0.00022188375 -306.40428 0 813985 -306.40428 -306.40428 -3.1150716e-06 -3.3574735e-06 -3.2371477e-06 -2.7505937e-06 -306.40428 0 Loop time of 0.598643 on 1 procs for 708 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -306.397538867 -306.404281651 -306.404281651 Force two-norm initial, final = 0.729626 6.60963e-08 Force max component initial, final = 0.64506 1.42591e-08 Final line search alpha, max atom move = 0.5 7.12954e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49895 | 0.49895 | 0.49895 | 0.0 | 83.35 Neigh | 0.028913 | 0.028913 | 0.028913 | 0.0 | 4.83 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 3.10 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.10 Other | | 0.0515 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 813985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813985 -306.36909 -306.36909 259.06662 123.99061 143.02728 510.18196 -306.36909 0 814000 -306.37446 -306.37446 -32.18412 -9.476211 -51.071905 -36.004243 -306.37446 0 814100 -306.37556 -306.37556 1.5305457 1.7146213 1.1901938 1.6868221 -306.37556 0 814200 -306.37557 -306.37557 -0.080244639 -0.49120073 -0.38245753 0.63292434 -306.37557 0 814300 -306.37557 -306.37557 0.094683186 0.11149771 -0.10093915 0.273491 -306.37557 0 814400 -306.37557 -306.37557 -0.0062110711 -0.005068533 0.0022025096 -0.01576719 -306.37557 0 814500 -306.37557 -306.37557 0.00046938802 -0.0035373947 0.0044795002 0.00046605857 -306.37557 0 814600 -306.37557 -306.37557 -1.3635389e-06 -2.5547626e-07 2.0358336e-05 -2.4193477e-05 -306.37557 0 814700 -306.37557 -306.37557 -5.9891079e-07 -2.3574104e-07 -3.5295769e-08 -1.5256956e-06 -306.37557 0 814800 -306.37557 -306.37557 1.9252356e-08 -8.6594679e-09 6.854162e-08 -2.1250829e-09 -306.37557 0 814838 -306.37557 -306.37557 -5.9336164e-08 -5.9734578e-08 -8.0241973e-08 -3.8031942e-08 -306.37557 0 Loop time of 0.742735 on 1 procs for 853 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.369085267 -306.375571107 -306.375571107 Force two-norm initial, final = 0.691655 1.30375e-10 Force max component initial, final = 0.603797 9.50113e-11 Final line search alpha, max atom move = 1 9.50113e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61564 | 0.61564 | 0.61564 | 0.0 | 82.89 Neigh | 0.038695 | 0.038695 | 0.038695 | 0.0 | 5.21 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 3.07 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.10 Other | | 0.0647 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814838 -306.34658 -306.34658 227.14372 99.858608 134.35304 447.21953 -306.34658 0 814900 -306.35202 -306.35202 -35.887059 -10.288907 -50.641757 -46.730512 -306.35202 0 815000 -306.35212 -306.35212 -0.10633534 2.8704738 0.30521554 -3.4946954 -306.35212 0 815100 -306.35212 -306.35212 -1.1621563 -2.0687146 -0.44801366 -0.96974065 -306.35212 0 815200 -306.35213 -306.35213 -0.11801804 0.39888079 -0.18995941 -0.56297552 -306.35213 0 815300 -306.35213 -306.35213 -0.00022165664 -0.0060256182 0.0011403936 0.0042202547 -306.35213 0 815400 -306.35213 -306.35213 -1.5884645e-05 -1.4652971e-05 -2.3642569e-05 -9.3583963e-06 -306.35213 0 815500 -306.35213 -306.35213 1.0435358e-07 -7.3823225e-07 2.5704953e-06 -1.5192024e-06 -306.35213 0 815544 -306.35213 -306.35213 3.4760041e-09 3.1920797e-09 -4.6582217e-09 1.1894154e-08 -306.35213 0 Loop time of 0.59851 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.346583554 -306.352125495 -306.352125495 Force two-norm initial, final = 0.615723 1.73961e-11 Force max component initial, final = 0.529571 1.40842e-11 Final line search alpha, max atom move = 1 1.40842e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49552 | 0.49552 | 0.49552 | 0.0 | 82.79 Neigh | 0.033098 | 0.033098 | 0.033098 | 0.0 | 5.53 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 3.04 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.05096 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 815544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815544 -306.32946 -306.32946 194.78281 80.790214 115.93581 387.6224 -306.32946 0 815600 -306.33382 -306.33382 1.2655631 -47.793372 49.840223 1.7498382 -306.33382 0 815700 -306.33393 -306.33393 -0.40692662 0.072175821 0.54756006 -1.8405157 -306.33393 0 815800 -306.33394 -306.33394 0.48613813 0.48975191 0.50459719 0.4640653 -306.33394 0 815900 -306.33394 -306.33394 0.2061427 0.24387637 0.86161289 -0.48706115 -306.33394 0 816000 -306.33394 -306.33394 -0.050685029 -0.040225483 -0.052011421 -0.059818181 -306.33394 0 816100 -306.33394 -306.33394 0.037465128 0.047901437 0.077207449 -0.0127135 -306.33394 0 816185 -306.33394 -306.33394 -0.01102114 -0.0087219186 -0.020563901 -0.003777602 -306.33394 0 Loop time of 0.572333 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329455724 -306.333937599 -306.333937599 Force two-norm initial, final = 0.538779 3.08558e-05 Force max component initial, final = 0.459213 2.43694e-05 Final line search alpha, max atom move = 1 2.43694e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47599 | 0.47599 | 0.47599 | 0.0 | 83.17 Neigh | 0.027368 | 0.027368 | 0.027368 | 0.0 | 4.78 Comm | 0.017464 | 0.017464 | 0.017464 | 0.0 | 3.05 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.11 Other | | 0.0508 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 816185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816185 -306.3169 -306.3169 177.08766 89.218105 91.056522 350.98835 -306.3169 0 816200 -306.32007 -306.32007 -76.872444 -70.515037 -56.413344 -103.68895 -306.32007 0 816300 -306.32049 -306.32049 -0.24254925 -1.1807176 2.6611889 -2.2081191 -306.32049 0 816400 -306.3205 -306.3205 -0.31117952 -0.64302065 0.645147 -0.93566491 -306.3205 0 816500 -306.3205 -306.3205 -0.30062889 -0.20631504 -0.50747123 -0.18810039 -306.3205 0 816600 -306.3205 -306.3205 0.16158575 0.26952803 0.03172197 0.18350726 -306.3205 0 816700 -306.3205 -306.3205 0.0049623299 0.0051329122 0.0055306864 0.0042233912 -306.3205 0 816800 -306.3205 -306.3205 0.00081599762 0.00073322897 0.00097614663 0.00073861727 -306.3205 0 816900 -306.3205 -306.3205 -1.2016193e-08 5.2712873e-07 1.5570768e-06 -2.1202541e-06 -306.3205 0 817000 -306.3205 -306.3205 -1.0624562e-08 -8.5081893e-08 7.4472266e-08 -2.1264058e-08 -306.3205 0 817076 -306.3205 -306.3205 -2.1704323e-10 2.0780765e-09 1.0619738e-09 -3.79118e-09 -306.3205 0 Loop time of 0.797967 on 1 procs for 891 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.316897907 -306.320495374 -306.320495374 Force two-norm initial, final = 0.488354 9.14839e-12 Force max component initial, final = 0.415977 4.4933e-12 Final line search alpha, max atom move = 1 4.4933e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67047 | 0.67047 | 0.67047 | 0.0 | 84.02 Neigh | 0.030726 | 0.030726 | 0.030726 | 0.0 | 3.85 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.98 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.10 Other | | 0.07201 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817076 -306.31671 -306.31671 36.170033 27.637646 -24.328597 105.20105 -306.31671 0 817100 -306.3168 -306.3168 -12.642764 18.467186 -15.11796 -41.277519 -306.3168 0 817200 -306.31683 -306.31683 0.49449154 0.52298608 0.48158033 0.47890822 -306.31683 0 817300 -306.31683 -306.31683 -0.23039869 -0.21973752 0.046160436 -0.51761899 -306.31683 0 817400 -306.31683 -306.31683 -0.24597051 -0.38234666 0.0018603106 -0.35742519 -306.31683 0 817500 -306.31683 -306.31683 -0.0015381585 0.017295612 -0.012743897 -0.0091661903 -306.31683 0 817600 -306.31683 -306.31683 -3.8513692e-06 4.4056463e-06 -6.0335515e-06 -9.9262023e-06 -306.31683 0 817700 -306.31683 -306.31683 -7.5198565e-09 -6.8940177e-09 -1.0557408e-09 -1.4609811e-08 -306.31683 0 817800 -306.31683 -306.31683 -1.9839394e-09 1.191492e-09 -4.6582379e-10 -6.6774865e-09 -306.31683 0 817900 -306.31683 -306.31683 2.5162459e-09 3.6852727e-09 7.7876074e-10 3.0847044e-09 -306.31683 0 Loop time of 0.66907 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 = -306.31671068 -306.316826579 -306.316826579 Force two-norm initial, final = 0.134917 7.13981e-12 Force max component initial, final = 0.124724 4.36942e-12 Final line search alpha, max atom move = 1 4.36942e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5738 | 0.5738 | 0.5738 | 0.0 | 85.76 Neigh | 0.017946 | 0.017946 | 0.017946 | 0.0 | 2.68 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 2.90 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.10 Other | | 0.05708 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817900 -306.30521 -306.30521 178.02769 122.67392 73.892642 337.5165 -306.30521 0 818000 -306.30809 -306.30809 13.956634 17.275288 5.6926747 18.901939 -306.30809 0 818100 -306.30814 -306.30814 -0.11707348 -0.16941847 0.10631863 -0.28812059 -306.30814 0 818200 -306.30814 -306.30814 -0.22889858 -0.22100505 -0.047872418 -0.41781827 -306.30814 0 818300 -306.30814 -306.30814 0.26373026 0.58918276 0.055103236 0.14690477 -306.30814 0 818400 -306.30814 -306.30814 0.17205422 0.35581018 0.20795827 -0.047605785 -306.30814 0 818500 -306.30814 -306.30814 0.1569284 0.25282197 0.17707377 0.040889457 -306.30814 0 818600 -306.30814 -306.30814 0.10633893 0.090181188 0.20301596 0.025819641 -306.30814 0 818697 -306.30814 -306.30814 0.00012961844 0.0003348851 1.1040941e-05 4.292929e-05 -306.30814 0 Loop time of 0.670612 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.30521246 -306.308136992 -306.308136992 Force two-norm initial, final = 0.472499 8.9502e-07 Force max component initial, final = 0.40018 3.97177e-07 Final line search alpha, max atom move = 1 3.97177e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56678 | 0.56678 | 0.56678 | 0.0 | 84.52 Neigh | 0.026283 | 0.026283 | 0.026283 | 0.0 | 3.92 Comm | 0.020179 | 0.020179 | 0.020179 | 0.0 | 3.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.11 Other | | 0.05655 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 818697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818697 -306.30028 -306.30028 168.08071 139.74336 40.810977 323.68781 -306.30028 0 818700 -306.30051 -306.30051 317.79878 306.63955 314.12734 332.62944 -306.30051 0 818800 -306.30251 -306.30251 -2.4821834 -4.3229477 -1.7762692 -1.3473334 -306.30251 0 818900 -306.30253 -306.30253 -0.13180691 -0.43371991 0.056109162 -0.017809977 -306.30253 0 819000 -306.30253 -306.30253 -0.21865732 -0.53916727 0.11402462 -0.23082932 -306.30253 0 819100 -306.30253 -306.30253 -0.03814031 -0.077685889 0.086904309 -0.12363935 -306.30253 0 819200 -306.30253 -306.30253 0.0098305307 -0.0017498889 0.011519967 0.019721514 -306.30253 0 819241 -306.30253 -306.30253 0.071042364 0.099102868 0.078356404 0.035667819 -306.30253 0 Loop time of 0.480244 on 1 procs for 544 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 = -306.300280611 -306.302526045 -306.302526045 Force two-norm initial, final = 0.450134 0.000156596 Force max component initial, final = 0.383915 0.000117569 Final line search alpha, max atom move = 1 0.000117569 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38816 | 0.38816 | 0.38816 | 0.0 | 80.83 Neigh | 0.038302 | 0.038302 | 0.038302 | 0.0 | 7.98 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 3.01 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.10 Other | | 0.03874 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819241 -306.29731 -306.29731 141.11663 130.43249 8.1523518 284.76504 -306.29731 0 819300 -306.29881 -306.29881 -7.9384158 -5.3303068 -12.235774 -6.2491661 -306.29881 0 819400 -306.29884 -306.29884 -0.014471581 0.13704954 -0.24936013 0.068895853 -306.29884 0 819500 -306.29885 -306.29885 -0.040192778 0.062489325 -0.13533526 -0.047732403 -306.29885 0 819600 -306.29885 -306.29885 0.00052599345 -0.0092636106 0.056476191 -0.0456346 -306.29885 0 819700 -306.29885 -306.29885 0.01167107 0.022669285 0.014512507 -0.0021685819 -306.29885 0 819781 -306.29885 -306.29885 -0.00084605039 -0.0024348817 0.0027805108 -0.0028837803 -306.29885 0 Loop time of 0.467543 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 = -306.29731142 -306.298845707 -306.298845707 Force two-norm initial, final = 0.393995 5.803e-06 Force max component initial, final = 0.337857 3.4215e-06 Final line search alpha, max atom move = 1 3.4215e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39493 | 0.39493 | 0.39493 | 0.0 | 84.47 Neigh | 0.018114 | 0.018114 | 0.018114 | 0.0 | 3.87 Comm | 0.014076 | 0.014076 | 0.014076 | 0.0 | 3.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.03982 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 819781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819781 -306.29494 -306.29494 102.76247 100.88758 -19.10043 226.50027 -306.29494 0 819800 -306.29574 -306.29574 7.4518203 31.522268 -7.1309943 -2.0358129 -306.29574 0 819900 -306.29585 -306.29585 0.038075605 0.25750574 -0.40938731 0.26610838 -306.29585 0 820000 -306.29585 -306.29585 -0.54868787 -0.57264813 -0.62096197 -0.4524535 -306.29585 0 820100 -306.29585 -306.29585 -0.23621828 -0.1162896 -0.28586132 -0.30650392 -306.29585 0 820200 -306.29585 -306.29585 -0.10202251 -0.080244671 -0.10110357 -0.12471929 -306.29585 0 820300 -306.29585 -306.29585 5.3310501e-05 7.1539823e-05 0.00024417359 -0.0001557819 -306.29585 0 820400 -306.29585 -306.29585 1.6638534e-05 1.2800888e-05 1.5374497e-05 2.1740217e-05 -306.29585 0 820500 -306.29585 -306.29585 -9.9043391e-07 -9.6101816e-07 -9.1702329e-07 -1.0932603e-06 -306.29585 0 820526 -306.29585 -306.29585 9.4896425e-08 1.5417412e-07 1.4259482e-07 -1.2079667e-08 -306.29585 0 Loop time of 0.649002 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294940772 -306.295853422 -306.295853422 Force two-norm initial, final = 0.311822 2.504e-10 Force max component initial, final = 0.268799 1.82983e-10 Final line search alpha, max atom move = 1 1.82983e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55403 | 0.55403 | 0.55403 | 0.0 | 85.37 Neigh | 0.01907 | 0.01907 | 0.01907 | 0.0 | 2.94 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 2.94 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.10 Other | | 0.05598 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 820526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820526 -306.29245 -306.29245 67.470893 70.382373 -35.976277 168.00658 -306.29245 0 820600 -306.29291 -306.29291 1.7988108 -1.8652666 6.4651299 0.79656899 -306.29291 0 820700 -306.29292 -306.29292 -0.015501526 -0.03892757 0.068602051 -0.076179059 -306.29292 0 820800 -306.29292 -306.29292 0.048929288 -0.14068731 0.14942543 0.13804974 -306.29292 0 820900 -306.29292 -306.29292 0.045875179 0.043336131 0.053649115 0.040640289 -306.29292 0 820982 -306.29292 -306.29292 0.01017612 0.010491189 0.0087745901 0.011262581 -306.29292 0 Loop time of 0.398741 on 1 procs for 456 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292445643 -306.292920108 -306.292920108 Force two-norm initial, final = 0.231897 2.10881e-05 Force max component initial, final = 0.199419 1.33681e-05 Final line search alpha, max atom move = 1 1.33681e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34174 | 0.34174 | 0.34174 | 0.0 | 85.70 Neigh | 0.010553 | 0.010553 | 0.010553 | 0.0 | 2.65 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 2.78 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.11 Other | | 0.03488 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3621 ave 3621 max 3621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 820982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820982 -306.29015 -306.29015 39.942741 49.643978 -41.993567 112.17781 -306.29015 0 821000 -306.29032 -306.29032 6.0208956 5.8775131 6.1713339 6.0138397 -306.29032 0 821100 -306.29035 -306.29035 2.3927083 4.0210452 0.71571967 2.44136 -306.29035 0 821200 -306.29035 -306.29035 0.24087497 0.31558626 0.040776226 0.36626244 -306.29035 0 821300 -306.29035 -306.29035 0.25455646 0.22869359 0.35769244 0.17728333 -306.29035 0 821400 -306.29035 -306.29035 -0.0079504332 -0.01941929 0.014578666 -0.019010675 -306.29035 0 821500 -306.29035 -306.29035 0.030789783 0.022856309 0.014859094 0.054653946 -306.29035 0 821600 -306.29035 -306.29035 0.00046024461 9.7287515e-05 -0.0030695586 0.0043530049 -306.29035 0 821665 -306.29035 -306.29035 0.0020174571 0.0043414784 0.0036488974 -0.0019380046 -306.29035 0 Loop time of 0.579121 on 1 procs for 683 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29014831 -306.290345206 -306.290345206 Force two-norm initial, final = 0.160508 8.04986e-06 Force max component initial, final = 0.133168 5.15391e-06 Final line search alpha, max atom move = 1 5.15391e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50003 | 0.50003 | 0.50003 | 0.0 | 86.34 Neigh | 0.011615 | 0.011615 | 0.011615 | 0.0 | 2.01 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 2.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.11 Other | | 0.05024 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 821665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821665 -306.28895 -306.28895 19.052863 41.844786 -39.733497 55.047299 -306.28895 0 821700 -306.28899 -306.28899 6.0162543 2.5351371 6.9203295 8.5932961 -306.28899 0 821800 -306.28899 -306.28899 -0.8611917 -1.1019341 -1.1568598 -0.32478118 -306.28899 0 821900 -306.28899 -306.28899 -0.046517153 -0.303061 -0.1202731 0.28378264 -306.28899 0 822000 -306.28899 -306.28899 0.40141581 0.33554747 0.562291 0.30640896 -306.28899 0 822100 -306.28899 -306.28899 0.076740622 0.063879052 0.084835066 0.081507747 -306.28899 0 822200 -306.28899 -306.28899 0.0054075521 -0.0030796141 0.014268722 0.0050335483 -306.28899 0 822300 -306.28899 -306.28899 0.0089925116 0.008949811 0.0078761058 0.010151618 -306.28899 0 822400 -306.28899 -306.28899 1.5212776e-06 -2.3859361e-05 -0.00010982778 0.00013825097 -306.28899 0 822500 -306.28899 -306.28899 -4.9705123e-07 1.1535016e-07 -1.3824429e-07 -1.4682596e-06 -306.28899 0 822582 -306.28899 -306.28899 -4.0267492e-09 -3.1507836e-09 -1.2335866e-09 -7.6958775e-09 -306.28899 0 Loop time of 0.748291 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.288947903 -306.288993502 -306.288993502 Force two-norm initial, final = 0.0968965 1.33435e-11 Force max component initial, final = 0.0653527 9.13649e-12 Final line search alpha, max atom move = 1 9.13649e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65809 | 0.65809 | 0.65809 | 0.0 | 87.95 Neigh | 0.0035627 | 0.0035627 | 0.0035627 | 0.0 | 0.48 Comm | 0.020506 | 0.020506 | 0.020506 | 0.0 | 2.74 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.10 Other | | 0.0652 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822582 -306.28941 -306.28941 -1.6883455 37.46789 -34.641002 -7.8919248 -306.28941 0 822600 -306.28942 -306.28942 -0.15130843 1.5801362 -1.6086729 -0.42538863 -306.28942 0 822700 -306.28942 -306.28942 -0.75108837 -0.56742595 -0.6271656 -1.0586736 -306.28942 0 822800 -306.28942 -306.28942 -0.35734154 0.039083756 -0.59136024 -0.51974813 -306.28942 0 822900 -306.28942 -306.28942 -0.057770652 -0.0031534863 -0.31857289 0.14841442 -306.28942 0 823000 -306.28942 -306.28942 -0.0026214815 -0.002334841 -0.0031148027 -0.0024148009 -306.28942 0 823100 -306.28942 -306.28942 -2.0903839e-06 -5.4014514e-06 1.169001e-05 -1.2559711e-05 -306.28942 0 823200 -306.28942 -306.28942 -8.3625295e-07 -2.3824308e-06 -2.0141941e-07 7.5091323e-08 -306.28942 0 823300 -306.28942 -306.28942 -3.0702437e-09 -4.8566321e-09 2.6353454e-09 -6.9894443e-09 -306.28942 0 823400 -306.28942 -306.28942 7.7895303e-09 3.5896256e-09 1.2735909e-08 7.0430562e-09 -306.28942 0 823500 -306.28942 -306.28942 -2.337965e-09 -6.3547897e-09 2.8031301e-09 -3.4622353e-09 -306.28942 0 823538 -306.28942 -306.28942 -1.8711487e-09 -2.4947406e-09 -1.2637744e-09 -1.8549311e-09 -306.28942 0 Loop time of 0.821317 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.289408044 -306.289417291 -306.289417291 Force two-norm initial, final = 0.0619366 4.62664e-12 Force max component initial, final = 0.0444838 2.96169e-12 Final line search alpha, max atom move = 1 2.96169e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72231 | 0.72231 | 0.72231 | 0.0 | 87.95 Neigh | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.21 Comm | 0.023241 | 0.023241 | 0.023241 | 0.0 | 2.83 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.11 Other | | 0.07297 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 823538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823538 -306.29136 -306.29136 -27.702574 25.321089 -29.350177 -79.078635 -306.29136 0 823600 -306.29146 -306.29146 1.4053697 0.63977176 3.1532779 0.42305953 -306.29146 0 823700 -306.29146 -306.29146 1.6647974 2.7331649 1.3391301 0.92209728 -306.29146 0 823800 -306.29146 -306.29146 0.67623917 1.605519 -0.025946692 0.4491452 -306.29146 0 823900 -306.29146 -306.29146 1.0665695 2.6046447 -1.565447 2.1605107 -306.29146 0 824000 -306.29146 -306.29146 -0.13935002 0.022693477 -0.38705467 -0.053688861 -306.29146 0 824085 -306.29146 -306.29146 -0.015248555 0.035870589 -0.032491117 -0.049125137 -306.29146 0 Loop time of 0.467025 on 1 procs for 547 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29136013 -306.291462863 -306.291462863 Force two-norm initial, final = 0.109338 0.000109699 Force max component initial, final = 0.0938858 5.83248e-05 Final line search alpha, max atom move = 1 5.83248e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40608 | 0.40608 | 0.40608 | 0.0 | 86.95 Neigh | 0.0072131 | 0.0072131 | 0.0072131 | 0.0 | 1.54 Comm | 0.01322 | 0.01322 | 0.01322 | 0.0 | 2.83 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.12 Other | | 0.03988 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 824085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824085 -306.29405 -306.29405 -64.820518 -5.3871747 -28.248212 -160.82617 -306.29405 0 824100 -306.29436 -306.29436 -20.274218 -4.3969374 -38.000049 -18.425666 -306.29436 0 824200 -306.29442 -306.29442 0.98789801 0.9347091 0.99001927 1.0389657 -306.29442 0 824300 -306.29442 -306.29442 -0.0042601034 -0.16226596 0.013493246 0.1359924 -306.29442 0 824400 -306.29442 -306.29442 -0.12736465 -0.097359984 -0.077203862 -0.20753011 -306.29442 0 824500 -306.29442 -306.29442 -0.001203051 9.4834001e-05 0.0015081103 -0.0052120972 -306.29442 0 824600 -306.29442 -306.29442 -0.002940129 -0.0018450922 -0.0040436852 -0.0029316096 -306.29442 0 824700 -306.29442 -306.29442 -5.1723223e-05 -9.4311733e-05 -3.7162627e-05 -2.369531e-05 -306.29442 0 824800 -306.29442 -306.29442 1.4299899e-07 7.1834005e-07 -4.7594113e-07 1.8659805e-07 -306.29442 0 824884 -306.29442 -306.29442 -1.1999553e-09 -2.5642729e-09 -9.3110175e-10 -1.0449136e-10 -306.29442 0 Loop time of 0.67985 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294051048 -306.294418958 -306.294418958 Force two-norm initial, final = 0.202589 1.40205e-11 Force max component initial, final = 0.19093 3.04378e-12 Final line search alpha, max atom move = 1 3.04378e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58693 | 0.58693 | 0.58693 | 0.0 | 86.33 Neigh | 0.015007 | 0.015007 | 0.015007 | 0.0 | 2.21 Comm | 0.018972 | 0.018972 | 0.018972 | 0.0 | 2.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.10 Other | | 0.05815 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 824884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824884 -306.29701 -306.29701 -113.17984 -51.837075 -34.773116 -252.92931 -306.29701 0 824900 -306.29773 -306.29773 -5.4505522 0.061980349 -1.8690197 -14.544617 -306.29773 0 825000 -306.29787 -306.29787 -1.3754095 0.0067341681 -1.1685057 -2.9644569 -306.29787 0 825100 -306.29788 -306.29788 -1.6984317 -1.4481035 -0.68297495 -2.9642167 -306.29788 0 825200 -306.29788 -306.29788 -0.051691525 -0.16585385 -0.20290953 0.2136888 -306.29788 0 825300 -306.29788 -306.29788 0.037011908 0.031529254 0.047428862 0.032077607 -306.29788 0 825400 -306.29788 -306.29788 -8.7269949e-07 0.00015946418 -9.1029081e-05 -7.1053196e-05 -306.29788 0 825431 -306.29788 -306.29788 -0.00069986723 -0.00083453053 -0.001467116 0.00020204489 -306.29788 0 Loop time of 0.49404 on 1 procs for 547 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297009683 -306.297880655 -306.297880655 Force two-norm initial, final = 0.321234 2.02759e-06 Force max component initial, final = 0.300236 1.74111e-06 Final line search alpha, max atom move = 1 1.74111e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41849 | 0.41849 | 0.41849 | 0.0 | 84.71 Neigh | 0.018194 | 0.018194 | 0.018194 | 0.0 | 3.68 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 2.95 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.11 Other | | 0.04217 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 825431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825431 -306.30087 -306.30087 -170.66115 -105.91042 -51.110277 -354.96276 -306.30087 0 825500 -306.30252 -306.30252 28.42343 34.408696 1.8283762 49.03322 -306.30252 0 825600 -306.30256 -306.30256 -0.60022013 -2.1254291 0.49015054 -0.16538183 -306.30256 0 825700 -306.30257 -306.30257 0.042246889 -0.024775948 0.23144501 -0.07992839 -306.30257 0 825800 -306.30257 -306.30257 -0.16158389 -0.18583661 -0.16325745 -0.1356576 -306.30257 0 825900 -306.30257 -306.30257 -0.00071833667 0.0027307398 -0.006482259 0.0015965092 -306.30257 0 826000 -306.30257 -306.30257 -2.0671458e-05 -2.9627671e-05 -1.7720416e-05 -1.4666288e-05 -306.30257 0 826083 -306.30257 -306.30257 1.2274381e-05 3.432868e-05 5.3078365e-05 -5.0583902e-05 -306.30257 0 Loop time of 0.604442 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 = -306.300867238 -306.302565269 -306.302565269 Force two-norm initial, final = 0.459074 9.69323e-08 Force max component initial, final = 0.421265 6.29691e-08 Final line search alpha, max atom move = 1 6.29691e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49698 | 0.49698 | 0.49698 | 0.0 | 82.22 Neigh | 0.03839 | 0.03839 | 0.03839 | 0.0 | 6.35 Comm | 0.018371 | 0.018371 | 0.018371 | 0.0 | 3.04 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.10 Other | | 0.04999 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 826083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826083 -306.30769 -306.30769 -229.90727 -153.35468 -75.351834 -461.01529 -306.30769 0 826100 -306.30996 -306.30996 86.644271 169.94864 -45.294897 135.27907 -306.30996 0 826200 -306.31056 -306.31056 0.53941529 5.5607623 0.6930912 -4.6356076 -306.31056 0 826300 -306.31057 -306.31057 -0.6114216 -0.3944248 -1.0112825 -0.42855748 -306.31057 0 826400 -306.31057 -306.31057 -0.83653828 -0.19422654 -1.5431162 -0.77227205 -306.31057 0 826500 -306.31057 -306.31057 1.7500325e-05 -0.042653568 0.076383083 -0.033677014 -306.31057 0 826600 -306.31057 -306.31057 0.0083789359 0.016969578 -0.0105485 0.01871573 -306.31057 0 826700 -306.31057 -306.31057 -2.1901919e-06 1.0772318e-05 1.5654196e-05 -3.2997089e-05 -306.31057 0 826800 -306.31057 -306.31057 -5.5052798e-07 3.5905251e-07 -1.5007631e-06 -5.0987334e-07 -306.31057 0 826900 -306.31057 -306.31057 1.6997313e-07 9.5201003e-08 2.0464114e-07 2.1007726e-07 -306.31057 0 826961 -306.31057 -306.31057 -3.2200752e-08 -2.6065183e-08 -4.3058662e-08 -2.7478411e-08 -306.31057 0 Loop time of 0.780223 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307687356 -306.310573702 -306.310573702 Force two-norm initial, final = 0.60225 7.02687e-11 Force max component initial, final = 0.546954 5.10592e-11 Final line search alpha, max atom move = 1 5.10592e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65897 | 0.65897 | 0.65897 | 0.0 | 84.46 Neigh | 0.031852 | 0.031852 | 0.031852 | 0.0 | 4.08 Comm | 0.02306 | 0.02306 | 0.02306 | 0.0 | 2.96 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.0654 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826961 -306.32071 -306.32071 -279.63563 -179.4052 -101.83041 -557.67128 -306.32071 0 827000 -306.32465 -306.32465 50.38952 104.38464 107.48865 -60.704725 -306.32465 0 827100 -306.32502 -306.32502 3.6755204 3.971391 3.3843407 3.6708295 -306.32502 0 827200 -306.32503 -306.32503 -0.31850693 -0.4629899 -0.29166738 -0.2008635 -306.32503 0 827300 -306.32504 -306.32504 -0.83657844 -1.7991603 -0.38175876 -0.32881626 -306.32504 0 827400 -306.32504 -306.32504 -0.0026212019 -0.033038726 -0.0095782938 0.034753414 -306.32504 0 827500 -306.32504 -306.32504 -0.0087637037 -0.058805686 0.025000186 0.0075143886 -306.32504 0 827600 -306.32504 -306.32504 -0.00097684434 2.7914672e-05 -0.0016990764 -0.0012593713 -306.32504 0 827700 -306.32504 -306.32504 -1.8125863e-05 -2.0028263e-05 -1.2582461e-05 -2.1766865e-05 -306.32504 0 827793 -306.32504 -306.32504 -3.8077973e-09 -3.5038279e-08 7.371169e-09 1.6243718e-08 -306.32504 0 Loop time of 0.793038 on 1 procs for 832 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320708713 -306.325035952 -306.325035952 Force two-norm initial, final = 0.728428 6.72963e-11 Force max component initial, final = 0.661345 4.15326e-11 Final line search alpha, max atom move = 1 4.15326e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63813 | 0.63813 | 0.63813 | 0.0 | 80.47 Neigh | 0.065925 | 0.065925 | 0.065925 | 0.0 | 8.31 Comm | 0.024345 | 0.024345 | 0.024345 | 0.0 | 3.07 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.06371 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 159 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 : 827793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827793 -306.34349 -306.34349 -314.08543 -179.58001 -125.66447 -637.0118 -306.34349 0 827800 -306.34705 -306.34705 -22.158667 -1.1931416 -0.75461281 -64.528246 -306.34705 0 827900 -306.34929 -306.34929 5.0307614 4.7412501 4.8498408 5.5011934 -306.34929 0 828000 -306.34932 -306.34932 1.2364136 1.4042689 0.74882729 1.5561445 -306.34932 0 828100 -306.34932 -306.34932 0.81812849 0.34619947 0.99424842 1.1139376 -306.34932 0 828200 -306.34932 -306.34932 0.49340657 0.33658782 -0.084847141 1.228479 -306.34932 0 828300 -306.34932 -306.34932 0.069176424 0.16156212 0.10012447 -0.054157319 -306.34932 0 828400 -306.34932 -306.34932 0.016035114 0.017817751 0.0060063094 0.024281282 -306.34932 0 828500 -306.34932 -306.34932 0.012617305 0.003444163 -0.0047869079 0.039194661 -306.34932 0 828600 -306.34932 -306.34932 -0.00032085221 -0.00014686874 -0.00034961266 -0.00046607522 -306.34932 0 828700 -306.34932 -306.34932 1.3378192e-11 -6.0724691e-07 -8.5165156e-07 1.4589386e-06 -306.34932 0 828800 -306.34932 -306.34932 1.2639245e-09 2.3761272e-09 -2.2658592e-08 2.4074238e-08 -306.34932 0 828825 -306.34932 -306.34932 -1.2733847e-09 6.5914013e-10 -3.054143e-09 -1.4251512e-09 -306.34932 0 Loop time of 0.946081 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 = -306.343488498 -306.349319701 -306.349319701 Force two-norm initial, final = 0.826849 8.92578e-12 Force max component initial, final = 0.755042 3.61762e-12 Final line search alpha, max atom move = 1 3.61762e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78354 | 0.78354 | 0.78354 | 0.0 | 82.82 Neigh | 0.055506 | 0.055506 | 0.055506 | 0.0 | 5.87 Comm | 0.028492 | 0.028492 | 0.028492 | 0.0 | 3.01 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.10 Other | | 0.07743 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828825 -306.37882 -306.37882 -334.4211 -165.55088 -142.72391 -694.98849 -306.37882 0 828900 -306.38587 -306.38587 -0.68373858 3.9785015 -5.788589 -0.24112819 -306.38587 0 829000 -306.386 -306.386 -1.1860776 -2.7156523 -0.23038473 -0.61219576 -306.386 0 829100 -306.38601 -306.38601 -1.2193744 -2.5183321 0.46106875 -1.6008598 -306.38601 0 829200 -306.38601 -306.38601 0.019880501 -0.24714242 0.65288687 -0.34610294 -306.38601 0 829300 -306.38601 -306.38601 0.77327888 0.96076382 1.043765 0.31530778 -306.38601 0 829400 -306.38601 -306.38601 0.046592987 0.15012315 -0.023482463 0.013138273 -306.38601 0 829500 -306.38601 -306.38601 0.013501803 0.012316474 0.018740582 0.0094483534 -306.38601 0 829600 -306.38601 -306.38601 0.00045475466 -0.00052584325 0.0018013198 8.8787422e-05 -306.38601 0 829700 -306.38601 -306.38601 1.5382311e-07 5.3946172e-07 3.1498139e-07 -3.9297379e-07 -306.38601 0 829800 -306.38601 -306.38601 -1.9671603e-08 -1.7352212e-08 -1.6503915e-08 -2.5158683e-08 -306.38601 0 829891 -306.38601 -306.38601 -5.8685175e-09 -2.6426921e-09 -5.830931e-09 -9.1319294e-09 -306.38601 0 Loop time of 0.955053 on 1 procs for 1066 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.378822335 -306.386012762 -306.386012762 Force two-norm initial, final = 0.896877 1.47496e-11 Force max component initial, final = 0.823287 1.08189e-11 Final line search alpha, max atom move = 1 1.08189e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79877 | 0.79877 | 0.79877 | 0.0 | 83.64 Neigh | 0.049258 | 0.049258 | 0.049258 | 0.0 | 5.16 Comm | 0.027498 | 0.027498 | 0.027498 | 0.0 | 2.88 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.11 Other | | 0.07832 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829891 -306.42764 -306.42764 -349.38519 -159.85579 -153.02841 -735.27137 -306.42764 0 829900 -306.43309 -306.43309 -66.233697 -141.58856 -139.74145 82.628926 -306.43309 0 830000 -306.43589 -306.43589 2.0640441 4.1180079 3.0538156 -0.97969128 -306.43589 0 830100 -306.43594 -306.43594 3.7302089 1.9281718 5.085396 4.1770588 -306.43594 0 830200 -306.43594 -306.43594 -0.59781669 -0.84099379 -1.0293274 0.076871122 -306.43594 0 830300 -306.43594 -306.43594 0.11017576 0.060612717 0.18320911 0.086705461 -306.43594 0 830400 -306.43594 -306.43594 0.0024390602 0.0014296004 0.0051912352 0.00069634497 -306.43594 0 830500 -306.43594 -306.43594 7.3627936e-05 2.6741896e-05 0.00014566154 4.8480374e-05 -306.43594 0 830600 -306.43594 -306.43594 1.1030352e-06 1.3077938e-06 1.5595198e-06 4.4179182e-07 -306.43594 0 830692 -306.43594 -306.43594 -1.8637564e-09 1.2202619e-10 -4.7980219e-09 -9.1527337e-10 -306.43594 0 Loop time of 0.723067 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.427639178 -306.435944629 -306.435944629 Force two-norm initial, final = 0.947866 8.28397e-12 Force max component initial, final = 0.870493 5.67664e-12 Final line search alpha, max atom move = 1 5.67664e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59755 | 0.59755 | 0.59755 | 0.0 | 82.64 Neigh | 0.044783 | 0.044783 | 0.044783 | 0.0 | 6.19 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 3.00 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.05825 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 830692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830692 -306.4887 -306.4887 -356.89037 -156.59885 -157.99942 -756.07284 -306.4887 0 830700 -306.49462 -306.49462 97.584193 87.175971 86.731497 118.84511 -306.49462 0 830800 -306.49752 -306.49752 -2.2042602 -9.3956825 1.842058 0.94084388 -306.49752 0 830900 -306.49762 -306.49762 0.2846514 0.48998578 0.22494701 0.1390214 -306.49762 0 831000 -306.49762 -306.49762 -0.0086894344 0.060284969 -0.35310984 0.26675657 -306.49762 0 831100 -306.49762 -306.49762 -0.14524668 -0.24926887 -0.087842606 -0.098628578 -306.49762 0 831200 -306.49762 -306.49762 -0.047541057 -0.059371774 -0.057375554 -0.025875843 -306.49762 0 831300 -306.49762 -306.49762 -0.029962924 -0.01990092 0.0038456072 -0.073833458 -306.49762 0 831400 -306.49762 -306.49762 -0.055359117 -0.062858615 -0.046700646 -0.056518092 -306.49762 0 831500 -306.49762 -306.49762 -0.0019893991 -0.0022334733 -0.0019030171 -0.0018317068 -306.49762 0 831600 -306.49762 -306.49762 8.6273626e-07 2.8712627e-06 1.0927012e-06 -1.3757552e-06 -306.49762 0 831678 -306.49762 -306.49762 -1.599799e-07 -1.2984891e-07 -1.6721666e-07 -1.8287413e-07 -306.49762 0 Loop time of 0.887853 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 = -306.488698877 -306.497617975 -306.497617975 Force two-norm initial, final = 0.974579 5.37665e-10 Force max component initial, final = 0.894595 2.1642e-10 Final line search alpha, max atom move = 1 2.1642e-10 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73767 | 0.73767 | 0.73767 | 0.0 | 83.08 Neigh | 0.05128 | 0.05128 | 0.05128 | 0.0 | 5.78 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 2.92 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.07192 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 128 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 : 831678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831678 -306.55822 -306.55822 -349.30683 -147.3332 -155.89383 -744.69347 -306.55822 0 831700 -306.56563 -306.56563 137.88185 95.767757 61.339892 256.53791 -306.56563 0 831800 -306.56678 -306.56678 -1.5310067 -1.0479009 -1.9638186 -1.5813006 -306.56678 0 831900 -306.56683 -306.56683 -0.1459515 -0.066490016 -0.11631028 -0.25505421 -306.56683 0 832000 -306.56683 -306.56683 -0.45772786 -0.035157216 -0.43655318 -0.90147317 -306.56683 0 832100 -306.56683 -306.56683 -0.14904773 -0.51443751 -0.40672552 0.47401983 -306.56683 0 832200 -306.56683 -306.56683 -0.021840661 -0.033370306 -0.060324401 0.028172725 -306.56683 0 832300 -306.56683 -306.56683 -0.071827205 -0.0626966 -0.093465652 -0.059319362 -306.56683 0 832400 -306.56683 -306.56683 0.004011643 -0.0041118375 -0.011229786 0.027376553 -306.56683 0 832500 -306.56683 -306.56683 0.0038847647 0.0036828138 0.005097328 0.0028741524 -306.56683 0 832600 -306.56683 -306.56683 -0.00072316406 -0.00065216848 -0.0013136745 -0.00020364915 -306.56683 0 832700 -306.56683 -306.56683 8.4613122e-05 0.00013270159 7.5187724e-05 4.5950055e-05 -306.56683 0 832800 -306.56683 -306.56683 -2.5756456e-07 8.4730698e-07 -1.2177837e-06 -4.0221697e-07 -306.56683 0 832900 -306.56683 -306.56683 1.4622922e-08 1.1620728e-08 2.2901331e-08 9.3467076e-09 -306.56683 0 832923 -306.56683 -306.56683 -3.8949402e-10 -8.1375394e-10 -4.0769651e-10 5.2968405e-11 -306.56683 0 Loop time of 1.11928 on 1 procs for 1245 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.55821847 -306.566826087 -306.566826087 Force two-norm initial, final = 0.959021 2.76613e-12 Force max component initial, final = 0.880632 9.61639e-13 Final line search alpha, max atom move = 1 9.61639e-13 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95009 | 0.95009 | 0.95009 | 0.0 | 84.88 Neigh | 0.041177 | 0.041177 | 0.041177 | 0.0 | 3.68 Comm | 0.032524 | 0.032524 | 0.032524 | 0.0 | 2.91 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.10 Other | | 0.09416 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 832923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832923 -306.62932 -306.62932 -321.38694 -134.36278 -143.71454 -686.0835 -306.62932 0 833000 -306.63623 -306.63623 2.2328585 0.66007811 0.5711853 5.4673119 -306.63623 0 833100 -306.63645 -306.63645 -1.1372002 -3.5096038 1.0449068 -0.94690353 -306.63645 0 833200 -306.63646 -306.63646 0.12722968 0.1290875 0.095556388 0.15704515 -306.63646 0 833300 -306.63646 -306.63646 0.0075358134 0.0067774521 0.0099993434 0.0058306448 -306.63646 0 833400 -306.63646 -306.63646 1.0335794e-05 1.0604953e-05 6.5425681e-07 1.9748172e-05 -306.63646 0 833465 -306.63646 -306.63646 -8.8005363e-06 -1.3638089e-05 1.7169252e-06 -1.4480445e-05 -306.63646 0 Loop time of 0.488746 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.629320933 -306.636457628 -306.636457628 Force two-norm initial, final = 0.883156 2.55968e-08 Force max component initial, final = 0.810899 1.71191e-08 Final line search alpha, max atom move = 1 1.71191e-08 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38991 | 0.38991 | 0.38991 | 0.0 | 79.78 Neigh | 0.045077 | 0.045077 | 0.045077 | 0.0 | 9.22 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 3.15 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.0378 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 110 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 : 833465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833465 -306.69267 -306.69267 -269.96883 -120.04555 -119.5707 -570.29025 -306.69267 0 833500 -306.69709 -306.69709 -3.1820477 -29.422009 -36.6436 56.519465 -306.69709 0 833600 -306.69743 -306.69743 -3.841144 -2.9114867 -4.900136 -3.7118092 -306.69743 0 833700 -306.69744 -306.69744 -1.2264677 -1.2381281 -1.1991387 -1.2421364 -306.69744 0 833800 -306.69744 -306.69744 -0.1613676 -0.14800046 -0.052213611 -0.28388871 -306.69744 0 833900 -306.69744 -306.69744 -0.032937448 -0.095507966 0.058045543 -0.061349921 -306.69744 0 834000 -306.69744 -306.69744 -0.00021971275 0.0017420989 -0.00072859329 -0.0016726438 -306.69744 0 834100 -306.69744 -306.69744 -0.00066333634 -0.00077677026 -0.00048656152 -0.00072667723 -306.69744 0 834200 -306.69744 -306.69744 2.7941238e-05 2.1947435e-05 3.4905815e-05 2.6970464e-05 -306.69744 0 834300 -306.69744 -306.69744 -1.6305896e-08 -5.5985747e-09 -1.1133425e-08 -3.2185688e-08 -306.69744 0 834388 -306.69744 -306.69744 -1.0967285e-09 5.8123143e-09 -7.6036255e-10 -8.3421372e-09 -306.69744 0 Loop time of 0.819996 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 = -306.692670001 -306.697436972 -306.697436972 Force two-norm initial, final = 0.735616 1.46344e-11 Force max component initial, final = 0.673736 9.85755e-12 Final line search alpha, max atom move = 1 9.85755e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68644 | 0.68644 | 0.68644 | 0.0 | 83.71 Neigh | 0.041377 | 0.041377 | 0.041377 | 0.0 | 5.05 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 2.92 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.06728 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 94 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834388 -306.73882 -306.73882 -197.71447 -104.94049 -86.305802 -401.89711 -306.73882 0 834400 -306.74064 -306.74064 -52.512189 -51.103398 -50.5278 -55.905368 -306.74064 0 834500 -306.74109 -306.74109 0.33197929 -2.9929842 3.8063449 0.18257716 -306.74109 0 834600 -306.74111 -306.74111 0.40450699 0.47042574 0.39396638 0.34912883 -306.74111 0 834700 -306.74111 -306.74111 -0.016543631 -0.021491172 0.037083927 -0.065223646 -306.74111 0 834735 -306.74111 -306.74111 0.00041522625 -0.0041446819 0.0073674946 -0.0019771339 -306.74111 0 Loop time of 0.313759 on 1 procs for 347 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.738818755 -306.741106989 -306.741106989 Force two-norm initial, final = 0.523738 1.11245e-05 Force max component initial, final = 0.474627 8.69797e-06 Final line search alpha, max atom move = 1 8.69797e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24948 | 0.24948 | 0.24948 | 0.0 | 79.51 Neigh | 0.030223 | 0.030223 | 0.030223 | 0.0 | 9.63 Comm | 0.0096898 | 0.0096898 | 0.0096898 | 0.0 | 3.09 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.10 Other | | 0.02398 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 79 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 : 834735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834735 -306.76152 -306.76152 -112.30549 -85.182313 -49.853228 -201.88094 -306.76152 0 834800 -306.76205 -306.76205 13.515501 12.770739 27.477284 0.29848023 -306.76205 0 834900 -306.76209 -306.76209 3.0866983 7.0419997 1.413648 0.8044472 -306.76209 0 835000 -306.76209 -306.76209 2.1199724 0.80426591 1.5140547 4.0415967 -306.76209 0 835100 -306.7621 -306.7621 0.39454455 2.6829762 -1.6652673 0.16592473 -306.7621 0 835200 -306.7621 -306.7621 0.39949091 0.061695214 0.23804791 0.89872959 -306.7621 0 835300 -306.7621 -306.7621 0.090184467 -0.041799215 0.055216725 0.25713589 -306.7621 0 835400 -306.7621 -306.7621 0.064641681 0.19194841 0.047787086 -0.045810454 -306.7621 0 835500 -306.7621 -306.7621 0.051004303 0.052129346 0.04559482 0.055288743 -306.7621 0 835600 -306.7621 -306.7621 0.001264128 0.0020529609 0.0011615864 0.00057783667 -306.7621 0 835700 -306.7621 -306.7621 5.3469281e-07 5.7254651e-06 -1.2875336e-06 -2.8338531e-06 -306.7621 0 835785 -306.7621 -306.7621 -3.6533929e-07 -3.7939039e-07 -3.4430523e-07 -3.7232224e-07 -306.7621 0 Loop time of 0.910095 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.761521647 -306.762097217 -306.762097217 Force two-norm initial, final = 0.276253 8.08896e-10 Force max component initial, final = 0.238355 4.47873e-10 Final line search alpha, max atom move = 1 4.47873e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77144 | 0.77144 | 0.77144 | 0.0 | 84.77 Neigh | 0.036828 | 0.036828 | 0.036828 | 0.0 | 4.05 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 2.83 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.10 Other | | 0.07495 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 835785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835785 -306.76003 -306.76003 -15.171811 -39.743777 -12.113255 6.3416006 -306.76003 0 835800 -306.76006 -306.76006 3.1307883 -7.5621961 12.747596 4.2069649 -306.76006 0 835900 -306.76007 -306.76007 -0.029177694 0.070364866 0.51768016 -0.67557811 -306.76007 0 836000 -306.76007 -306.76007 -0.0037418235 -0.22281059 0.25752034 -0.045935213 -306.76007 0 836100 -306.76007 -306.76007 -0.01482932 -0.01387663 -0.011269743 -0.019341588 -306.76007 0 836200 -306.76007 -306.76007 -0.00032831994 -0.00016995082 -0.00058150996 -0.00023349903 -306.76007 0 836224 -306.76007 -306.76007 -2.7358354e-07 -2.9472373e-05 -3.5509555e-05 6.4161178e-05 -306.76007 0 Loop time of 0.370152 on 1 procs for 439 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 = -306.760025701 -306.760070759 -306.760070759 Force two-norm initial, final = 0.054158 9.36407e-08 Force max component initial, final = 0.0469177 7.57391e-08 Final line search alpha, max atom move = 1 7.57391e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32193 | 0.32193 | 0.32193 | 0.0 | 86.97 Neigh | 0.0062008 | 0.0062008 | 0.0062008 | 0.0 | 1.68 Comm | 0.010302 | 0.010302 | 0.010302 | 0.0 | 2.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.10 Other | | 0.03122 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 836224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836224 -306.73834 -306.73834 98.726814 70.793507 21.682949 203.70399 -306.73834 0 836300 -306.73889 -306.73889 1.6928032 0.33269613 3.3029139 1.4427995 -306.73889 0 836400 -306.7389 -306.7389 -0.9044676 -1.0529663 -1.1779361 -0.48250044 -306.7389 0 836500 -306.7389 -306.7389 -0.19584051 -0.42260395 -0.21834398 0.053426394 -306.7389 0 836600 -306.7389 -306.7389 1.1744194 1.4810597 1.2722012 0.76999725 -306.7389 0 836700 -306.7389 -306.7389 0.23054473 0.31155122 0.27630795 0.10377501 -306.7389 0 836800 -306.7389 -306.7389 0.024584189 0.023177711 0.027765671 0.022809185 -306.7389 0 836900 -306.7389 -306.7389 -1.2197991e-05 4.1536678e-06 -1.0920931e-05 -2.9826709e-05 -306.7389 0 837000 -306.7389 -306.7389 3.0915469e-09 4.0131663e-08 -6.2180869e-08 3.1323846e-08 -306.7389 0 837082 -306.7389 -306.7389 -1.6208377e-08 -1.5300947e-08 -1.6108017e-08 -1.7216166e-08 -306.7389 0 Loop time of 0.761956 on 1 procs for 858 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.73834105 -306.738904902 -306.738904902 Force two-norm initial, final = 0.267472 3.75439e-11 Force max component initial, final = 0.240469 2.03218e-11 Final line search alpha, max atom move = 1 2.03218e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65739 | 0.65739 | 0.65739 | 0.0 | 86.28 Neigh | 0.017234 | 0.017234 | 0.017234 | 0.0 | 2.26 Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 2.74 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.06554 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837082 -306.70263 -306.70263 205.35083 213.38321 42.746733 359.92254 -306.70263 0 837100 -306.70403 -306.70403 -11.280453 3.8646945 -48.423971 10.717917 -306.70403 0 837200 -306.7042 -306.7042 -0.099731249 0.01573034 0.074267161 -0.38919125 -306.7042 0 837300 -306.7042 -306.7042 0.48551125 0.02948095 1.062986 0.36406678 -306.7042 0 837400 -306.7042 -306.7042 0.037886725 0.077139167 0.014971676 0.021549334 -306.7042 0 837500 -306.7042 -306.7042 -0.0014753637 0.00091038143 -0.0023972822 -0.0029391904 -306.7042 0 837600 -306.7042 -306.7042 0.0013666526 0.0013304482 0.0015315901 0.0012379195 -306.7042 0 837700 -306.7042 -306.7042 2.1894562e-06 2.1080809e-05 -7.4188175e-06 -7.0936227e-06 -306.7042 0 837800 -306.7042 -306.7042 -8.0332442e-07 -7.8801338e-07 -8.0978592e-07 -8.1217396e-07 -306.7042 0 837892 -306.7042 -306.7042 6.5018988e-09 2.1907495e-09 -4.3073339e-09 2.1622281e-08 -306.7042 0 Loop time of 0.696963 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.702625122 -306.70420457 -306.70420457 Force two-norm initial, final = 0.513013 2.88072e-11 Force max component initial, final = 0.424933 2.55263e-11 Final line search alpha, max atom move = 1 2.55263e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59937 | 0.59937 | 0.59937 | 0.0 | 86.00 Neigh | 0.01898 | 0.01898 | 0.01898 | 0.0 | 2.72 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 2.79 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.10 Other | | 0.05831 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837892 -306.65944 -306.65944 274.78084 320.34864 52.678347 451.31554 -306.65944 0 837900 -306.66102 -306.66102 60.248456 60.679415 58.438598 61.627355 -306.66102 0 838000 -306.66182 -306.66182 3.9719527 3.3456822 4.544337 4.0258388 -306.66182 0 838100 -306.66183 -306.66183 -0.26778886 -0.65027437 0.017796476 -0.1708887 -306.66183 0 838200 -306.66183 -306.66183 -0.090079913 -0.13618684 -0.080061071 -0.05399183 -306.66183 0 838300 -306.66183 -306.66183 -1.1833021e-07 1.6062746e-05 -1.7261754e-05 8.440179e-07 -306.66183 0 838400 -306.66183 -306.66183 2.0063788e-08 -6.0624787e-08 1.1810396e-07 2.7121945e-09 -306.66183 0 838499 -306.66183 -306.66183 1.3222606e-08 1.459306e-08 1.4105806e-08 1.0968952e-08 -306.66183 0 Loop time of 0.546128 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.659442916 -306.661829759 -306.661829759 Force two-norm initial, final = 0.674737 2.94301e-11 Force max component initial, final = 0.532966 1.72347e-11 Final line search alpha, max atom move = 1 1.72347e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4609 | 0.4609 | 0.4609 | 0.0 | 84.39 Neigh | 0.023122 | 0.023122 | 0.023122 | 0.0 | 4.23 Comm | 0.015654 | 0.015654 | 0.015654 | 0.0 | 2.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.10 Other | | 0.0458 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 838499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838499 -306.61445 -306.61445 298.85005 366.2943 52.767429 477.48843 -306.61445 0 838500 -306.61458 -306.61458 -110.18286 -66.407014 -269.81882 5.6772673 -306.61458 0 838600 -306.61705 -306.61705 16.809419 13.692049 25.867093 10.869114 -306.61705 0 838700 -306.61705 -306.61705 -1.3688445 -1.0340192 -2.0951325 -0.97738187 -306.61705 0 838800 -306.61705 -306.61705 -0.44022938 0.076107469 -0.66158803 -0.73520759 -306.61705 0 838900 -306.61705 -306.61705 0.10960463 -0.064211585 -0.084577255 0.47760274 -306.61705 0 839000 -306.61705 -306.61705 0.0015470871 0.0019584049 0.0015608079 0.0011220483 -306.61705 0 839100 -306.61705 -306.61705 0.00023174667 0.00014398083 0.00019036756 0.00036089161 -306.61705 0 839200 -306.61705 -306.61705 8.7372039e-07 2.0643133e-06 -6.7088404e-06 7.2656883e-06 -306.61705 0 839300 -306.61705 -306.61705 -7.4798896e-08 -1.2803474e-07 -2.7307468e-08 -6.9054479e-08 -306.61705 0 839307 -306.61705 -306.61705 5.5699716e-08 7.1090278e-08 2.8455149e-08 6.7553721e-08 -306.61705 0 Loop time of 0.721202 on 1 procs for 808 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.614453287 -306.617055 -306.617055 Force two-norm initial, final = 0.730957 1.26061e-10 Force max component initial, final = 0.564062 8.39851e-11 Final line search alpha, max atom move = 1 8.39851e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60689 | 0.60689 | 0.60689 | 0.0 | 84.15 Neigh | 0.032224 | 0.032224 | 0.032224 | 0.0 | 4.47 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 2.95 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.05994 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 839307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839307 -306.57171 -306.57171 285.40705 353.27945 46.047271 456.89444 -306.57171 0 839400 -306.57396 -306.57396 -2.8341023 -16.70673 -2.6205319 10.824955 -306.57396 0 839500 -306.57399 -306.57399 0.23102314 0.95381387 -0.3972549 0.13651046 -306.57399 0 839600 -306.57399 -306.57399 -0.047717757 -0.055846154 -0.32822199 0.24091487 -306.57399 0 839673 -306.57399 -306.57399 -0.016898756 -0.026494322 -0.010405106 -0.01379684 -306.57399 0 Loop time of 0.328975 on 1 procs for 366 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.571711645 -306.573994617 -306.573994617 Force two-norm initial, final = 0.699119 3.83745e-05 Force max component initial, final = 0.539936 3.13117e-05 Final line search alpha, max atom move = 1 3.13117e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26979 | 0.26979 | 0.26979 | 0.0 | 82.01 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 7.12 Comm | 0.0097494 | 0.0097494 | 0.0097494 | 0.0 | 2.96 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.10 Other | | 0.02563 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 839673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839673 -306.53396 -306.53396 246.87707 293.39264 36.398543 410.84002 -306.53396 0 839700 -306.53539 -306.53539 -10.940315 -6.6270844 -12.68193 -13.511932 -306.53539 0 839800 -306.53564 -306.53564 -0.3114672 1.4155415 -1.7336086 -0.61633455 -306.53564 0 839900 -306.53565 -306.53565 0.18137496 0.21945641 0.16913111 0.15553736 -306.53565 0 839954 -306.53565 -306.53565 -0.021873875 -0.038223078 0.0082860247 -0.035684573 -306.53565 0 Loop time of 0.270284 on 1 procs for 281 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 = -306.53396017 -306.535650758 -306.535650758 Force two-norm initial, final = 0.60875 9.09236e-05 Force max component initial, final = 0.485694 4.51912e-05 Final line search alpha, max atom move = 1 4.51912e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21725 | 0.21725 | 0.21725 | 0.0 | 80.38 Neigh | 0.023358 | 0.023358 | 0.023358 | 0.0 | 8.64 Comm | 0.0083101 | 0.0083101 | 0.0083101 | 0.0 | 3.07 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.09 Other | | 0.02107 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 839954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839954 -306.50309 -306.50309 191.53798 198.80059 25.089589 350.72376 -306.50309 0 840000 -306.50406 -306.50406 -1.2606705 -8.7317424 3.5421925 1.4075383 -306.50406 0 840100 -306.50414 -306.50414 1.8120699 0.70694965 0.80657725 3.9226829 -306.50414 0 840200 -306.50414 -306.50414 0.90120755 1.591316 1.1033211 0.0089856229 -306.50414 0 840300 -306.50414 -306.50414 1.3119783 1.2723367 1.9096375 0.75396063 -306.50414 0 840400 -306.50414 -306.50414 0.26008854 0.26596939 0.25165681 0.26263944 -306.50414 0 840500 -306.50414 -306.50414 -0.045868549 -0.071496975 0.094432172 -0.16054084 -306.50414 0 840600 -306.50414 -306.50414 -0.005640695 -0.023859702 -0.023081867 0.030019483 -306.50414 0 840695 -306.50414 -306.50414 0.00161921 0.0093799576 -0.0011388159 -0.0033835119 -306.50414 0 Loop time of 0.672041 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.503088908 -306.504141431 -306.504141431 Force two-norm initial, final = 0.483687 2.33495e-05 Force max component initial, final = 0.414768 1.10943e-05 Final line search alpha, max atom move = 1 1.10943e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57017 | 0.57017 | 0.57017 | 0.0 | 84.84 Neigh | 0.026556 | 0.026556 | 0.026556 | 0.0 | 3.95 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 2.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Other | | 0.05548 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840695 -306.48022 -306.48022 119.97492 75.116684 13.026758 271.7813 -306.48022 0 840700 -306.48036 -306.48036 140.45835 90.062863 30.196638 301.11555 -306.48036 0 840800 -306.48071 -306.48071 0.67495824 2.898862 -0.94708988 0.073102576 -306.48071 0 840900 -306.48071 -306.48071 1.0287741 0.58941843 0.76947024 1.7274335 -306.48071 0 841000 -306.48071 -306.48071 0.59555749 0.11946102 1.3150339 0.35217759 -306.48071 0 841100 -306.48071 -306.48071 0.95010731 0.11702511 1.7027703 1.0305266 -306.48071 0 841177 -306.48071 -306.48071 -0.043902979 -0.064036432 -0.041931619 -0.025740887 -306.48071 0 Loop time of 0.461345 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 = -306.480216607 -306.480714162 -306.480714162 Force two-norm initial, final = 0.336275 0.000101823 Force max component initial, final = 0.321504 7.5766e-05 Final line search alpha, max atom move = 1 7.5766e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37657 | 0.37657 | 0.37657 | 0.0 | 81.62 Neigh | 0.033271 | 0.033271 | 0.033271 | 0.0 | 7.21 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 2.97 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.10 Other | | 0.03727 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841177 -306.46544 -306.46544 30.377603 -73.157495 1.128467 163.16184 -306.46544 0 841200 -306.46556 -306.46556 7.8533473 8.2950233 7.8272052 7.4378134 -306.46556 0 841300 -306.46562 -306.46562 -0.12679906 0.078198611 -0.22028389 -0.2383119 -306.46562 0 841400 -306.46562 -306.46562 -0.0013066526 -0.25146565 0.19982486 0.047720828 -306.46562 0 841500 -306.46562 -306.46562 -0.0002131626 -0.0065152954 0.0082625986 -0.002386791 -306.46562 0 841600 -306.46562 -306.46562 -0.00036587056 -0.00024505375 -0.00023728412 -0.00061527383 -306.46562 0 841700 -306.46562 -306.46562 -3.4322185e-06 5.8424877e-05 -0.00021801292 0.00014929139 -306.46562 0 841800 -306.46562 -306.46562 9.464724e-06 1.04372e-05 8.9394275e-06 9.0175445e-06 -306.46562 0 841900 -306.46562 -306.46562 -1.1253282e-08 -3.5493641e-08 -1.8533904e-08 2.02677e-08 -306.46562 0 841955 -306.46562 -306.46562 9.5344716e-09 6.2035597e-09 1.3788878e-08 8.6109767e-09 -306.46562 0 Loop time of 0.674495 on 1 procs for 778 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.465444809 -306.465617546 -306.465617546 Force two-norm initial, final = 0.213411 2.73366e-11 Force max component initial, final = 0.19305 1.63163e-11 Final line search alpha, max atom move = 1 1.63163e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58264 | 0.58264 | 0.58264 | 0.0 | 86.38 Neigh | 0.016074 | 0.016074 | 0.016074 | 0.0 | 2.38 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 2.76 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.10 Other | | 0.05634 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 841955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841955 -306.45825 -306.45825 -64.991053 -220.98942 -9.8122104 35.82847 -306.45825 0 842000 -306.45851 -306.45851 3.9608046 2.5969501 5.6090422 3.6764214 -306.45851 0 842100 -306.45852 -306.45852 -0.52402426 1.8610256 0.069914582 -3.503013 -306.45852 0 842197 -306.45852 -306.45852 -6.2483739e-05 0.00010888414 -0.000616138 0.00031980264 -306.45852 0 Loop time of 0.202094 on 1 procs for 242 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 = -306.458247554 -306.458517175 -306.458517175 Force two-norm initial, final = 0.271302 3.52558e-06 Force max component initial, final = 0.261486 8.67889e-07 Final line search alpha, max atom move = 1 8.67889e-07 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17426 | 0.17426 | 0.17426 | 0.0 | 86.23 Neigh | 0.005496 | 0.005496 | 0.005496 | 0.0 | 2.72 Comm | 0.0055194 | 0.0055194 | 0.0055194 | 0.0 | 2.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.10 Other | | 0.01659 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842197 -306.45831 -306.45831 -147.46889 -334.10127 -19.518409 -88.787006 -306.45831 0 842200 -306.45841 -306.45841 89.557417 164.98187 38.296121 65.394262 -306.45841 0 842300 -306.45911 -306.45911 -6.475862 -8.2130901 -8.1939858 -3.02051 -306.45911 0 842400 -306.45912 -306.45912 -2.1246358 -2.9258429 -3.1446145 -0.30344989 -306.45912 0 842500 -306.45912 -306.45912 -1.7790202 -1.0227749 -1.8175749 -2.4967108 -306.45912 0 842600 -306.45913 -306.45913 1.5784241 2.0437254 2.0197503 0.67179671 -306.45913 0 842700 -306.45913 -306.45913 1.0021811 0.53209246 1.60847 0.86598089 -306.45913 0 842800 -306.45913 -306.45913 0.41269749 0.27710564 0.24813959 0.71284725 -306.45913 0 842900 -306.45913 -306.45913 0.16285352 -1.4667827 0.59465947 1.3606838 -306.45913 0 843000 -306.45913 -306.45913 -0.0012025635 0.017285967 0.001648756 -0.022542413 -306.45913 0 843100 -306.45913 -306.45913 -0.00095855608 -0.002426802 -0.0024308253 0.0019819591 -306.45913 0 843200 -306.45913 -306.45913 0.00063241422 0.00066078041 0.00098228413 0.00025417813 -306.45913 0 843300 -306.45913 -306.45913 2.0398787e-06 6.4378437e-06 5.2778641e-06 -5.5960717e-06 -306.45913 0 843400 -306.45913 -306.45913 -1.0989313e-07 -1.2720834e-07 -7.7385214e-08 -1.2508584e-07 -306.45913 0 843424 -306.45913 -306.45913 1.5118816e-11 -5.5425635e-10 2.4445828e-10 3.5515452e-10 -306.45913 0 Loop time of 1.04291 on 1 procs for 1227 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.458312807 -306.459127829 -306.459127829 Force two-norm initial, final = 0.419304 3.58243e-12 Force max component initial, final = 0.395284 7.96432e-13 Final line search alpha, max atom move = 1 7.96432e-13 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91132 | 0.91132 | 0.91132 | 0.0 | 87.38 Neigh | 0.01456 | 0.01456 | 0.01456 | 0.0 | 1.40 Comm | 0.028131 | 0.028131 | 0.028131 | 0.0 | 2.70 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.10 Other | | 0.08758 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843424 -306.46563 -306.46563 -204.52492 -389.10336 -27.794272 -196.67712 -306.46563 0 843500 -306.46717 -306.46717 -1.1153297 -2.2654458 -1.5090803 0.42853688 -306.46717 0 843600 -306.46722 -306.46722 1.0355427 0.74669202 2.4193853 -0.059449273 -306.46722 0 843700 -306.46722 -306.46722 0.16191343 0.062387648 0.25549122 0.16786143 -306.46722 0 843800 -306.46722 -306.46722 -0.028922443 -0.031443536 -0.036369869 -0.018953925 -306.46722 0 843900 -306.46722 -306.46722 0.00042762084 -8.6699213e-05 0.00028688247 0.0010826793 -306.46722 0 844000 -306.46722 -306.46722 8.9492418e-05 9.4619867e-05 7.188609e-05 0.0001019713 -306.46722 0 844100 -306.46722 -306.46722 2.1691423e-06 1.9722442e-06 2.4036502e-06 2.1315325e-06 -306.46722 0 844200 -306.46722 -306.46722 8.016596e-09 -7.3363366e-08 -3.0386475e-08 1.2779963e-07 -306.46722 0 844242 -306.46722 -306.46722 -5.8379063e-09 -8.7552627e-09 1.6049067e-09 -1.0363363e-08 -306.46722 0 Loop time of 0.685601 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.465628068 -306.467223283 -306.467223283 Force two-norm initial, final = 0.529117 1.64668e-11 Force max component initial, final = 0.460234 1.22561e-11 Final line search alpha, max atom move = 1 1.22561e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58403 | 0.58403 | 0.58403 | 0.0 | 85.19 Neigh | 0.02547 | 0.02547 | 0.02547 | 0.0 | 3.72 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 2.81 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.05598 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 844242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844242 -306.47968 -306.47968 -225.984 -372.78478 -34.484867 -270.68235 -306.47968 0 844300 -306.48167 -306.48167 -16.328574 -10.022687 -26.83961 -12.123424 -306.48167 0 844400 -306.48185 -306.48185 -2.8240223 -1.645694 -2.1460856 -4.6802875 -306.48185 0 844500 -306.48186 -306.48186 -1.1266108 -1.54979 -1.6424045 -0.18763781 -306.48186 0 844600 -306.48186 -306.48186 3.3596775 4.733025 1.8367849 3.5092227 -306.48186 0 844700 -306.48186 -306.48186 -0.10348787 0.072293586 0.21701211 -0.59976931 -306.48186 0 844800 -306.48186 -306.48186 -0.0089565055 -0.097826955 -0.080224355 0.15118179 -306.48186 0 844900 -306.48186 -306.48186 0.034981277 0.08723307 0.009785284 0.0079254778 -306.48186 0 845000 -306.48186 -306.48186 0.0051318307 0.0061364762 0.004023935 0.0052350809 -306.48186 0 845027 -306.48186 -306.48186 -0.00019568509 -0.0032694151 0.0010605532 0.0016218066 -306.48186 0 Loop time of 0.687612 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.479680873 -306.481864337 -306.481864337 Force two-norm initial, final = 0.560493 4.85622e-06 Force max component initial, final = 0.440755 3.86509e-06 Final line search alpha, max atom move = 1 3.86509e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57474 | 0.57474 | 0.57474 | 0.0 | 83.59 Neigh | 0.034032 | 0.034032 | 0.034032 | 0.0 | 4.95 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 2.95 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.10 Other | | 0.05772 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845027 -306.49817 -306.49817 -203.48223 -284.57718 -37.232919 -288.63659 -306.49817 0 845100 -306.50016 -306.50016 0.17763379 9.3254181 -11.50023 2.7077135 -306.50016 0 845200 -306.50025 -306.50025 -0.068332298 -0.09481263 0.73636098 -0.84654524 -306.50025 0 845300 -306.50025 -306.50025 -0.34275346 -0.35898292 -0.38947712 -0.27980035 -306.50025 0 845400 -306.50025 -306.50025 0.86564707 1.0466647 0.80546545 0.74481109 -306.50025 0 845500 -306.50025 -306.50025 0.027402706 0.025064563 0.028783025 0.028360529 -306.50025 0 845600 -306.50025 -306.50025 -0.00060286084 0.0020335054 -0.0031327985 -0.00070928948 -306.50025 0 845700 -306.50025 -306.50025 -0.00027063827 -0.0002767894 -0.00042030504 -0.00011482038 -306.50025 0 845800 -306.50025 -306.50025 -3.9827516e-06 -5.6669381e-06 -5.2197569e-06 -1.0615598e-06 -306.50025 0 845900 -306.50025 -306.50025 1.7922623e-06 2.2152487e-06 2.0616214e-06 1.0999168e-06 -306.50025 0 845968 -306.50025 -306.50025 1.0658645e-07 1.2032211e-07 1.2076075e-07 7.8676482e-08 -306.50025 0 Loop time of 0.811079 on 1 procs for 941 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.49816872 -306.500253509 -306.500253509 Force two-norm initial, final = 0.495709 2.86068e-10 Force max component initial, final = 0.341103 1.42609e-10 Final line search alpha, max atom move = 1 1.42609e-10 Iterations, force evaluations = 941 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68155 | 0.68155 | 0.68155 | 0.0 | 84.03 Neigh | 0.035785 | 0.035785 | 0.035785 | 0.0 | 4.41 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 2.95 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.10 Other | | 0.06884 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 845968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845968 -306.51597 -306.51597 -136.44856 -144.27379 -33.36717 -231.70473 -306.51597 0 846000 -306.51696 -306.51696 5.8229735 23.00693 -0.6229409 -4.915069 -306.51696 0 846100 -306.51718 -306.51718 -12.832792 -12.42303 -14.574597 -11.50075 -306.51718 0 846200 -306.51718 -306.51718 -3.3852049 -4.4314375 -3.6380362 -2.0861411 -306.51718 0 846300 -306.51718 -306.51718 -0.32822394 -0.061698906 -0.34531271 -0.57766019 -306.51718 0 846400 -306.51718 -306.51718 -0.081027795 -0.079762307 0.022507978 -0.18582906 -306.51718 0 846500 -306.51718 -306.51718 -0.048942405 0.0082349318 -0.1213567 -0.033705448 -306.51718 0 846600 -306.51718 -306.51718 -0.069073867 -0.12139432 -0.043306401 -0.042520879 -306.51718 0 846700 -306.51718 -306.51718 0.0012447739 -0.032809718 -0.013732057 0.050276096 -306.51718 0 846800 -306.51718 -306.51718 1.0375729e-05 0.00013965442 -7.4575157e-06 -0.00010106972 -306.51718 0 846900 -306.51718 -306.51718 3.7310724e-05 3.8301015e-05 3.619618e-05 3.7434979e-05 -306.51718 0 847000 -306.51718 -306.51718 -4.1744903e-08 -4.9623751e-08 -1.1761388e-07 4.2002921e-08 -306.51718 0 847100 -306.51718 -306.51718 -1.6455157e-08 -1.0538615e-07 -1.655565e-07 2.2157718e-07 -306.51718 0 847200 -306.51718 -306.51718 -7.6638025e-09 -2.3352591e-08 -3.7329478e-09 4.0941317e-09 -306.51718 0 847271 -306.51718 -306.51718 1.0242405e-09 3.5652159e-09 -3.0309725e-10 -1.8939719e-10 -306.51718 0 Loop time of 1.12206 on 1 procs for 1303 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.515968727 -306.517180476 -306.517180476 Force two-norm initial, final = 0.337394 4.87578e-12 Force max component initial, final = 0.2737 4.21031e-12 Final line search alpha, max atom move = 1 4.21031e-12 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96197 | 0.96197 | 0.96197 | 0.0 | 85.73 Neigh | 0.028581 | 0.028581 | 0.028581 | 0.0 | 2.55 Comm | 0.032271 | 0.032271 | 0.032271 | 0.0 | 2.88 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.10 Other | | 0.09786 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 847271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847271 -306.52579 -306.52579 -39.164846 -1.3115747 -17.706686 -98.476276 -306.52579 0 847300 -306.526 -306.526 15.222093 19.859532 7.0746339 18.732114 -306.526 0 847400 -306.52603 -306.52603 -9.6731885 -8.2446541 -11.464556 -9.3103556 -306.52603 0 847500 -306.52604 -306.52604 0.019976717 0.045679957 -0.030299328 0.044549523 -306.52604 0 847600 -306.52604 -306.52604 0.23315522 -0.016125987 0.38932503 0.32626663 -306.52604 0 847700 -306.52604 -306.52604 -0.0010078868 0.0015861307 -0.0016213576 -0.0029884335 -306.52604 0 847800 -306.52604 -306.52604 -0.00010029678 -6.4612083e-06 -0.00013384508 -0.00016058406 -306.52604 0 847900 -306.52604 -306.52604 -2.3705928e-06 -2.2369127e-06 -2.468249e-06 -2.4066167e-06 -306.52604 0 848000 -306.52604 -306.52604 2.5581505e-08 1.18256e-07 2.3978184e-08 -6.5489666e-08 -306.52604 0 848084 -306.52604 -306.52604 1.2776152e-09 -4.8756352e-11 2.8239728e-09 1.0576293e-09 -306.52604 0 Loop time of 0.680157 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.52579228 -306.526037401 -306.526037401 Force two-norm initial, final = 0.125207 4.39122e-12 Force max component initial, final = 0.116288 3.3343e-12 Final line search alpha, max atom move = 1 3.3343e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58791 | 0.58791 | 0.58791 | 0.0 | 86.44 Neigh | 0.012921 | 0.012921 | 0.012921 | 0.0 | 1.90 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 2.85 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.11 Other | | 0.05903 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 848084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848084 -306.52089 -306.52089 63.762156 91.081531 11.533124 88.671813 -306.52089 0 848100 -306.52104 -306.52104 -8.6969951 -0.65772999 -15.898996 -9.534259 -306.52104 0 848200 -306.5211 -306.5211 3.1774102 1.7116224 4.6801086 3.1404995 -306.5211 0 848300 -306.5211 -306.5211 -0.57713367 -0.30529015 -0.9980104 -0.42810047 -306.5211 0 848400 -306.5211 -306.5211 -0.33430842 -0.29478614 -0.30604696 -0.40209214 -306.5211 0 848500 -306.5211 -306.5211 -0.10251986 0.19690347 -0.1343693 -0.37009376 -306.5211 0 848600 -306.5211 -306.5211 -0.0024927856 -0.0034364816 -0.00065958738 -0.0033822879 -306.5211 0 848700 -306.5211 -306.5211 -1.7831068e-07 3.7856138e-07 -1.9768603e-06 1.0633668e-06 -306.5211 0 848800 -306.5211 -306.5211 3.480958e-08 -7.062664e-09 7.0141281e-08 4.1350122e-08 -306.5211 0 848900 -306.5211 -306.5211 -3.7188256e-09 -1.5549172e-08 2.8920313e-10 4.1034917e-09 -306.5211 0 848978 -306.5211 -306.5211 1.9557736e-08 2.3683006e-08 1.2650668e-08 2.2339534e-08 -306.5211 0 Loop time of 0.751535 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.52088976 -306.521102197 -306.521102197 Force two-norm initial, final = 0.155796 4.1827e-11 Force max component initial, final = 0.107545 2.79658e-11 Final line search alpha, max atom move = 1 2.79658e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65429 | 0.65429 | 0.65429 | 0.0 | 87.06 Neigh | 0.0098429 | 0.0098429 | 0.0098429 | 0.0 | 1.31 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 2.78 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.11 Other | | 0.06552 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848978 -306.49901 -306.49901 159.95424 138.76231 48.14271 292.9577 -306.49901 0 849000 -306.5003 -306.5003 -28.199257 7.6371072 -39.573796 -52.661083 -306.5003 0 849100 -306.50069 -306.50069 -1.9123982 -5.0863454 -0.034946103 -0.61590302 -306.50069 0 849200 -306.50072 -306.50072 -0.10894593 -3.1699501 -1.0606619 3.9037743 -306.50072 0 849300 -306.50072 -306.50072 -0.024492929 -0.024005602 -0.025189276 -0.024283908 -306.50072 0 849400 -306.50072 -306.50072 0.00013855982 0.0013772953 -0.00019466634 -0.0007669495 -306.50072 0 849500 -306.50072 -306.50072 -8.1537948e-05 -0.00013754146 2.668262e-06 -0.00010974065 -306.50072 0 849600 -306.50072 -306.50072 -1.9696086e-07 -3.4516411e-07 -1.8008789e-07 -6.5630586e-08 -306.50072 0 849686 -306.50072 -306.50072 -6.9809423e-09 4.9229533e-09 -1.8374865e-08 -7.4909146e-09 -306.50072 0 Loop time of 0.660636 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 = -306.499008299 -306.500722702 -306.500722702 Force two-norm initial, final = 0.403405 4.22551e-11 Force max component initial, final = 0.345953 2.17087e-11 Final line search alpha, max atom move = 1 2.17087e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54252 | 0.54252 | 0.54252 | 0.0 | 82.12 Neigh | 0.040564 | 0.040564 | 0.040564 | 0.0 | 6.14 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.12 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.05615 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 849686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849686 -306.4645 -306.4645 239.265 161.37383 89.028506 467.39266 -306.4645 0 849700 -306.46761 -306.46761 22.827958 -105.56481 142.36778 31.68091 -306.46761 0 849800 -306.46875 -306.46875 -2.1192898 -6.2584073 0.39349334 -0.49295536 -306.46875 0 849900 -306.46885 -306.46885 0.71773163 1.0957001 0.73291916 0.32457558 -306.46885 0 850000 -306.46885 -306.46885 1.1323018 1.6439932 0.25116883 1.5017435 -306.46885 0 850100 -306.46885 -306.46885 0.24337996 0.077780464 0.097644447 0.55471495 -306.46885 0 850200 -306.46885 -306.46885 -0.29369802 -0.22762339 -0.3628527 -0.29061796 -306.46885 0 850300 -306.46885 -306.46885 -0.092834254 -0.26809392 -0.022128986 0.011720145 -306.46885 0 850400 -306.46885 -306.46885 -0.0050015 -0.024864975 0.019675415 -0.0098149401 -306.46885 0 850500 -306.46885 -306.46885 -1.9619997e-05 -2.9608041e-05 7.2648715e-05 -0.00010190066 -306.46885 0 850600 -306.46885 -306.46885 -4.5174243e-07 -4.5077147e-08 -5.5992014e-08 -1.2541581e-06 -306.46885 0 850613 -306.46885 -306.46885 -2.6576451e-05 -2.4412309e-05 -2.8283315e-05 -2.7033728e-05 -306.46885 0 Loop time of 0.810541 on 1 procs for 927 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.46449569 -306.468853481 -306.468853481 Force two-norm initial, final = 0.621515 5.53592e-08 Force max component initial, final = 0.552137 3.34326e-08 Final line search alpha, max atom move = 1 3.34326e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66502 | 0.66502 | 0.66502 | 0.0 | 82.05 Neigh | 0.051997 | 0.051997 | 0.051997 | 0.0 | 6.42 Comm | 0.025212 | 0.025212 | 0.025212 | 0.0 | 3.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.06731 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850613 -306.42594 -306.42594 287.18231 166.25161 126.70344 568.59187 -306.42594 0 850700 -306.43247 -306.43247 -6.1660785 -8.0715464 -8.4252612 -2.0014279 -306.43247 0 850800 -306.43266 -306.43266 0.10527797 0.1035365 0.12982653 0.082470883 -306.43266 0 850900 -306.43266 -306.43266 -0.10431019 -0.13174364 -0.082948119 -0.098238801 -306.43266 0 851000 -306.43266 -306.43266 0.00052383641 0.0012620745 0.0051731508 -0.0048637161 -306.43266 0 851100 -306.43266 -306.43266 0.0010568307 0.00068658614 0.0019119727 0.00057193336 -306.43266 0 851193 -306.43266 -306.43266 1.7773834e-05 2.6428624e-05 0.00015644341 -0.00012955053 -306.43266 0 Loop time of 0.550997 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.425939717 -306.432662731 -306.432662731 Force two-norm initial, final = 0.753629 3.09096e-07 Force max component initial, final = 0.67205 1.85036e-07 Final line search alpha, max atom move = 1 1.85036e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4387 | 0.4387 | 0.4387 | 0.0 | 79.62 Neigh | 0.047595 | 0.047595 | 0.047595 | 0.0 | 8.64 Comm | 0.01781 | 0.01781 | 0.01781 | 0.0 | 3.23 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.10 Other | | 0.04622 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 118 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 : 851193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851193 -306.39088 -306.39088 296.44373 156.60528 150.68874 582.03716 -306.39088 0 851200 -306.39551 -306.39551 -42.073925 9.2841826 -21.926172 -113.57978 -306.39551 0 851300 -306.3983 -306.3983 -5.9626106 15.856222 -31.47957 -2.2644838 -306.3983 0 851400 -306.39844 -306.39844 -11.985905 -11.583486 -5.6132968 -18.760933 -306.39844 0 851500 -306.39845 -306.39845 0.81681407 0.8261413 0.75798554 0.86631538 -306.39845 0 851600 -306.39845 -306.39845 -0.18862711 -0.11298106 -0.24567344 -0.20722684 -306.39845 0 851700 -306.39845 -306.39845 -0.0020667247 -0.023633527 0.020126897 -0.0026935441 -306.39845 0 851800 -306.39845 -306.39845 0.023137944 0.0045286939 0.066809946 -0.001924809 -306.39845 0 851900 -306.39845 -306.39845 -0.00010105614 -0.0031128516 0.0025316871 0.00027799616 -306.39845 0 851925 -306.39845 -306.39845 0.0024335764 0.0048767927 0.0040382961 -0.0016143596 -306.39845 0 Loop time of 0.634856 on 1 procs for 732 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.390878527 -306.398448009 -306.398448009 Force two-norm initial, final = 0.779267 8.61357e-06 Force max component initial, final = 0.68839 5.77277e-06 Final line search alpha, max atom move = 1 5.77277e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52224 | 0.52224 | 0.52224 | 0.0 | 82.26 Neigh | 0.038826 | 0.038826 | 0.038826 | 0.0 | 6.12 Comm | 0.01982 | 0.01982 | 0.01982 | 0.0 | 3.12 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.10 Other | | 0.05317 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851925 -306.36247 -306.36247 275.26883 136.48635 157.64995 531.6702 -306.36247 0 852000 -306.36933 -306.36933 -6.984917 -6.8301432 -30.194684 16.070076 -306.36933 0 852100 -306.36944 -306.36944 4.567916 11.642198 0.92668422 1.1348657 -306.36944 0 852200 -306.36946 -306.36946 1.0098017 0.60976626 1.4328414 0.9867975 -306.36946 0 852300 -306.36946 -306.36946 0.048959018 0.052085301 0.044981258 0.049810496 -306.36946 0 852400 -306.36946 -306.36946 -0.014403089 -0.008164089 -0.068640691 0.033595514 -306.36946 0 852500 -306.36946 -306.36946 -0.000295596 -0.00044907354 -0.00030175511 -0.00013595936 -306.36946 0 852600 -306.36946 -306.36946 -7.7869233e-06 -2.9704364e-06 -8.037174e-06 -1.235316e-05 -306.36946 0 852700 -306.36946 -306.36946 -4.7540375e-08 -2.697442e-07 2.1100405e-07 -8.3880971e-08 -306.36946 0 852800 -306.36946 -306.36946 -1.4662877e-08 -1.9080148e-09 -2.665824e-08 -1.5422376e-08 -306.36946 0 852900 -306.36946 -306.36946 2.1722979e-09 -1.5633265e-10 3.8298233e-09 2.8434032e-09 -306.36946 0 852973 -306.36946 -306.36946 -5.6008638e-09 -5.5715382e-09 -6.2623768e-09 -4.9686764e-09 -306.36946 0 Loop time of 0.893539 on 1 procs for 1048 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.362474424 -306.369460603 -306.369460603 Force two-norm initial, final = 0.724666 1.17873e-11 Force max component initial, final = 0.62923 7.41517e-12 Final line search alpha, max atom move = 1 7.41517e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7493 | 0.7493 | 0.7493 | 0.0 | 83.86 Neigh | 0.040856 | 0.040856 | 0.040856 | 0.0 | 4.57 Comm | 0.02649 | 0.02649 | 0.02649 | 0.0 | 2.96 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.10 Other | | 0.07584 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852973 -306.34066 -306.34066 239.46573 111.17212 149.66787 457.55721 -306.34066 0 853000 -306.34608 -306.34608 8.3508711 16.373371 -9.8011465 18.480389 -306.34608 0 853100 -306.34643 -306.34643 -2.5708824 -2.0887663 -4.7551117 -0.86876911 -306.34643 0 853200 -306.34645 -306.34645 -0.40330082 -0.56222079 -0.28269081 -0.36499087 -306.34645 0 853300 -306.34645 -306.34645 -0.26735166 -0.1229626 -0.44332378 -0.23576858 -306.34645 0 853400 -306.34645 -306.34645 0.61395716 0.59804225 0.70154966 0.54227957 -306.34645 0 853500 -306.34645 -306.34645 0.02889507 0.0073334414 -0.13375593 0.2131077 -306.34645 0 853600 -306.34645 -306.34645 0.003199112 0.0034460097 0.0030762247 0.0030751016 -306.34645 0 853700 -306.34645 -306.34645 -9.4038836e-08 -4.9765851e-06 -6.6874417e-06 1.138191e-05 -306.34645 0 853800 -306.34645 -306.34645 -7.268373e-08 -1.2668989e-07 -4.9046908e-08 -4.231439e-08 -306.34645 0 853889 -306.34645 -306.34645 7.7121115e-10 2.225676e-09 1.2541524e-09 -1.1661949e-09 -306.34645 0 Loop time of 0.788131 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.340657324 -306.346451126 -306.346451126 Force two-norm initial, final = 0.635891 5.99969e-12 Force max component initial, final = 0.541831 2.63714e-12 Final line search alpha, max atom move = 1 2.63714e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66202 | 0.66202 | 0.66202 | 0.0 | 84.00 Neigh | 0.034889 | 0.034889 | 0.034889 | 0.0 | 4.43 Comm | 0.023209 | 0.023209 | 0.023209 | 0.0 | 2.94 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.10 Other | | 0.06703 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 83 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 : 853889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853889 -306.32445 -306.32445 204.31724 90.759236 130.52444 391.66804 -306.32445 0 853900 -306.32831 -306.32831 21.730532 12.975892 26.420172 25.795532 -306.32831 0 854000 -306.329 -306.329 -7.0619695 -7.6352342 4.3578695 -17.908544 -306.329 0 854100 -306.32904 -306.32904 -0.26953602 -0.3854813 0.30340992 -0.72653669 -306.32904 0 854200 -306.32904 -306.32904 -0.1167939 -0.20572668 -0.24970517 0.10505016 -306.32904 0 854300 -306.32904 -306.32904 -0.51473029 -0.48273245 -0.59837539 -0.46308304 -306.32904 0 854400 -306.32904 -306.32904 -0.0027361048 0.0068615649 -0.010371447 -0.0046984319 -306.32904 0 854500 -306.32904 -306.32904 -0.0038197557 -0.011347914 0.0034014663 -0.0035128193 -306.32904 0 854600 -306.32904 -306.32904 0.0019872062 -0.0039867628 -0.025564868 0.035513249 -306.32904 0 854700 -306.32904 -306.32904 -1.3880529e-05 5.182348e-06 -1.3403487e-05 -3.3420448e-05 -306.32904 0 854800 -306.32904 -306.32904 2.4023684e-07 2.6206281e-07 2.234875e-07 2.3516022e-07 -306.32904 0 854900 -306.32904 -306.32904 3.900527e-09 -7.2647333e-09 2.2473845e-08 -3.5075301e-09 -306.32904 0 854935 -306.32904 -306.32904 -6.1814779e-10 9.8049683e-11 -1.0538877e-09 -8.9860533e-10 -306.32904 0 Loop time of 0.909401 on 1 procs for 1046 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.324449641 -306.329042114 -306.329042114 Force two-norm initial, final = 0.550882 5.04222e-12 Force max component initial, final = 0.464032 1.24898e-12 Final line search alpha, max atom move = 1 1.24898e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76284 | 0.76284 | 0.76284 | 0.0 | 83.88 Neigh | 0.040311 | 0.040311 | 0.040311 | 0.0 | 4.43 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 2.95 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.10 Other | | 0.07827 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 854935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854935 -306.31286 -306.31286 184.65143 97.671044 103.877 352.40625 -306.31286 0 855000 -306.31645 -306.31645 -0.82595314 -4.27519 -1.4100973 3.2074279 -306.31645 0 855100 -306.31649 -306.31649 -4.7987545 -1.3730614 -8.079523 -4.9436791 -306.31649 0 855200 -306.3165 -306.3165 -2.1532354 -0.32036311 -3.8386521 -2.300691 -306.3165 0 855300 -306.3165 -306.3165 0.96531578 0.80753438 2.9830632 -0.89465021 -306.3165 0 855387 -306.3165 -306.3165 -0.10213761 -0.051599321 -0.17952738 -0.075286124 -306.3165 0 Loop time of 0.416293 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312859972 -306.316498558 -306.316498558 Force two-norm initial, final = 0.496102 0.000257645 Force max component initial, final = 0.417687 0.000212847 Final line search alpha, max atom move = 1 0.000212847 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33713 | 0.33713 | 0.33713 | 0.0 | 80.98 Neigh | 0.031445 | 0.031445 | 0.031445 | 0.0 | 7.55 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 3.10 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.10 Other | | 0.03432 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855387 -306.31393 -306.31393 23.215192 18.939947 -18.972822 69.678451 -306.31393 0 855400 -306.31396 -306.31396 0.92792314 0.69582848 -0.34288079 2.4308217 -306.31396 0 855500 -306.31398 -306.31398 0.70636006 0.86135318 0.76524843 0.49247856 -306.31398 0 855600 -306.31398 -306.31398 0.0099592136 0.039272031 0.023463864 -0.032858254 -306.31398 0 855700 -306.31398 -306.31398 0.0089139271 -0.0059011401 0.014425087 0.018217834 -306.31398 0 855800 -306.31398 -306.31398 -0.0011190493 -0.0086320203 0.0094999815 -0.0042251092 -306.31398 0 Loop time of 0.33688 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 = -306.313927383 -306.31397842 -306.31397842 Force two-norm initial, final = 0.090312 1.70464e-05 Force max component initial, final = 0.0826158 1.12649e-05 Final line search alpha, max atom move = 1 1.12649e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28769 | 0.28769 | 0.28769 | 0.0 | 85.40 Neigh | 0.010515 | 0.010515 | 0.010515 | 0.0 | 3.12 Comm | 0.0097308 | 0.0097308 | 0.0097308 | 0.0 | 2.89 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.11 Other | | 0.0285 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 855800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855800 -306.303 -306.303 181.13803 126.92529 78.925571 337.56323 -306.303 0 855900 -306.3059 -306.3059 2.2486707 2.3110289 2.2405406 2.1944428 -306.3059 0 856000 -306.30592 -306.30592 -0.019509395 -0.16086576 0.54092176 -0.43858419 -306.30592 0 856100 -306.30592 -306.30592 -0.028479894 -0.11533571 -0.015433572 0.045329602 -306.30592 0 856200 -306.30592 -306.30592 -0.011381241 0.0020409028 -0.0091670481 -0.027017578 -306.30592 0 856300 -306.30592 -306.30592 0.0017943433 0.0019802308 0.0019381322 0.0014646668 -306.30592 0 856400 -306.30592 -306.30592 -1.0365888e-06 -7.9482272e-05 -7.5500852e-05 0.00015187336 -306.30592 0 856500 -306.30592 -306.30592 -6.675361e-06 -6.6976277e-06 -6.7318652e-06 -6.5965902e-06 -306.30592 0 856598 -306.30592 -306.30592 2.1668198e-08 3.0143441e-08 2.029532e-08 1.4565831e-08 -306.30592 0 Loop time of 0.675253 on 1 procs for 798 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303001927 -306.305921801 -306.305921801 Force two-norm initial, final = 0.475129 5.76533e-11 Force max component initial, final = 0.400258 3.57526e-11 Final line search alpha, max atom move = 1 3.57526e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56305 | 0.56305 | 0.56305 | 0.0 | 83.38 Neigh | 0.034823 | 0.034823 | 0.034823 | 0.0 | 5.16 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.05 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.10 Other | | 0.05596 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 856598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856598 -306.29867 -306.29867 169.41579 141.3459 44.043362 322.8581 -306.29867 0 856600 -306.29878 -306.29878 -16.820499 3.7840171 50.693376 -104.93889 -306.29878 0 856700 -306.30087 -306.30087 -0.44092877 0.98814656 -1.1059441 -1.2049888 -306.30087 0 856800 -306.30089 -306.30089 -0.097522377 0.55309876 0.49644534 -1.3421112 -306.30089 0 856900 -306.30089 -306.30089 0.024477925 0.034163567 0.017148037 0.022122172 -306.30089 0 857000 -306.30089 -306.30089 -0.00049498971 0.020323949 -0.023825713 0.0020167951 -306.30089 0 857100 -306.30089 -306.30089 2.4540228e-05 -2.0615441e-06 2.8348967e-05 4.7333261e-05 -306.30089 0 857200 -306.30089 -306.30089 2.0203985e-06 6.2670662e-06 6.0379211e-06 -6.2437919e-06 -306.30089 0 857300 -306.30089 -306.30089 1.7043998e-08 1.9331743e-08 1.7837768e-08 1.3962482e-08 -306.30089 0 857362 -306.30089 -306.30089 -7.8146444e-09 -7.63355e-09 -8.957049e-09 -6.8533341e-09 -306.30089 0 Loop time of 0.641767 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 = -306.298667666 -306.300891909 -306.300891909 Force two-norm initial, final = 0.450094 1.68967e-11 Force max component initial, final = 0.382956 1.06282e-11 Final line search alpha, max atom move = 1 1.06282e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54795 | 0.54795 | 0.54795 | 0.0 | 85.38 Neigh | 0.020611 | 0.020611 | 0.020611 | 0.0 | 3.21 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 2.80 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.11 Other | | 0.05443 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 857362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857362 -306.29616 -306.29616 138.33043 127.03376 9.1761155 278.7814 -306.29616 0 857400 -306.29753 -306.29753 0.51550915 0.4804017 -3.0964489 4.1625747 -306.29753 0 857500 -306.29764 -306.29764 -4.5254409 -1.9943533 -7.9711997 -3.6107697 -306.29764 0 857600 -306.29764 -306.29764 -0.44997758 -0.37713576 0.22045193 -1.1932489 -306.29764 0 857700 -306.29764 -306.29764 -0.41465693 -0.55192071 -0.25256975 -0.43948033 -306.29764 0 857800 -306.29764 -306.29764 -0.0056501632 0.013077814 -0.011163289 -0.018865015 -306.29764 0 Loop time of 0.39189 on 1 procs for 438 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296156656 -306.29764463 -306.29764463 Force two-norm initial, final = 0.38581 3.44606e-05 Force max component initial, final = 0.33078 2.23843e-05 Final line search alpha, max atom move = 1 2.23843e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31947 | 0.31947 | 0.31947 | 0.0 | 81.52 Neigh | 0.027554 | 0.027554 | 0.027554 | 0.0 | 7.03 Comm | 0.012208 | 0.012208 | 0.012208 | 0.0 | 3.12 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.10 Other | | 0.03219 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 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 : 857800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857800 -306.29398 -306.29398 96.647151 93.564863 -20.02034 216.39693 -306.29398 0 857900 -306.29483 -306.29483 -2.2286029 -2.6441384 0.58129136 -4.6229616 -306.29483 0 858000 -306.29484 -306.29484 0.27102321 0.23986617 0.27151935 0.3016841 -306.29484 0 858100 -306.29484 -306.29484 0.64611919 0.51115471 0.7093972 0.71780568 -306.29484 0 858200 -306.29484 -306.29484 -0.0054379467 -0.0048369026 -0.0057637406 -0.005713197 -306.29484 0 858212 -306.29484 -306.29484 -0.00050311556 -0.00053035492 -0.0003521508 -0.00062684095 -306.29484 0 Loop time of 0.375878 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293976689 -306.294838286 -306.294838286 Force two-norm initial, final = 0.297597 2.03171e-06 Force max component initial, final = 0.256825 7.43948e-07 Final line search alpha, max atom move = 1 7.43948e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31203 | 0.31203 | 0.31203 | 0.0 | 83.01 Neigh | 0.020374 | 0.020374 | 0.020374 | 0.0 | 5.42 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 3.05 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.10 Other | | 0.03156 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 858212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858212 -306.29142 -306.29142 60.697706 62.419359 -38.17004 157.8438 -306.29142 0 858300 -306.29185 -306.29185 -7.6261697 -9.3059713 -3.4649892 -10.107549 -306.29185 0 858400 -306.29186 -306.29186 -0.42717342 -0.43446498 -0.79760325 -0.049452033 -306.29186 0 858500 -306.29186 -306.29186 -0.36244242 -0.37734584 -0.23374458 -0.47623683 -306.29186 0 858600 -306.29186 -306.29186 0.0078360904 0.006094252 0.0045697729 0.012844246 -306.29186 0 858700 -306.29186 -306.29186 -1.9386342e-05 -0.0029032902 0.00075924428 0.0020858869 -306.29186 0 858734 -306.29186 -306.29186 -2.6521513e-06 -6.05761e-06 8.2803176e-05 -8.470202e-05 -306.29186 0 Loop time of 0.44929 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.291416402 -306.291855282 -306.291855282 Force two-norm initial, final = 0.218101 1.7312e-07 Force max component initial, final = 0.187366 1.00542e-07 Final line search alpha, max atom move = 1 1.00542e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38664 | 0.38664 | 0.38664 | 0.0 | 86.06 Neigh | 0.010741 | 0.010741 | 0.010741 | 0.0 | 2.39 Comm | 0.012511 | 0.012511 | 0.012511 | 0.0 | 2.78 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.10 Other | | 0.03885 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3621 ave 3621 max 3621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 858734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858734 -306.28891 -306.28891 33.967727 43.746253 -44.551887 102.70882 -306.28891 0 858800 -306.28908 -306.28908 2.0756872 4.2400208 0.52483124 1.4622096 -306.28908 0 858900 -306.28908 -306.28908 1.1514655 2.2252844 1.105414 0.12369809 -306.28908 0 859000 -306.28908 -306.28908 0.9230379 0.96769744 1.1934518 0.60796446 -306.28908 0 859100 -306.28908 -306.28908 -0.6795905 -0.45734944 -1.0071929 -0.57422918 -306.28908 0 859200 -306.28908 -306.28908 -0.49155928 -0.48271407 -0.74423392 -0.24772986 -306.28908 0 859300 -306.28908 -306.28908 -0.023749916 -0.017674555 -0.018010733 -0.03556446 -306.28908 0 859400 -306.28908 -306.28908 0.0032218542 0.0047290901 -0.0039726566 0.0089091291 -306.28908 0 859481 -306.28908 -306.28908 4.8958677e-05 3.8505775e-05 -0.0001839612 0.00029233146 -306.28908 0 Loop time of 0.606764 on 1 procs for 747 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.288907306 -306.289084238 -306.289084238 Force two-norm initial, final = 0.149269 4.61264e-07 Force max component initial, final = 0.121933 3.47039e-07 Final line search alpha, max atom move = 1 3.47039e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52998 | 0.52998 | 0.52998 | 0.0 | 87.34 Neigh | 0.0076573 | 0.0076573 | 0.0076573 | 0.0 | 1.26 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 2.77 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.10 Other | | 0.0516 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 859481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859481 -306.28755 -306.28755 13.992495 38.142986 -42.20005 46.03455 -306.28755 0 859500 -306.28758 -306.28758 -5.3598854 1.6403704 -12.335713 -5.3843132 -306.28758 0 859600 -306.28759 -306.28759 0.096089914 -0.096323048 0.18913251 0.19546027 -306.28759 0 859700 -306.28759 -306.28759 -0.013769058 0.029098143 -0.03306378 -0.037341538 -306.28759 0 859800 -306.28759 -306.28759 -0.011733392 -0.0018712806 0.028144328 -0.061473222 -306.28759 0 859900 -306.28759 -306.28759 -0.00057454399 -0.0039373206 -0.0067573939 0.0089710826 -306.28759 0 860000 -306.28759 -306.28759 -5.8766317e-05 -8.5832776e-05 -0.00018263474 9.2168569e-05 -306.28759 0 860058 -306.28759 -306.28759 -4.2356127e-06 -6.2147914e-06 8.3606171e-06 -1.4852664e-05 -306.28759 0 Loop time of 0.492279 on 1 procs for 577 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 = -306.287549092 -306.287586684 -306.287586684 Force two-norm initial, final = 0.088974 2.23846e-08 Force max component initial, final = 0.0546546 1.76336e-08 Final line search alpha, max atom move = 1 1.76336e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43284 | 0.43284 | 0.43284 | 0.0 | 87.93 Neigh | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.29 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 2.71 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.11 Other | | 0.04406 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 860058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860058 -306.28817 -306.28817 -4.7632277 37.962933 -35.991571 -16.261045 -306.28817 0 860100 -306.28818 -306.28818 -0.029951054 -0.95276991 0.21427429 0.64864246 -306.28818 0 860200 -306.28818 -306.28818 0.00051156958 -0.011761036 -0.0020555651 0.01535131 -306.28818 0 860300 -306.28818 -306.28818 0.0024932811 0.011772306 -0.022214414 0.017921951 -306.28818 0 860400 -306.28818 -306.28818 -2.9873286e-06 -6.8989773e-05 -3.4229513e-05 9.4257301e-05 -306.28818 0 860500 -306.28818 -306.28818 -3.6339917e-08 -1.0096635e-07 -1.5096348e-08 7.0429495e-09 -306.28818 0 860600 -306.28818 -306.28818 -4.2843402e-08 -5.3336723e-08 -3.3965953e-08 -4.1227529e-08 -306.28818 0 860637 -306.28818 -306.28818 2.0158614e-08 1.8032194e-08 1.0097007e-08 3.2346641e-08 -306.28818 0 Loop time of 0.492942 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.288173583 -306.288184831 -306.288184831 Force two-norm initial, final = 0.0657417 4.66489e-11 Force max component initial, final = 0.0450729 3.84049e-11 Final line search alpha, max atom move = 1 3.84049e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43422 | 0.43422 | 0.43422 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 2.80 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.04431 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860637 -306.29045 -306.29045 -29.950905 27.767044 -30.332843 -87.286916 -306.29045 0 860700 -306.29056 -306.29056 0.44060395 -0.82302371 0.31082728 1.8340083 -306.29056 0 860800 -306.29057 -306.29057 -0.046282247 -0.097879958 -0.34876655 0.30779977 -306.29057 0 860900 -306.29057 -306.29057 0.031541029 0.051040725 0.016392701 0.027189662 -306.29057 0 860943 -306.29057 -306.29057 -0.093930815 -0.066377935 -0.19607687 -0.01933764 -306.29057 0 Loop time of 0.274515 on 1 procs for 306 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 = -306.290453154 -306.290566902 -306.290566902 Force two-norm initial, final = 0.119234 0.000251764 Force max component initial, final = 0.103633 0.000232792 Final line search alpha, max atom move = 1 0.000232792 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23104 | 0.23104 | 0.23104 | 0.0 | 84.16 Neigh | 0.011873 | 0.011873 | 0.011873 | 0.0 | 4.32 Comm | 0.0081551 | 0.0081551 | 0.0081551 | 0.0 | 2.97 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.09 Other | | 0.02314 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 860943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860943 -306.29336 -306.29336 -66.516808 -1.293564 -29.659067 -168.59779 -306.29336 0 861000 -306.29374 -306.29374 -26.158266 -56.142933 1.6982193 -24.030084 -306.29374 0 861100 -306.29375 -306.29375 -0.23638946 0.0009262137 -0.99919933 0.28910474 -306.29375 0 861200 -306.29375 -306.29375 -0.072752806 -0.05505374 -0.18862121 0.025416533 -306.29375 0 861300 -306.29375 -306.29375 -0.86776283 -1.0170727 -1.0802178 -0.50599799 -306.29375 0 861400 -306.29375 -306.29375 0.038253761 0.04044793 0.031737711 0.042575641 -306.29375 0 861500 -306.29375 -306.29375 2.932931e-06 -1.8798165e-05 2.531995e-06 2.5064963e-05 -306.29375 0 861600 -306.29375 -306.29375 -2.6641742e-05 -2.8512637e-05 -2.7908924e-05 -2.3503664e-05 -306.29375 0 861700 -306.29375 -306.29375 -1.3370818e-07 -1.7719864e-07 -8.9820208e-08 -1.3410569e-07 -306.29375 0 861761 -306.29375 -306.29375 -5.547061e-09 -9.3672639e-09 -4.3704884e-09 -2.9034306e-09 -306.29375 0 Loop time of 0.683653 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29336242 -306.293749218 -306.293749218 Force two-norm initial, final = 0.211771 1.40372e-11 Force max component initial, final = 0.20016 1.1119e-11 Final line search alpha, max atom move = 1 1.1119e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59302 | 0.59302 | 0.59302 | 0.0 | 86.74 Neigh | 0.012139 | 0.012139 | 0.012139 | 0.0 | 1.78 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 2.80 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.11 Other | | 0.05843 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 861761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861761 -306.29636 -306.29636 -115.32342 -47.841501 -37.27609 -260.85268 -306.29636 0 861800 -306.29719 -306.29719 -29.656414 -12.139433 -42.735503 -34.094305 -306.29719 0 861900 -306.29726 -306.29726 0.41608429 -1.1760308 1.2132852 1.2109985 -306.29726 0 862000 -306.29726 -306.29726 -0.49398429 -0.66737779 -0.34735258 -0.46722249 -306.29726 0 862100 -306.29726 -306.29726 -0.37931856 -0.58528421 -0.32942841 -0.22324306 -306.29726 0 862200 -306.29726 -306.29726 -0.017454164 -0.017550887 -0.018575486 -0.01623612 -306.29726 0 862300 -306.29726 -306.29726 0.010882255 0.0095132813 0.009379503 0.013753981 -306.29726 0 862400 -306.29726 -306.29726 -0.00013243227 -0.00034227631 -0.00032246304 0.00026744253 -306.29726 0 862500 -306.29726 -306.29726 2.6797651e-07 4.034484e-06 -8.6713395e-06 5.4407851e-06 -306.29726 0 862600 -306.29726 -306.29726 3.5386747e-07 4.1297254e-07 2.6949012e-07 3.7913977e-07 -306.29726 0 862700 -306.29726 -306.29726 1.0332669e-08 5.0756164e-10 2.3021871e-08 7.4685728e-09 -306.29726 0 862723 -306.29726 -306.29726 3.4013084e-09 -3.1540736e-09 7.758616e-09 5.5993827e-09 -306.29726 0 Loop time of 0.833033 on 1 procs for 962 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296363267 -306.297263862 -306.297263862 Force two-norm initial, final = 0.329881 1.23602e-11 Force max component initial, final = 0.309647 9.20774e-12 Final line search alpha, max atom move = 1 9.20774e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71669 | 0.71669 | 0.71669 | 0.0 | 86.03 Neigh | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.29 Comm | 0.025119 | 0.025119 | 0.025119 | 0.0 | 3.02 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.10 Other | | 0.0711 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 862723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862723 -306.30011 -306.30011 -174.38769 -103.95203 -55.574861 -363.63618 -306.30011 0 862800 -306.30179 -306.30179 -1.4883151 -6.913811 0.60817352 1.8406922 -306.30179 0 862900 -306.30186 -306.30186 -0.9196101 -0.48403076 -0.27294874 -2.0018508 -306.30186 0 863000 -306.30186 -306.30186 -1.3995835 -1.2673361 -0.89611489 -2.0352995 -306.30186 0 863100 -306.30186 -306.30186 0.022361698 0.018679488 -0.69880018 0.74720579 -306.30186 0 863200 -306.30186 -306.30186 0.078224912 0.08535342 0.086501395 0.062819921 -306.30186 0 863300 -306.30186 -306.30186 -0.00067696918 -0.0036286335 0.00050046051 0.0010972654 -306.30186 0 863400 -306.30186 -306.30186 0.00036626011 0.00363055 -0.001454243 -0.0010775267 -306.30186 0 863470 -306.30186 -306.30186 -7.6311045e-07 1.4387412e-05 -2.5521841e-05 8.8450981e-06 -306.30186 0 Loop time of 0.65162 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300114053 -306.301861604 -306.301861604 Force two-norm initial, final = 0.469019 2.08449e-07 Force max component initial, final = 0.431565 4.14262e-08 Final line search alpha, max atom move = 1 4.14262e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54726 | 0.54726 | 0.54726 | 0.0 | 83.98 Neigh | 0.030638 | 0.030638 | 0.030638 | 0.0 | 4.70 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.97 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.05358 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 863470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863470 -306.30678 -306.30678 -236.90593 -154.7475 -82.634258 -473.33604 -306.30678 0 863500 -306.30943 -306.30943 10.13232 14.65167 5.9072197 9.8380697 -306.30943 0 863600 -306.30976 -306.30976 1.0888625 1.9689297 5.7276241 -4.4299663 -306.30976 0 863700 -306.30978 -306.30978 0.011504144 -0.65446919 0.11056111 0.57842051 -306.30978 0 863800 -306.30978 -306.30978 0.094549036 0.1648977 0.044926627 0.07382278 -306.30978 0 863900 -306.30978 -306.30978 2.8590317e-05 0.00071134547 9.5357602e-05 -0.00072093212 -306.30978 0 864000 -306.30978 -306.30978 3.5920939e-07 8.009567e-06 -1.6243114e-06 -5.3076274e-06 -306.30978 0 864100 -306.30978 -306.30978 1.832655e-06 1.4306613e-06 1.9899182e-06 2.0773856e-06 -306.30978 0 864155 -306.30978 -306.30978 1.7565285e-11 2.0987165e-09 1.0233655e-09 -3.0693861e-09 -306.30978 0 Loop time of 0.626479 on 1 procs for 685 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306783431 -306.309777903 -306.309777903 Force two-norm initial, final = 0.617919 1.57548e-11 Force max component initial, final = 0.561576 3.64169e-12 Final line search alpha, max atom move = 1 3.64169e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52017 | 0.52017 | 0.52017 | 0.0 | 83.03 Neigh | 0.034806 | 0.034806 | 0.034806 | 0.0 | 5.56 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 2.99 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.10 Other | | 0.052 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 864155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864155 -306.31988 -306.31988 -291.11588 -184.60105 -112.17468 -576.57192 -306.31988 0 864200 -306.32414 -306.32414 28.625587 -50.170492 39.489473 96.557779 -306.32414 0 864300 -306.3244 -306.3244 -9.3160388 -8.5950257 -8.2779638 -11.075127 -306.3244 0 864400 -306.32441 -306.32441 0.67913761 0.50629213 1.1504837 0.38063697 -306.32441 0 864500 -306.32441 -306.32441 0.53358647 -0.71546957 1.5548719 0.7613571 -306.32441 0 864600 -306.32441 -306.32441 0.016153623 0.016066348 0.016096402 0.01629812 -306.32441 0 864700 -306.32441 -306.32441 0.00025259842 0.00036552248 0.00022336991 0.00016890287 -306.32441 0 864756 -306.32441 -306.32441 -5.8298266e-07 6.6916613e-05 -3.9976025e-05 -2.8689536e-05 -306.32441 0 Loop time of 0.549492 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.319881294 -306.324414942 -306.324414942 Force two-norm initial, final = 0.753536 9.87739e-08 Force max component initial, final = 0.683756 7.93173e-08 Final line search alpha, max atom move = 1 7.93173e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44864 | 0.44864 | 0.44864 | 0.0 | 81.65 Neigh | 0.039726 | 0.039726 | 0.039726 | 0.0 | 7.23 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 3.01 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.09 Other | | 0.04397 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 100 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 : 864756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864756 -306.34322 -306.34322 -325.78363 -186.15048 -135.89241 -655.30798 -306.34322 0 864800 -306.34888 -306.34888 54.903339 106.00788 -15.457204 74.159337 -306.34888 0 864900 -306.34927 -306.34927 -0.63714301 0.096804096 3.7849736 -5.7932068 -306.34927 0 865000 -306.34927 -306.34927 -0.36226911 -0.25876849 -0.63991615 -0.1881227 -306.34927 0 865100 -306.34927 -306.34927 -0.8437275 -0.54494067 -1.4714883 -0.51475356 -306.34927 0 865200 -306.34927 -306.34927 -0.097690185 -0.34296825 -0.1443799 0.1942776 -306.34927 0 865300 -306.34927 -306.34927 -0.048679332 -0.068416618 -0.043798996 -0.03382238 -306.34927 0 865400 -306.34927 -306.34927 -0.098243441 -0.096599172 -0.064428413 -0.13370274 -306.34927 0 865425 -306.34927 -306.34927 0.027011677 0.01512722 0.013562548 0.052345264 -306.34927 0 Loop time of 0.613869 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343218243 -306.349273475 -306.349273475 Force two-norm initial, final = 0.851998 8.73754e-05 Force max component initial, final = 0.77671 6.20465e-05 Final line search alpha, max atom move = 1 6.20465e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51424 | 0.51424 | 0.51424 | 0.0 | 83.77 Neigh | 0.030119 | 0.030119 | 0.030119 | 0.0 | 4.91 Comm | 0.017998 | 0.017998 | 0.017998 | 0.0 | 2.93 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.05076 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 865425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865425 -306.37942 -306.37942 -343.88358 -172.50693 -151.04237 -708.10143 -306.37942 0 865500 -306.38665 -306.38665 -5.0634861 -9.9730887 -1.5241287 -3.693241 -306.38665 0 865600 -306.3868 -306.3868 -0.25510588 -0.25041967 -0.27602237 -0.2388756 -306.3868 0 865700 -306.3868 -306.3868 0.83106686 0.70738382 1.0697521 0.71606462 -306.3868 0 865800 -306.3868 -306.3868 -3.5996589 -3.395939 -3.414804 -3.9882337 -306.3868 0 865900 -306.3868 -306.3868 -0.065680959 0.00088399186 -0.022606352 -0.17532052 -306.3868 0 866000 -306.3868 -306.3868 -0.0014730981 0.0084297285 0.008616919 -0.021465942 -306.3868 0 866100 -306.3868 -306.3868 0.014412082 0.011227973 0.0085471867 0.023461086 -306.3868 0 866134 -306.3868 -306.3868 0.048881477 0.024487806 0.053325171 0.068831453 -306.3868 0 Loop time of 0.646105 on 1 procs for 709 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.37942202 -306.386802699 -306.386802699 Force two-norm initial, final = 0.916129 0.00011322 Force max component initial, final = 0.838789 8.15428e-05 Final line search alpha, max atom move = 1 8.15428e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54333 | 0.54333 | 0.54333 | 0.0 | 84.09 Neigh | 0.02948 | 0.02948 | 0.02948 | 0.0 | 4.56 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 2.89 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.10 Other | | 0.05384 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 72 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866134 -306.42922 -306.42922 -358.54506 -168.05025 -160.50016 -747.08478 -306.42922 0 866200 -306.43755 -306.43755 66.30044 9.9959796 88.117437 100.7879 -306.43755 0 866300 -306.43774 -306.43774 3.2187959 2.8940946 3.5428466 3.2194466 -306.43774 0 866400 -306.43774 -306.43774 -0.14412246 -0.25290862 -0.010455391 -0.16900337 -306.43774 0 866500 -306.43774 -306.43774 -0.67322358 -0.57006555 -0.51664113 -0.93296406 -306.43774 0 866600 -306.43774 -306.43774 -0.0061514174 -0.049482677 0.053743014 -0.022714589 -306.43774 0 866700 -306.43774 -306.43774 -4.6579474e-05 -4.7601047e-05 -4.4284528e-05 -4.7852845e-05 -306.43774 0 866709 -306.43774 -306.43774 1.1471568e-05 4.9606132e-06 2.1286913e-05 8.167177e-06 -306.43774 0 Loop time of 0.526516 on 1 procs for 575 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.429216029 -306.437742888 -306.437742888 Force two-norm initial, final = 0.965917 1.62069e-07 Force max component initial, final = 0.88444 3.62443e-08 Final line search alpha, max atom move = 1 3.62443e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41869 | 0.41869 | 0.41869 | 0.0 | 79.52 Neigh | 0.050823 | 0.050823 | 0.050823 | 0.0 | 9.65 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 3.09 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.09 Other | | 0.04016 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 131 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866709 -306.49144 -306.49144 -366.74127 -165.59125 -165.01915 -769.61341 -306.49144 0 866800 -306.50031 -306.50031 7.8614706 -1.7909442 17.37135 8.0040062 -306.50031 0 866900 -306.50065 -306.50065 -9.6522606 -17.497516 -15.564553 4.1052877 -306.50065 0 867000 -306.50065 -306.50065 -0.55210294 -1.2010829 -0.01927761 -0.43594836 -306.50065 0 867100 -306.50065 -306.50065 -0.37969119 -0.34582293 -0.38132304 -0.41192759 -306.50065 0 867200 -306.50065 -306.50065 0.029662457 0.0021177974 -0.028395223 0.1152648 -306.50065 0 867300 -306.50065 -306.50065 5.6828651e-05 -0.00012476314 -0.00033583269 0.00063108178 -306.50065 0 867400 -306.50065 -306.50065 0.00092299838 0.0010077988 0.00066081762 0.0011003787 -306.50065 0 867500 -306.50065 -306.50065 -6.9047333e-07 -4.30925e-07 -3.1898228e-06 1.5493278e-06 -306.50065 0 867600 -306.50065 -306.50065 1.8517853e-07 2.0638251e-07 1.776512e-07 1.7150187e-07 -306.50065 0 867675 -306.50065 -306.50065 5.8915374e-10 -6.4705279e-09 4.2783138e-10 7.8101577e-09 -306.50065 0 Loop time of 0.864014 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.491437356 -306.500652883 -306.500652883 Force two-norm initial, final = 0.994763 1.2055e-11 Force max component initial, final = 0.910572 9.24229e-12 Final line search alpha, max atom move = 1 9.24229e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73016 | 0.73016 | 0.73016 | 0.0 | 84.51 Neigh | 0.036155 | 0.036155 | 0.036155 | 0.0 | 4.18 Comm | 0.024704 | 0.024704 | 0.024704 | 0.0 | 2.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.10 Other | | 0.072 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 867675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867675 -306.56245 -306.56245 -359.75883 -156.40355 -161.64376 -761.22917 -306.56245 0 867700 -306.57033 -306.57033 8.9705539 0.38877293 -2.4899261 29.012815 -306.57033 0 867800 -306.57141 -306.57141 -5.2589375 -0.27656926 -4.5641612 -10.936082 -306.57141 0 867900 -306.57145 -306.57145 -1.0122519 6.9092223 -10.18489 0.23891156 -306.57145 0 868000 -306.57145 -306.57145 0.6213286 0.19477736 0.68714804 0.98206039 -306.57145 0 868100 -306.57145 -306.57145 0.10420344 0.36630304 -0.076079867 0.022387151 -306.57145 0 868200 -306.57145 -306.57145 0.19911739 0.26530281 0.010142104 0.32190725 -306.57145 0 868300 -306.57145 -306.57145 0.11097716 0.015649045 0.16154486 0.15573758 -306.57145 0 868400 -306.57145 -306.57145 0.0033956123 0.042024522 0.01112956 -0.042967246 -306.57145 0 868500 -306.57145 -306.57145 -0.00051925181 -0.0028574131 -0.00063400465 0.0019336623 -306.57145 0 868600 -306.57145 -306.57145 -8.8354003e-05 -8.188599e-05 -9.7242981e-05 -8.5933039e-05 -306.57145 0 868700 -306.57145 -306.57145 -1.0535118e-05 -6.7799887e-06 -1.1450382e-05 -1.3374983e-05 -306.57145 0 868800 -306.57145 -306.57145 -1.2149307e-07 -1.1103622e-07 -1.3916628e-07 -1.1427671e-07 -306.57145 0 868875 -306.57145 -306.57145 2.164409e-09 2.9184116e-09 1.2792083e-09 2.295607e-09 -306.57145 0 Loop time of 1.09494 on 1 procs for 1200 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.562453824 -306.571452425 -306.571452425 Force two-norm initial, final = 0.982397 7.44092e-12 Force max component initial, final = 0.900135 3.44854e-12 Final line search alpha, max atom move = 1 3.44854e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90968 | 0.90968 | 0.90968 | 0.0 | 83.08 Neigh | 0.061005 | 0.061005 | 0.061005 | 0.0 | 5.57 Comm | 0.033228 | 0.033228 | 0.033228 | 0.0 | 3.03 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.09 Other | | 0.08977 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868875 -306.63552 -306.63552 -331.22873 -142.37563 -146.25616 -705.0544 -306.63552 0 868900 -306.64235 -306.64235 -189.37764 -121.91649 -84.779282 -361.43714 -306.64235 0 869000 -306.64308 -306.64308 -0.76380698 -0.99521457 -1.329479 0.03327264 -306.64308 0 869100 -306.64309 -306.64309 -1.1408507 -1.1422849 -1.048287 -1.2319802 -306.64309 0 869200 -306.64309 -306.64309 0.00054316693 -0.0092696644 0.0025494772 0.0083496881 -306.64309 0 869268 -306.64309 -306.64309 0.00033372651 0.00017910067 0.0083575995 -0.0075355206 -306.64309 0 Loop time of 0.373922 on 1 procs for 393 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 = -306.635519218 -306.643093392 -306.643093392 Force two-norm initial, final = 0.908448 1.34325e-05 Force max component initial, final = 0.833264 9.87211e-06 Final line search alpha, max atom move = 1 9.87211e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29808 | 0.29808 | 0.29808 | 0.0 | 79.72 Neigh | 0.034347 | 0.034347 | 0.034347 | 0.0 | 9.19 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 3.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.09 Other | | 0.02932 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869268 -306.70122 -306.70122 -276.92208 -125.15804 -116.18507 -589.42313 -306.70122 0 869300 -306.70597 -306.70597 2.459554 -3.6254772 54.936563 -43.932423 -306.70597 0 869400 -306.70634 -306.70634 2.7028504 1.7323707 3.5531251 2.8230555 -306.70634 0 869500 -306.70637 -306.70637 -0.058564716 -1.5270631 0.56989901 0.78146996 -306.70637 0 869600 -306.70637 -306.70637 0.11563794 0.18803141 0.13930817 0.019574228 -306.70637 0 869700 -306.70637 -306.70637 0.025017098 0.028380911 0.022219375 0.024451009 -306.70637 0 869732 -306.70637 -306.70637 0.0076251657 0.0086290534 0.0070912279 0.0071552158 -306.70637 0 Loop time of 0.457457 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.701224567 -306.706370491 -306.706370491 Force two-norm initial, final = 0.759262 1.56856e-05 Force max component initial, final = 0.696281 1.0188e-05 Final line search alpha, max atom move = 1 1.0188e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36277 | 0.36277 | 0.36277 | 0.0 | 79.30 Neigh | 0.043111 | 0.043111 | 0.043111 | 0.0 | 9.42 Comm | 0.014396 | 0.014396 | 0.014396 | 0.0 | 3.15 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.09 Other | | 0.03668 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 869732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869732 -306.74983 -306.74983 -198.21866 -104.2434 -73.166647 -417.24594 -306.74983 0 869800 -306.7523 -306.7523 -2.0777296 -3.3772339 -1.0672825 -1.7886722 -306.7523 0 869900 -306.75235 -306.75235 0.41620297 0.49497971 0.079813711 0.6738155 -306.75235 0 870000 -306.75235 -306.75235 0.84193542 0.77729235 1.0230492 0.72546469 -306.75235 0 870100 -306.75235 -306.75235 -9.429331e-05 -0.011369046 -0.00089331325 0.01197948 -306.75235 0 870200 -306.75235 -306.75235 -1.5279392e-06 7.3056734e-05 1.677837e-05 -9.4418921e-05 -306.75235 0 870300 -306.75235 -306.75235 5.1192998e-06 3.7262616e-06 4.6180965e-06 7.0135414e-06 -306.75235 0 870400 -306.75235 -306.75235 -4.7054375e-09 1.8525069e-08 -1.1124202e-08 -2.151718e-08 -306.75235 0 870404 -306.75235 -306.75235 -2.2111048e-08 -3.6658765e-08 -3.2605079e-09 -2.6413871e-08 -306.75235 0 Loop time of 0.600299 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.749827101 -306.752347683 -306.752347683 Force two-norm initial, final = 0.53956 5.38233e-11 Force max component initial, final = 0.492707 4.32738e-11 Final line search alpha, max atom move = 1 4.32738e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50846 | 0.50846 | 0.50846 | 0.0 | 84.70 Neigh | 0.023795 | 0.023795 | 0.023795 | 0.0 | 3.96 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 2.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.10 Other | | 0.0503 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870404 -306.77476 -306.77476 -105.41278 -78.170216 -26.564742 -211.50339 -306.77476 0 870500 -306.77542 -306.77542 1.364362 0.38184511 2.8481907 0.86305007 -306.77542 0 870600 -306.77542 -306.77542 0.48075675 0.48231897 0.81156389 0.14838739 -306.77542 0 870700 -306.77542 -306.77542 0.58899526 -0.044232071 0.53265906 1.2785588 -306.77542 0 870800 -306.77542 -306.77542 0.025484434 0.072817611 -0.010113048 0.013748738 -306.77542 0 870900 -306.77542 -306.77542 0.0792229 0.085026914 0.071547131 0.081094654 -306.77542 0 871000 -306.77542 -306.77542 0.0013324665 0.0016409002 0.00089736937 0.0014591299 -306.77542 0 871100 -306.77542 -306.77542 4.0134474e-06 2.0927292e-06 -1.8406891e-05 2.8354504e-05 -306.77542 0 871200 -306.77542 -306.77542 6.5533208e-10 1.0138324e-08 -1.6007917e-08 7.8355892e-09 -306.77542 0 871256 -306.77542 -306.77542 1.0441772e-07 1.7749976e-07 3.5248738e-08 1.0050465e-07 -306.77542 0 Loop time of 0.699982 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.774759365 -306.775420327 -306.775420327 Force two-norm initial, final = 0.280618 2.49548e-10 Force max component initial, final = 0.249691 2.0952e-10 Final line search alpha, max atom move = 1 2.0952e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61002 | 0.61002 | 0.61002 | 0.0 | 87.15 Neigh | 0.011447 | 0.011447 | 0.011447 | 0.0 | 1.64 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 2.75 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.11 Other | | 0.0584 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 871256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871256 -306.77507 -306.77507 -7.071676 -33.490007 13.507616 -1.2326374 -306.77507 0 871300 -306.77511 -306.77511 1.0408845 0.70068012 1.5516946 0.87027887 -306.77511 0 871400 -306.77511 -306.77511 0.23998688 0.090595719 0.21507847 0.41428645 -306.77511 0 871500 -306.77511 -306.77511 0.40477257 0.29382033 0.32704128 0.5934561 -306.77511 0 871600 -306.77511 -306.77511 0.32180734 0.23258008 0.14118326 0.59165868 -306.77511 0 871700 -306.77511 -306.77511 -0.049446664 -0.052612826 -0.057310258 -0.038416906 -306.77511 0 871800 -306.77511 -306.77511 0.11153645 0.091207216 0.11529292 0.12810923 -306.77511 0 871900 -306.77511 -306.77511 -2.5568535e-05 6.5632363e-05 -1.9277137e-05 -0.00012306083 -306.77511 0 872000 -306.77511 -306.77511 1.2798509e-08 -7.632692e-08 -2.978614e-08 1.4450859e-07 -306.77511 0 872100 -306.77511 -306.77511 -2.4131435e-08 -3.4248585e-08 1.4507155e-08 -5.2652877e-08 -306.77511 0 872148 -306.77511 -306.77511 1.1644868e-08 1.0836456e-08 1.0608616e-08 1.348953e-08 -306.77511 0 Loop time of 0.757407 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.775067487 -306.775110595 -306.775110595 Force two-norm initial, final = 0.0476509 2.43036e-11 Force max component initial, final = 0.0395315 1.59227e-11 Final line search alpha, max atom move = 1 1.59227e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66836 | 0.66836 | 0.66836 | 0.0 | 88.24 Neigh | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 0.32 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 2.66 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.06553 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 872148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872148 -306.75455 -306.75455 106.49183 77.749142 42.895919 198.83044 -306.75455 0 872200 -306.75505 -306.75505 5.2638816 15.888787 -2.4240203 2.3268786 -306.75505 0 872300 -306.75507 -306.75507 -0.64601643 -0.58790787 -0.6025793 -0.74756213 -306.75507 0 872400 -306.75507 -306.75507 -0.013970969 -0.010978711 -0.0035970376 -0.027337158 -306.75507 0 872500 -306.75507 -306.75507 -0.00095475399 0.0018629235 -0.0045024376 -0.00022474781 -306.75507 0 872527 -306.75507 -306.75507 0.0019901209 0.0019438216 0.0020845309 0.0019420101 -306.75507 0 Loop time of 0.327248 on 1 procs for 379 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.754547508 -306.755070469 -306.755070469 Force two-norm initial, final = 0.267661 4.15194e-06 Force max component initial, final = 0.234696 2.46103e-06 Final line search alpha, max atom move = 1 2.46103e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27366 | 0.27366 | 0.27366 | 0.0 | 83.62 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 5.35 Comm | 0.009418 | 0.009418 | 0.009418 | 0.0 | 2.88 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.10 Other | | 0.02629 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 872527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872527 -306.71913 -306.71913 213.96264 222.84718 58.931728 360.10903 -306.71913 0 872600 -306.7206 -306.7206 -22.076739 -56.908152 8.6325667 -17.954633 -306.7206 0 872700 -306.72067 -306.72067 -4.964913 -5.5937438 -4.7952912 -4.505704 -306.72067 0 872800 -306.72067 -306.72067 -0.65036318 -1.045368 -0.69930298 -0.20641852 -306.72067 0 872900 -306.72067 -306.72067 0.051922195 0.052756322 0.05329477 0.049715493 -306.72067 0 873000 -306.72067 -306.72067 -8.3387101e-06 2.5265335e-06 -2.4838428e-05 -2.7042363e-06 -306.72067 0 873100 -306.72067 -306.72067 -3.2320732e-10 -4.0590532e-09 5.6697796e-09 -2.5803484e-09 -306.72067 0 873115 -306.72067 -306.72067 -2.4933769e-08 -8.9718576e-09 -3.1551218e-08 -3.4278232e-08 -306.72067 0 Loop time of 0.538047 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.71912775 -306.720671465 -306.720671465 Force two-norm initial, final = 0.520478 5.75448e-11 Force max component initial, final = 0.425122 4.0465e-11 Final line search alpha, max atom move = 1 4.0465e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45772 | 0.45772 | 0.45772 | 0.0 | 85.07 Neigh | 0.018918 | 0.018918 | 0.018918 | 0.0 | 3.52 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 2.82 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.0456 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 873115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873115 -306.67551 -306.67551 281.43256 328.1172 63.021959 453.15852 -306.67551 0 873200 -306.67785 -306.67785 1.6261494 2.6296644 0.59116012 1.6576236 -306.67785 0 873300 -306.67788 -306.67788 0.013789595 0.070735174 -0.032283048 0.0029166608 -306.67788 0 873400 -306.67788 -306.67788 -0.32873669 -0.35152018 -0.29104066 -0.34364922 -306.67788 0 873500 -306.67788 -306.67788 -1.8132579e-05 -0.0014374693 -0.0010860037 0.0024690752 -306.67788 0 873587 -306.67788 -306.67788 6.0045809e-06 1.2014113e-05 2.3031852e-05 -1.7032222e-05 -306.67788 0 Loop time of 0.418182 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 = -306.675513742 -306.677877714 -306.677877714 Force two-norm initial, final = 0.682579 1.85657e-07 Force max component initial, final = 0.535107 3.74502e-08 Final line search alpha, max atom move = 1 3.74502e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34183 | 0.34183 | 0.34183 | 0.0 | 81.74 Neigh | 0.03036 | 0.03036 | 0.03036 | 0.0 | 7.26 Comm | 0.012413 | 0.012413 | 0.012413 | 0.0 | 2.97 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.09 Other | | 0.03311 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873587 -306.62964 -306.62964 302.04154 369.59106 58.548138 477.98544 -306.62964 0 873600 -306.63164 -306.63164 17.004609 20.380777 19.49819 11.134861 -306.63164 0 873700 -306.63221 -306.63221 -0.65636978 -0.24349522 0.38453373 -2.1101479 -306.63221 0 873800 -306.63222 -306.63222 0.12164999 0.1468861 0.13834808 0.079715794 -306.63222 0 873900 -306.63222 -306.63222 -0.017828419 0.048095375 0.053143877 -0.15472451 -306.63222 0 873969 -306.63222 -306.63222 0.00045813093 0.002021474 0.0055310502 -0.0061781314 -306.63222 0 Loop time of 0.357979 on 1 procs for 382 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.629635156 -306.632216265 -306.632216265 Force two-norm initial, final = 0.734135 1.01299e-05 Force max component initial, final = 0.564614 7.29794e-06 Final line search alpha, max atom move = 1 7.29794e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28922 | 0.28922 | 0.28922 | 0.0 | 80.79 Neigh | 0.02902 | 0.02902 | 0.02902 | 0.0 | 8.11 Comm | 0.010938 | 0.010938 | 0.010938 | 0.0 | 3.06 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.09 Other | | 0.02841 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 873969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873969 -306.58581 -306.58581 285.31714 351.8569 49.430901 454.66362 -306.58581 0 874000 -306.58779 -306.58779 -44.268887 17.972564 -56.044153 -94.735072 -306.58779 0 874100 -306.58806 -306.58806 5.4713358 5.4771117 4.1412386 6.795657 -306.58806 0 874200 -306.58806 -306.58806 0.0035635232 -0.01189677 -0.034379616 0.056966955 -306.58806 0 874300 -306.58806 -306.58806 -0.10106444 -0.12686311 -0.12890535 -0.047424848 -306.58806 0 874400 -306.58806 -306.58806 0.00013288607 0.00020481412 5.9441292e-05 0.0001344028 -306.58806 0 874500 -306.58806 -306.58806 7.1551809e-07 -8.9852809e-06 -7.1418872e-06 1.8273722e-05 -306.58806 0 874600 -306.58806 -306.58806 1.3096536e-06 1.1962021e-06 7.8273919e-07 1.9500195e-06 -306.58806 0 874700 -306.58806 -306.58806 -1.996903e-07 -2.0851068e-07 -1.9991437e-07 -1.9064587e-07 -306.58806 0 874747 -306.58806 -306.58806 -6.9547047e-08 -8.8033115e-08 -5.5629692e-08 -6.4978334e-08 -306.58806 0 Loop time of 0.706406 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.585807624 -306.588062446 -306.588062446 Force two-norm initial, final = 0.696205 1.45703e-10 Force max component initial, final = 0.537267 1.04033e-10 Final line search alpha, max atom move = 1 1.04033e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59625 | 0.59625 | 0.59625 | 0.0 | 84.41 Neigh | 0.031073 | 0.031073 | 0.031073 | 0.0 | 4.40 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 2.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.05811 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 874747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874747 -306.54697 -306.54697 243.38311 287.84682 37.620149 404.68236 -306.54697 0 874800 -306.54854 -306.54854 -10.586729 -15.126002 -8.310176 -8.3240108 -306.54854 0 874900 -306.54862 -306.54862 -0.19580349 2.394119 -2.0985364 -0.88299309 -306.54862 0 875000 -306.54862 -306.54862 -1.0188158 -0.8160871 -1.1702544 -1.0701059 -306.54862 0 875100 -306.54862 -306.54862 0.64944996 0.56041199 1.1884578 0.19948013 -306.54862 0 875200 -306.54862 -306.54862 0.088665985 0.11155807 0.071449792 0.082990088 -306.54862 0 875274 -306.54862 -306.54862 -0.0013350032 -0.0017008279 -0.0014668627 -0.00083731911 -306.54862 0 Loop time of 0.489712 on 1 procs for 527 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 = -306.546970323 -306.548617757 -306.548617757 Force two-norm initial, final = 0.599062 2.96086e-06 Force max component initial, final = 0.478383 2.01075e-06 Final line search alpha, max atom move = 1 2.01075e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4097 | 0.4097 | 0.4097 | 0.0 | 83.66 Neigh | 0.025229 | 0.025229 | 0.025229 | 0.0 | 5.15 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 2.87 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.04013 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 875274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875274 -306.51514 -306.51514 185.10808 190.35438 24.336999 340.63286 -306.51514 0 875300 -306.51591 -306.51591 -74.811493 -75.251069 -74.463881 -74.719527 -306.51591 0 875400 -306.51613 -306.51613 -5.7736494 -2.65676 -7.3121097 -7.3520786 -306.51613 0 875500 -306.51614 -306.51614 0.16451957 0.26294673 -0.064232989 0.29484498 -306.51614 0 875600 -306.51614 -306.51614 0.10963906 0.018971015 0.36219937 -0.052253217 -306.51614 0 875700 -306.51614 -306.51614 -0.2466891 -0.30508391 -0.16672173 -0.26826167 -306.51614 0 875777 -306.51614 -306.51614 -0.0061099145 -0.0063663459 -0.0084493704 -0.0035140273 -306.51614 0 Loop time of 0.467936 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.515137896 -306.516137711 -306.516137711 Force two-norm initial, final = 0.468254 1.36888e-05 Force max component initial, final = 0.402805 9.99648e-06 Final line search alpha, max atom move = 1 9.99648e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38693 | 0.38693 | 0.38693 | 0.0 | 82.69 Neigh | 0.028889 | 0.028889 | 0.028889 | 0.0 | 6.17 Comm | 0.013706 | 0.013706 | 0.013706 | 0.0 | 2.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.03788 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 875777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875777 -306.49153 -306.49153 111.89411 65.860012 10.531606 259.29072 -306.49153 0 875800 -306.49185 -306.49185 0.14537984 -5.9243537 -7.2131816 13.573675 -306.49185 0 875900 -306.49199 -306.49199 -3.0534637 -2.5585398 -4.3011 -2.3007513 -306.49199 0 876000 -306.49199 -306.49199 -0.18803792 -0.28304055 0.10081836 -0.38189157 -306.49199 0 876100 -306.49199 -306.49199 -0.14571885 -0.17954494 -0.28872394 0.031112329 -306.49199 0 876200 -306.49199 -306.49199 0.070911659 0.050120632 0.076189257 0.086425087 -306.49199 0 876300 -306.49199 -306.49199 0.015388632 0.023975156 0.01171387 0.01047687 -306.49199 0 876323 -306.49199 -306.49199 -0.0052273813 -0.0095333649 0.0016360418 -0.0077848206 -306.49199 0 Loop time of 0.487504 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.491531639 -306.491985565 -306.491985565 Force two-norm initial, final = 0.318934 1.48407e-05 Force max component initial, final = 0.306702 1.12786e-05 Final line search alpha, max atom move = 1 1.12786e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4123 | 0.4123 | 0.4123 | 0.0 | 84.57 Neigh | 0.0204 | 0.0204 | 0.0204 | 0.0 | 4.18 Comm | 0.013843 | 0.013843 | 0.013843 | 0.0 | 2.84 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.10 Other | | 0.04038 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 51 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 : 876323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876323 -306.47637 -306.47637 21.619527 -81.612003 -2.9017868 149.37237 -306.47637 0 876400 -306.47651 -306.47651 2.3657275 3.3164383 2.4652568 1.3154873 -306.47651 0 876500 -306.47652 -306.47652 -0.16923486 -0.57840673 0.60499475 -0.53429259 -306.47652 0 876600 -306.47652 -306.47652 -0.44450365 0.0074654188 -1.2052228 -0.13575361 -306.47652 0 876700 -306.47652 -306.47652 0.36441551 0.27542105 0.34821197 0.46961351 -306.47652 0 876800 -306.47652 -306.47652 0.0043540983 -0.0082940224 0.0091475155 0.012208802 -306.47652 0 876900 -306.47652 -306.47652 0.0017482064 0.0044525618 0.002112587 -0.0013205297 -306.47652 0 877000 -306.47652 -306.47652 0.00084774417 0.00075523061 0.00082388636 0.00096411555 -306.47652 0 877018 -306.47652 -306.47652 0.00027394048 0.00040648631 1.4639397e-05 0.00040069573 -306.47652 0 Loop time of 0.603498 on 1 procs for 695 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.476365263 -306.476520683 -306.476520683 Force two-norm initial, final = 0.203394 2.80626e-06 Force max component initial, final = 0.176718 6.08834e-07 Final line search alpha, max atom move = 1 6.08834e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52793 | 0.52793 | 0.52793 | 0.0 | 87.48 Neigh | 0.0071552 | 0.0071552 | 0.0071552 | 0.0 | 1.19 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 2.69 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.10 Other | | 0.05141 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 877018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877018 -306.46918 -306.46918 -74.46017 -228.5084 -15.418263 20.546156 -306.46918 0 877100 -306.46947 -306.46947 0.48276925 0.5238827 -0.84595231 1.7703774 -306.46947 0 877200 -306.46947 -306.46947 2.4057155 2.9664434 2.2243668 2.0263361 -306.46947 0 877300 -306.46947 -306.46947 -1.1608826 -0.15319906 -2.0126256 -1.3168233 -306.46947 0 877400 -306.46947 -306.46947 0.011673135 -0.15052785 0.38875396 -0.20320671 -306.46947 0 877500 -306.46947 -306.46947 0.00073330985 0.00017587272 0.00083212322 0.0011919336 -306.46947 0 877600 -306.46947 -306.46947 0.00011365723 0.00011938439 2.0787234e-05 0.00020080007 -306.46947 0 877700 -306.46947 -306.46947 4.1903741e-06 4.2711613e-06 4.768522e-06 3.5314391e-06 -306.46947 0 877800 -306.46947 -306.46947 -5.949483e-09 4.7186657e-08 4.1731026e-08 -1.0676613e-07 -306.46947 0 877900 -306.46947 -306.46947 5.7620481e-09 -6.9023071e-09 7.4247256e-09 1.6763726e-08 -306.46947 0 877920 -306.46947 -306.46947 9.412947e-09 9.5190776e-09 5.3252324e-09 1.3394531e-08 -306.46947 0 Loop time of 0.784431 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.469179979 -306.469472507 -306.469472507 Force two-norm initial, final = 0.278481 2.0506e-11 Force max component initial, final = 0.270354 1.58439e-11 Final line search alpha, max atom move = 1 1.58439e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68833 | 0.68833 | 0.68833 | 0.0 | 87.75 Neigh | 0.0066144 | 0.0066144 | 0.0066144 | 0.0 | 0.84 Comm | 0.020953 | 0.020953 | 0.020953 | 0.0 | 2.67 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.06758 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877920 -306.46965 -306.46965 -157.55382 -340.54795 -26.746965 -105.36654 -306.46965 0 878000 -306.47053 -306.47053 -0.86794527 -0.28569941 0.086835565 -2.404972 -306.47053 0 878100 -306.47054 -306.47054 0.32019955 2.3955011 -1.8884205 0.453518 -306.47054 0 878200 -306.47054 -306.47054 0.10663325 0.55130889 -0.22145403 -0.00995512 -306.47054 0 878300 -306.47054 -306.47054 -0.12090903 -0.13775383 -0.12523934 -0.099733909 -306.47054 0 878400 -306.47054 -306.47054 -0.011274522 0.014842041 0.073260128 -0.12192574 -306.47054 0 878500 -306.47054 -306.47054 9.7059127e-05 2.6972886e-06 8.3271798e-06 0.00028015291 -306.47054 0 878527 -306.47054 -306.47054 0.0025037735 0.0026620061 0.0028473288 0.0020019857 -306.47054 0 Loop time of 0.541416 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.469652262 -306.470538993 -306.470538993 Force two-norm initial, final = 0.432741 5.20918e-06 Force max component initial, final = 0.40286 3.36666e-06 Final line search alpha, max atom move = 1 3.36666e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46165 | 0.46165 | 0.46165 | 0.0 | 85.27 Neigh | 0.0188 | 0.0188 | 0.0188 | 0.0 | 3.47 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 2.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.0451 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 878527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878527 -306.47767 -306.47767 -214.48273 -393.85198 -36.831292 -212.76491 -306.47767 0 878600 -306.47931 -306.47931 -3.5967492 5.6265475 4.5056015 -20.922397 -306.47931 0 878700 -306.47936 -306.47936 1.0899543 0.019503449 1.1332685 2.1170909 -306.47936 0 878800 -306.47936 -306.47936 0.39610384 0.21181899 0.6359983 0.34049422 -306.47936 0 878900 -306.47936 -306.47936 -0.10592688 0.064659079 -0.24390671 -0.13853302 -306.47936 0 879000 -306.47936 -306.47936 0.06140819 -0.27830298 -0.20276334 0.66529089 -306.47936 0 879094 -306.47936 -306.47936 -0.0091419719 0.011088906 -0.044102308 0.0055874866 -306.47936 0 Loop time of 0.506507 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.477665806 -306.479363201 -306.479363201 Force two-norm initial, final = 0.543705 5.8328e-05 Force max component initial, final = 0.465784 5.21199e-05 Final line search alpha, max atom move = 1 5.21199e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42505 | 0.42505 | 0.42505 | 0.0 | 83.92 Neigh | 0.024273 | 0.024273 | 0.024273 | 0.0 | 4.79 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 2.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.04205 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 879094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879094 -306.49242 -306.49242 -234.59319 -375.11392 -45.602939 -283.06272 -306.49242 0 879100 -306.49365 -306.49365 132.05451 196.62413 40.75576 158.78364 -306.49365 0 879200 -306.49465 -306.49465 3.5456225 2.8253591 3.3895312 4.4219772 -306.49465 0 879300 -306.49467 -306.49467 -0.20613391 -0.57552672 -0.065905943 0.02303094 -306.49467 0 879400 -306.49467 -306.49467 -0.19203946 -0.14700952 -0.09342705 -0.33568181 -306.49467 0 879500 -306.49467 -306.49467 -0.070089773 -0.072016421 -0.07194723 -0.066305667 -306.49467 0 879600 -306.49467 -306.49467 -0.0024320211 -0.0026555565 -0.0021823647 -0.0024581422 -306.49467 0 879700 -306.49467 -306.49467 -8.9458796e-07 -1.2773698e-06 -1.8828145e-06 4.7642045e-07 -306.49467 0 879800 -306.49467 -306.49467 1.7704249e-07 1.4603035e-07 1.8478598e-07 2.0031112e-07 -306.49467 0 879900 -306.49467 -306.49467 4.4933293e-09 4.2357662e-09 3.2787785e-09 5.9654432e-09 -306.49467 0 879916 -306.49467 -306.49467 2.8389524e-08 1.6567227e-08 4.3854798e-08 2.4746546e-08 -306.49467 0 Loop time of 0.706513 on 1 procs for 822 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.492419369 -306.494673856 -306.494673856 Force two-norm initial, final = 0.572365 6.30414e-11 Force max component initial, final = 0.443437 5.18008e-11 Final line search alpha, max atom move = 1 5.18008e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60227 | 0.60227 | 0.60227 | 0.0 | 85.24 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 3.19 Comm | 0.020317 | 0.020317 | 0.020317 | 0.0 | 2.88 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.11 Other | | 0.06046 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 879916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879916 -306.51106 -306.51106 -209.58688 -283.73335 -51.913537 -293.11376 -306.51106 0 880000 -306.51298 -306.51298 -0.74401787 1.791974 -4.1639568 0.13992916 -306.51298 0 880100 -306.51312 -306.51312 -0.061688659 0.026121967 -0.094908191 -0.11627975 -306.51312 0 880200 -306.51312 -306.51312 -0.040955411 -0.07262786 -0.0073331505 -0.042905222 -306.51312 0 880300 -306.51312 -306.51312 -0.030768315 0.24696338 0.040246571 -0.3795149 -306.51312 0 880400 -306.51312 -306.51312 0.10248748 0.075130438 0.12391928 0.10841273 -306.51312 0 880475 -306.51312 -306.51312 -0.003210911 -0.008407009 0.0031143313 -0.0043400553 -306.51312 0 Loop time of 0.50181 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.511061909 -306.513118864 -306.513118864 Force two-norm initial, final = 0.500211 2.41297e-05 Force max component initial, final = 0.346333 9.93106e-06 Final line search alpha, max atom move = 1 9.93106e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41004 | 0.41004 | 0.41004 | 0.0 | 81.71 Neigh | 0.034268 | 0.034268 | 0.034268 | 0.0 | 6.83 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 3.04 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.10 Other | | 0.04167 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 880475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880475 -306.52782 -306.52782 -138.48688 -139.02027 -52.224341 -224.21602 -306.52782 0 880500 -306.52869 -306.52869 7.578253 -30.96212 69.393555 -15.696676 -306.52869 0 880600 -306.52891 -306.52891 15.814794 18.347085 0.68836275 28.408935 -306.52891 0 880700 -306.52892 -306.52892 0.39387191 -0.99504733 -0.015714658 2.1923777 -306.52892 0 880800 -306.52892 -306.52892 1.9360126 2.7956314 1.9023153 1.1100911 -306.52892 0 880900 -306.52892 -306.52892 -0.012923089 -0.16349024 0.13794274 -0.013221769 -306.52892 0 881000 -306.52892 -306.52892 0.00035761784 0.0033300984 -0.00082206711 -0.0014351778 -306.52892 0 881064 -306.52892 -306.52892 -6.5256809e-05 2.8974827e-05 0.00029470905 -0.00051945431 -306.52892 0 Loop time of 0.522112 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 = -306.527820708 -306.528917247 -306.528917247 Force two-norm initial, final = 0.329347 9.06646e-07 Force max component initial, final = 0.264807 6.13554e-07 Final line search alpha, max atom move = 1 6.13554e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43082 | 0.43082 | 0.43082 | 0.0 | 82.51 Neigh | 0.031745 | 0.031745 | 0.031745 | 0.0 | 6.08 Comm | 0.015564 | 0.015564 | 0.015564 | 0.0 | 2.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.04335 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 881064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881064 -306.53512 -306.53512 -37.84296 5.3038661 -40.727153 -78.105594 -306.53512 0 881100 -306.53526 -306.53526 -2.0544027 -12.501243 11.227123 -4.8890889 -306.53526 0 881200 -306.53528 -306.53528 0.056590745 -0.12815755 -0.003716355 0.30164614 -306.53528 0 881300 -306.53529 -306.53529 0.15546609 0.234159 0.12477643 0.10746282 -306.53529 0 881400 -306.53529 -306.53529 0.30166704 0.26393071 0.29989264 0.34117776 -306.53529 0 881500 -306.53529 -306.53529 0.00064892671 0.0015050687 0.0011421951 -0.00070048364 -306.53529 0 881532 -306.53529 -306.53529 0.0065140539 0.013496544 -0.0074237465 0.013469364 -306.53529 0 Loop time of 0.419673 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.535115102 -306.535287178 -306.535287178 Force two-norm initial, final = 0.109836 2.42958e-05 Force max component initial, final = 0.0922174 1.59325e-05 Final line search alpha, max atom move = 1 1.59325e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35683 | 0.35683 | 0.35683 | 0.0 | 85.03 Neigh | 0.013424 | 0.013424 | 0.013424 | 0.0 | 3.20 Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 2.90 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.10 Other | | 0.03676 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 881532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881532 -306.52652 -306.52652 66.947883 93.057465 -11.850066 119.63625 -306.52652 0 881600 -306.52684 -306.52684 -0.80994872 -1.4666945 -1.5010614 0.5379098 -306.52684 0 881700 -306.52686 -306.52686 -0.27650974 -0.3429695 -0.20649168 -0.28006803 -306.52686 0 881800 -306.52686 -306.52686 -0.066080221 -0.05729977 -0.045620408 -0.095320484 -306.52686 0 881900 -306.52686 -306.52686 -0.00035191773 -0.0022812868 -0.0031382356 0.0043637692 -306.52686 0 882000 -306.52686 -306.52686 0.00027999231 -0.0014507806 5.4091874e-06 0.0022853484 -306.52686 0 882100 -306.52686 -306.52686 4.0619927e-05 4.1848461e-05 0.00018188504 -0.00010187372 -306.52686 0 882200 -306.52686 -306.52686 2.1647281e-05 2.5021211e-05 2.4780129e-05 1.5140504e-05 -306.52686 0 882300 -306.52686 -306.52686 -1.8209533e-07 -5.1344513e-07 -2.2436768e-07 1.9152683e-07 -306.52686 0 882335 -306.52686 -306.52686 -8.2017205e-09 -1.202945e-08 -7.752195e-09 -4.823516e-09 -306.52686 0 Loop time of 0.658883 on 1 procs for 803 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.526519709 -306.526858141 -306.526858141 Force two-norm initial, final = 0.186255 2.59342e-11 Force max component initial, final = 0.141239 1.4203e-11 Final line search alpha, max atom move = 1 1.4203e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56894 | 0.56894 | 0.56894 | 0.0 | 86.35 Neigh | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.03 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 2.85 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.10 Other | | 0.05696 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882335 -306.50053 -306.50053 168.84752 142.1193 32.389596 332.03367 -306.50053 0 882400 -306.50256 -306.50256 4.1585455 -1.774498 -2.0017127 16.251847 -306.50256 0 882500 -306.50267 -306.50267 0.94022785 1.2521726 0.41463321 1.1538777 -306.50267 0 882600 -306.50268 -306.50268 0.87015059 -0.58154752 2.1803162 1.0116831 -306.50268 0 882700 -306.50268 -306.50268 0.29818314 1.2608397 -2.9396709 2.5733806 -306.50268 0 882800 -306.50268 -306.50268 -0.087162829 0.21505785 -0.22246727 -0.25407907 -306.50268 0 882900 -306.50268 -306.50268 -0.0048341856 0.017472521 0.018843927 -0.050819004 -306.50268 0 883000 -306.50268 -306.50268 0.015337192 0.017223035 0.017445019 0.01134352 -306.50268 0 883100 -306.50268 -306.50268 0.0055868742 0.0047945789 0.0069191543 0.0050468895 -306.50268 0 883200 -306.50268 -306.50268 3.0865467e-05 -0.00016322399 -0.0001193195 0.00037513989 -306.50268 0 883275 -306.50268 -306.50268 -8.649608e-05 -7.2781259e-05 -5.9696114e-05 -0.00012701087 -306.50268 0 Loop time of 0.845889 on 1 procs for 940 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.500525846 -306.502677948 -306.502677948 Force two-norm initial, final = 0.446761 1.87289e-07 Force max component initial, final = 0.392045 1.49936e-07 Final line search alpha, max atom move = 1 1.49936e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70537 | 0.70537 | 0.70537 | 0.0 | 83.39 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 4.85 Comm | 0.025725 | 0.025725 | 0.025725 | 0.0 | 3.04 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.11 Other | | 0.07268 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883275 -306.46247 -306.46247 254.05058 168.83335 84.495374 508.82301 -306.46247 0 883300 -306.46647 -306.46647 -42.454473 -34.820079 -48.09003 -44.453308 -306.46647 0 883400 -306.46751 -306.46751 -1.6249982 7.0992671 -3.9637343 -8.0105275 -306.46751 0 883500 -306.46755 -306.46755 -4.3478598 -1.7475826 -5.9497774 -5.3462194 -306.46755 0 883600 -306.46755 -306.46755 0.36146489 0.47723243 0.37755391 0.22960834 -306.46755 0 883700 -306.46755 -306.46755 0.016085572 0.11769504 -0.035770829 -0.033667494 -306.46755 0 883800 -306.46755 -306.46755 2.2420176e-05 -0.00027786891 -9.579342e-07 0.00034608737 -306.46755 0 883870 -306.46755 -306.46755 -5.5943583e-06 -4.1092189e-05 -6.9289767e-06 3.1238091e-05 -306.46755 0 Loop time of 0.543507 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.462470293 -306.467554029 -306.467554029 Force two-norm initial, final = 0.671212 8.97938e-08 Force max component initial, final = 0.601016 4.85744e-08 Final line search alpha, max atom move = 1 4.85744e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44042 | 0.44042 | 0.44042 | 0.0 | 81.03 Neigh | 0.040228 | 0.040228 | 0.040228 | 0.0 | 7.40 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 3.14 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.10 Other | | 0.04513 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 883870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883870 -306.42175 -306.42175 302.89315 175.32276 129.38328 603.97342 -306.42175 0 883900 -306.42796 -306.42796 -176.82519 -239.3411 -113.89016 -177.24432 -306.42796 0 884000 -306.42921 -306.42921 -3.577861 13.699126 -15.475662 -8.9570469 -306.42921 0 884100 -306.42925 -306.42925 -3.1059319 -4.5154039 -1.0985206 -3.7038714 -306.42925 0 884200 -306.42925 -306.42925 -0.93182082 -0.88653433 -0.74316046 -1.1657677 -306.42925 0 884300 -306.42925 -306.42925 0.087179368 -0.077377712 0.14101859 0.19789722 -306.42925 0 884400 -306.42925 -306.42925 0.012332738 0.023966385 0.0077655685 0.0052662606 -306.42925 0 884500 -306.42925 -306.42925 -0.00029139048 -0.00078069873 0.00025995503 -0.00035342775 -306.42925 0 884600 -306.42925 -306.42925 1.5117794e-05 1.5400908e-05 1.5150764e-05 1.4801709e-05 -306.42925 0 884700 -306.42925 -306.42925 -5.4032872e-08 -2.4405164e-07 2.0199697e-07 -1.2004395e-07 -306.42925 0 884800 -306.42925 -306.42925 -1.1694402e-09 -2.1601165e-09 -1.8608519e-09 5.1264777e-10 -306.42925 0 884805 -306.42925 -306.42925 9.9169419e-10 -8.9482874e-09 6.4666206e-10 1.1276708e-08 -306.42925 0 Loop time of 0.829165 on 1 procs for 935 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.421754228 -306.429254956 -306.429254956 Force two-norm initial, final = 0.798267 1.93494e-11 Force max component initial, final = 0.713823 1.33242e-11 Final line search alpha, max atom move = 1 1.33242e-11 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68728 | 0.68728 | 0.68728 | 0.0 | 82.89 Neigh | 0.044744 | 0.044744 | 0.044744 | 0.0 | 5.40 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 3.08 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.10 Other | | 0.07053 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884805 -306.38597 -306.38597 309.6662 165.75946 157.0863 606.15282 -306.38597 0 884900 -306.39384 -306.39384 2.7622234 -88.103305 63.229801 33.160175 -306.39384 0 885000 -306.39412 -306.39412 1.4756388 0.85927089 2.5709267 0.99671886 -306.39412 0 885100 -306.39412 -306.39412 0.9600154 0.90695562 -0.027844978 2.0009356 -306.39412 0 885200 -306.39412 -306.39412 -0.44559421 -1.162768 -0.16479908 -0.0092155881 -306.39412 0 885300 -306.39412 -306.39412 -0.32911292 -0.33394718 -0.36101637 -0.29237522 -306.39412 0 885400 -306.39412 -306.39412 -0.11262203 -0.21955987 0.097595708 -0.21590192 -306.39412 0 885500 -306.39412 -306.39412 -0.032739674 -0.046608944 -0.0195378 -0.032072278 -306.39412 0 885537 -306.39412 -306.39412 0.064390312 0.093405907 0.026156307 0.073608721 -306.39412 0 Loop time of 0.633983 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 = -306.385971587 -306.394120456 -306.394120456 Force two-norm initial, final = 0.811833 0.00016762 Force max component initial, final = 0.716895 0.000110568 Final line search alpha, max atom move = 1 0.000110568 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53696 | 0.53696 | 0.53696 | 0.0 | 84.70 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 3.54 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 3.02 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.11 Other | | 0.05461 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 885537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885537 -306.35774 -306.35774 285.18573 145.09466 165.63047 544.83207 -306.35774 0 885600 -306.36488 -306.36488 -7.6061281 -10.194224 -8.2593453 -4.3648152 -306.36488 0 885700 -306.36504 -306.36504 -2.5094981 -3.5950533 -4.1785534 0.24511246 -306.36504 0 885800 -306.36505 -306.36505 -1.3335004 -1.0614648 -0.91833737 -2.0206989 -306.36505 0 885900 -306.36505 -306.36505 -0.20470674 -0.076758385 -0.17258149 -0.36478035 -306.36505 0 886000 -306.36505 -306.36505 1.4347197 1.3378311 1.3972432 1.5690848 -306.36505 0 886100 -306.36505 -306.36505 0.00016161449 0.003536153 -0.00050656262 -0.0025447469 -306.36505 0 886200 -306.36505 -306.36505 0.00011467475 -0.00016393149 0.00018401192 0.00032394383 -306.36505 0 886258 -306.36505 -306.36505 -5.4732699e-06 -2.2607116e-06 -1.9787033e-05 5.6279352e-06 -306.36505 0 Loop time of 0.634996 on 1 procs for 721 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.35773933 -306.36505095 -306.36505095 Force two-norm initial, final = 0.74503 4.05612e-08 Force max component initial, final = 0.644811 2.34298e-08 Final line search alpha, max atom move = 1 2.34298e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52381 | 0.52381 | 0.52381 | 0.0 | 82.49 Neigh | 0.038037 | 0.038037 | 0.038037 | 0.0 | 5.99 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 3.02 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.0532 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 886258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886258 -306.33647 -306.33647 246.59065 118.7304 157.93531 463.10623 -306.33647 0 886300 -306.34209 -306.34209 1.5474101 9.0950316 -5.2139846 0.76118313 -306.34209 0 886400 -306.34241 -306.34241 -3.2234312 -5.2403344 -1.742603 -2.6873562 -306.34241 0 886500 -306.34242 -306.34242 -1.2620861 -1.5815774 -1.0037521 -1.2009288 -306.34242 0 886600 -306.34242 -306.34242 -0.63336272 -0.56624002 -1.1316619 -0.20218622 -306.34242 0 886700 -306.34242 -306.34242 -0.086808579 -0.080017124 -0.097505237 -0.082903377 -306.34242 0 886800 -306.34242 -306.34242 -0.17271434 -0.16346002 -0.21166509 -0.14301791 -306.34242 0 886900 -306.34242 -306.34242 -0.096082976 -0.10579139 -0.098012163 -0.084445372 -306.34242 0 887000 -306.34242 -306.34242 0.0015558609 0.0018526922 0.0025087334 0.00030615705 -306.34242 0 887024 -306.34242 -306.34242 0.0030848825 0.0033673979 -0.010690557 0.016577807 -306.34242 0 Loop time of 0.652887 on 1 procs for 766 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 = -306.336473179 -306.342417603 -306.342417603 Force two-norm initial, final = 0.647423 2.40121e-05 Force max component initial, final = 0.548417 1.96322e-05 Final line search alpha, max atom move = 1 1.96322e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54808 | 0.54808 | 0.54808 | 0.0 | 83.95 Neigh | 0.02944 | 0.02944 | 0.02944 | 0.0 | 4.51 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 2.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.10 Other | | 0.0553 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887024 -306.32094 -306.32094 209.69968 97.481634 138.25974 393.35765 -306.32094 0 887100 -306.32552 -306.32552 6.5352963 8.3902554 5.3902256 5.825408 -306.32552 0 887200 -306.32559 -306.32559 0.070122805 0.077776048 0.067239384 0.065352984 -306.32559 0 887300 -306.32559 -306.32559 0.41412918 1.0941546 0.56120056 -0.4129676 -306.32559 0 887400 -306.32559 -306.32559 0.54176846 0.23667956 0.78504703 0.6035788 -306.32559 0 887500 -306.32559 -306.32559 -0.0020143726 -0.0027248956 -0.0016360121 -0.0016822101 -306.32559 0 887577 -306.32559 -306.32559 -2.5448136e-05 -6.2983865e-06 9.1123814e-05 -0.00016116984 -306.32559 0 Loop time of 0.470915 on 1 procs for 553 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320937968 -306.325589009 -306.325589009 Force two-norm initial, final = 0.557438 2.51658e-07 Force max component initial, final = 0.466052 1.90966e-07 Final line search alpha, max atom move = 1 1.90966e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38803 | 0.38803 | 0.38803 | 0.0 | 82.40 Neigh | 0.029812 | 0.029812 | 0.029812 | 0.0 | 6.33 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 3.02 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.03828 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 77 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 : 887577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887577 -306.31003 -306.31003 188.93494 103.57627 110.47611 352.75244 -306.31003 0 887600 -306.31335 -306.31335 21.335684 -1.9707545 45.368232 20.609575 -306.31335 0 887700 -306.31368 -306.31368 0.70716061 0.59682317 0.66259019 0.86206847 -306.31368 0 887800 -306.31368 -306.31368 0.36467432 0.28486154 0.13282879 0.67633264 -306.31368 0 887900 -306.31368 -306.31368 -0.12852804 -0.038015708 -0.27606053 -0.071507879 -306.31368 0 888000 -306.31369 -306.31369 0.0064027416 -0.064147127 0.014436852 0.0689185 -306.31369 0 888100 -306.31369 -306.31369 -0.0021789906 -0.00089909375 0.010167677 -0.015805555 -306.31369 0 888200 -306.31369 -306.31369 -4.9969476e-06 -6.4170897e-06 -5.6606797e-05 4.8033044e-05 -306.31369 0 888300 -306.31369 -306.31369 -9.9230452e-08 -2.1717171e-06 -2.0930028e-06 3.9670286e-06 -306.31369 0 888400 -306.31369 -306.31369 2.8116762e-08 2.8758338e-08 3.8589062e-08 1.7002884e-08 -306.31369 0 888440 -306.31369 -306.31369 1.0582973e-08 -6.0786417e-09 2.5492635e-08 1.2334925e-08 -306.31369 0 Loop time of 0.747249 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 = -306.310030016 -306.313685063 -306.313685063 Force two-norm initial, final = 0.500303 3.56025e-11 Force max component initial, final = 0.418118 3.02254e-11 Final line search alpha, max atom move = 1 3.02254e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62331 | 0.62331 | 0.62331 | 0.0 | 83.41 Neigh | 0.037622 | 0.037622 | 0.037622 | 0.0 | 5.03 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 2.97 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.10 Other | | 0.06318 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 90 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888440 -306.31237 -306.31237 11.174987 9.6540165 -10.679468 34.550414 -306.31237 0 888500 -306.31238 -306.31238 -0.14956863 0.68962592 -2.3562046 1.2178728 -306.31238 0 888600 -306.31238 -306.31238 -0.040988794 -0.042571704 -0.035170214 -0.045224465 -306.31238 0 888700 -306.31238 -306.31238 -8.655075e-05 -8.6056496e-05 -5.7655053e-05 -0.0001159407 -306.31238 0 888800 -306.31238 -306.31238 -8.4390565e-07 -1.712743e-06 -1.9322254e-06 1.1132514e-06 -306.31238 0 888900 -306.31238 -306.31238 1.6213464e-08 6.2719202e-08 8.4159152e-09 -2.2494724e-08 -306.31238 0 888933 -306.31238 -306.31238 -9.6256353e-09 -1.6023262e-09 -5.4281193e-09 -2.184646e-08 -306.31238 0 Loop time of 0.40792 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312367466 -306.312380005 -306.312380005 Force two-norm initial, final = 0.0452523 6.33236e-11 Force max component initial, final = 0.0409678 2.59038e-11 Final line search alpha, max atom move = 1 2.59038e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35686 | 0.35686 | 0.35686 | 0.0 | 87.48 Neigh | 0.002769 | 0.002769 | 0.002769 | 0.0 | 0.68 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 2.82 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.12 Other | | 0.03621 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 888933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888933 -306.30178 -306.30178 182.01931 129.36666 79.501792 337.18948 -306.30178 0 889000 -306.30465 -306.30465 52.542984 37.45137 67.081299 53.096283 -306.30465 0 889100 -306.30469 -306.30469 -1.060802 -2.6664973 0.55292353 -1.0688321 -306.30469 0 889200 -306.30469 -306.30469 0.55438308 0.91765601 0.79376415 -0.048270928 -306.30469 0 889300 -306.30469 -306.30469 -0.0049071667 0.015091141 -0.014574096 -0.015238545 -306.30469 0 889371 -306.30469 -306.30469 -3.8104398e-06 -0.00083365394 3.8138142e-06 0.00081840881 -306.30469 0 Loop time of 0.378034 on 1 procs for 438 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.301780637 -306.304686615 -306.304686615 Force two-norm initial, final = 0.475575 8.59092e-06 Force max component initial, final = 0.399828 1.62004e-06 Final line search alpha, max atom move = 1 1.62004e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31435 | 0.31435 | 0.31435 | 0.0 | 83.15 Neigh | 0.020641 | 0.020641 | 0.020641 | 0.0 | 5.46 Comm | 0.011506 | 0.011506 | 0.011506 | 0.0 | 3.04 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.10 Other | | 0.03108 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 889371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889371 -306.29778 -306.29778 169.25213 142.09559 43.880079 321.78071 -306.29778 0 889400 -306.29982 -306.29982 -47.036491 -8.2436307 -44.161146 -88.704697 -306.29982 0 889500 -306.29997 -306.29997 2.8446267 -3.2193715 25.631033 -13.877781 -306.29997 0 889600 -306.29998 -306.29998 0.39174266 -0.74189525 0.80352869 1.1135946 -306.29998 0 889700 -306.29998 -306.29998 0.1608747 -0.2660618 0.35094969 0.39773621 -306.29998 0 889800 -306.29998 -306.29998 -0.13772209 -0.13352892 -0.17718266 -0.10245469 -306.29998 0 889900 -306.29998 -306.29998 -0.0055196582 -0.056350908 -0.026740141 0.066532075 -306.29998 0 890000 -306.29998 -306.29998 -4.0759821e-05 -0.002976184 -0.0020129756 0.0048668802 -306.29998 0 890100 -306.29998 -306.29998 2.5807872e-05 0.0043870692 -0.0051954344 0.00088578882 -306.29998 0 890200 -306.29998 -306.29998 -2.6799893e-08 -6.5643852e-08 -1.2206956e-06 1.2059398e-06 -306.29998 0 890255 -306.29998 -306.29998 5.9145736e-09 -8.3583986e-09 4.1215888e-11 2.6060903e-08 -306.29998 0 Loop time of 0.743628 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297776163 -306.299977685 -306.299977685 Force two-norm initial, final = 0.448977 4.74521e-11 Force max component initial, final = 0.381692 3.09147e-11 Final line search alpha, max atom move = 1 3.09147e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63318 | 0.63318 | 0.63318 | 0.0 | 85.15 Neigh | 0.02405 | 0.02405 | 0.02405 | 0.0 | 3.23 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 2.99 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.10 Other | | 0.06323 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 890255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890255 -306.2955 -306.2955 135.87861 124.84971 8.1725019 274.61362 -306.2955 0 890300 -306.2969 -306.2969 -3.3495273 -4.5487483 -4.6534157 -0.8464178 -306.2969 0 890400 -306.29695 -306.29695 0.15771552 0.08178938 0.25711453 0.13424264 -306.29695 0 890500 -306.29695 -306.29695 -0.041570702 0.01074954 0.1623486 -0.29781025 -306.29695 0 890600 -306.29695 -306.29695 -0.00067719436 -0.0010464437 -0.0011062844 0.00012114499 -306.29695 0 890700 -306.29695 -306.29695 -1.288858e-05 7.5692658e-05 -9.7848141e-05 -1.6510257e-05 -306.29695 0 890800 -306.29695 -306.29695 -1.2037546e-07 -8.6140609e-08 -1.4276736e-07 -1.3221842e-07 -306.29695 0 890816 -306.29695 -306.29695 -2.7168421e-08 -7.9245942e-09 -3.3104474e-08 -4.0476194e-08 -306.29695 0 Loop time of 0.488419 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295498428 -306.29695164 -306.29695164 Force two-norm initial, final = 0.380078 1.71699e-10 Force max component initial, final = 0.325847 4.80289e-11 Final line search alpha, max atom move = 1 4.80289e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4088 | 0.4088 | 0.4088 | 0.0 | 83.70 Neigh | 0.022855 | 0.022855 | 0.022855 | 0.0 | 4.68 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 3.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.11 Other | | 0.04133 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890816 -306.29339 -306.29339 92.620808 89.287919 -21.681405 210.25591 -306.29339 0 890900 -306.29422 -306.29422 8.5056164 16.078222 7.6585945 1.7800323 -306.29422 0 891000 -306.29422 -306.29422 -0.062558915 -0.077463992 -0.033603068 -0.076609684 -306.29422 0 891100 -306.29422 -306.29422 -0.0035138615 -0.0021312921 -0.096058732 0.087648439 -306.29422 0 891200 -306.29422 -306.29422 -0.0055067877 0.0012022925 -0.023399361 0.0056767054 -306.29422 0 891300 -306.29422 -306.29422 -2.6145057e-06 6.4428433e-05 -0.00045709569 0.00038482374 -306.29422 0 891400 -306.29422 -306.29422 -1.6139132e-08 9.3748637e-07 4.9099029e-07 -1.4768941e-06 -306.29422 0 891500 -306.29422 -306.29422 -3.9993025e-08 -1.8196995e-08 -3.6196865e-08 -6.5585215e-08 -306.29422 0 891600 -306.29422 -306.29422 4.0244823e-10 5.1051239e-09 -1.5493125e-09 -2.3484668e-09 -306.29422 0 891610 -306.29422 -306.29422 2.1720126e-09 -7.4005992e-09 1.7078024e-08 -3.161387e-09 -306.29422 0 Loop time of 0.658007 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293394781 -306.294223752 -306.294223752 Force two-norm initial, final = 0.289093 2.41668e-11 Force max component initial, final = 0.249545 2.02745e-11 Final line search alpha, max atom move = 1 2.02745e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56547 | 0.56547 | 0.56547 | 0.0 | 85.94 Neigh | 0.016659 | 0.016659 | 0.016659 | 0.0 | 2.53 Comm | 0.019284 | 0.019284 | 0.019284 | 0.0 | 2.93 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.11 Other | | 0.05573 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 891610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891610 -306.29078 -306.29078 56.578855 58.030564 -40.09759 151.80359 -306.29078 0 891700 -306.2912 -306.2912 21.358586 24.010787 26.842207 13.222765 -306.2912 0 891800 -306.2912 -306.2912 -0.46130899 -0.41519978 0.039913028 -1.0086402 -306.2912 0 891900 -306.2912 -306.2912 -0.15920519 -0.53790771 0.18587372 -0.12558158 -306.2912 0 892000 -306.2912 -306.2912 -0.054111897 -0.067260678 -0.052779326 -0.042295688 -306.2912 0 892031 -306.2912 -306.2912 0.02145247 -0.024715081 0.029510611 0.05956188 -306.2912 0 Loop time of 0.373709 on 1 procs for 421 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 = -306.290784804 -306.291201579 -306.291201579 Force two-norm initial, final = 0.210248 8.44541e-05 Force max component initial, final = 0.180201 7.07025e-05 Final line search alpha, max atom move = 1 7.07025e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31774 | 0.31774 | 0.31774 | 0.0 | 85.02 Neigh | 0.012908 | 0.012908 | 0.012908 | 0.0 | 3.45 Comm | 0.010516 | 0.010516 | 0.010516 | 0.0 | 2.81 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.10 Other | | 0.03209 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3621 ave 3621 max 3621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 892031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892031 -306.28817 -306.28817 30.579187 40.755051 -46.210576 97.193086 -306.28817 0 892100 -306.28833 -306.28833 -0.13542413 -0.51761124 -0.42601253 0.53735139 -306.28833 0 892200 -306.28833 -306.28833 -0.092673949 0.0076379262 -0.1510427 -0.13461707 -306.28833 0 892300 -306.28833 -306.28833 -0.023393063 -0.026921211 -0.094125398 0.050867421 -306.28833 0 892400 -306.28833 -306.28833 0.0031466918 0.0054748148 0.002545757 0.0014195037 -306.28833 0 892500 -306.28833 -306.28833 -2.979633e-06 -2.1553237e-05 5.6461351e-06 6.9682028e-06 -306.28833 0 892600 -306.28833 -306.28833 -3.7150208e-09 -2.7784809e-07 3.8139493e-08 2.2856353e-07 -306.28833 0 892669 -306.28833 -306.28833 9.7689062e-10 6.5674285e-09 3.0486001e-09 -6.6853567e-09 -306.28833 0 Loop time of 0.558691 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.288167659 -306.288332385 -306.288332385 Force two-norm initial, final = 0.143103 4.05094e-11 Force max component initial, final = 0.115388 9.35549e-12 Final line search alpha, max atom move = 1 9.35549e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48007 | 0.48007 | 0.48007 | 0.0 | 85.93 Neigh | 0.013037 | 0.013037 | 0.013037 | 0.0 | 2.33 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 2.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.11 Other | | 0.04904 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 892669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892669 -306.28675 -306.28675 11.058248 36.213418 -43.631627 40.592953 -306.28675 0 892700 -306.28678 -306.28678 3.73176 4.8370466 3.2755398 3.0826938 -306.28678 0 892800 -306.28678 -306.28678 0.11466213 0.10782081 0.091820572 0.14434501 -306.28678 0 892900 -306.28678 -306.28678 0.019956361 0.021391716 0.043135498 -0.0046581295 -306.28678 0 893000 -306.28678 -306.28678 0.092125469 0.11308423 0.11492777 0.048364409 -306.28678 0 893100 -306.28678 -306.28678 -0.0066471947 -0.008895273 -0.0065834606 -0.0044628504 -306.28678 0 893200 -306.28678 -306.28678 0.00012769393 0.00014022809 0.00011931101 0.0001235427 -306.28678 0 893300 -306.28678 -306.28678 -7.8257896e-07 -8.8143337e-07 -6.7540259e-07 -7.9090092e-07 -306.28678 0 893400 -306.28678 -306.28678 -1.9764951e-08 -2.5379132e-08 -3.6275402e-08 2.3596819e-09 -306.28678 0 893415 -306.28678 -306.28678 4.6650804e-09 4.150262e-09 2.9261947e-09 6.9187846e-09 -306.28678 0 Loop time of 0.626158 on 1 procs for 746 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.286747377 -306.286780258 -306.286780258 Force two-norm initial, final = 0.0847614 1.20343e-11 Force max component initial, final = 0.0518027 8.21437e-12 Final line search alpha, max atom move = 1 8.21437e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54896 | 0.54896 | 0.54896 | 0.0 | 87.67 Neigh | 0.0038388 | 0.0038388 | 0.0038388 | 0.0 | 0.61 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 2.83 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.05487 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 893415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893415 -306.2875 -306.2875 -6.3768235 38.546672 -36.35282 -21.324322 -306.2875 0 893500 -306.28751 -306.28751 -0.48713568 -0.42964654 -0.47992928 -0.55183122 -306.28751 0 893600 -306.28751 -306.28751 0.024787613 0.026027405 0.022958078 0.025377355 -306.28751 0 893700 -306.28751 -306.28751 0.00065981165 -0.0041003988 0.0019930962 0.0040867376 -306.28751 0 893800 -306.28751 -306.28751 1.0062383e-05 5.745214e-05 4.1250396e-05 -6.8515386e-05 -306.28751 0 893900 -306.28751 -306.28751 4.548638e-08 -2.6814683e-07 -1.2639218e-07 5.3099815e-07 -306.28751 0 893924 -306.28751 -306.28751 -3.0986743e-08 -2.708198e-08 -3.5889252e-08 -2.9988995e-08 -306.28751 0 Loop time of 0.41868 on 1 procs for 509 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.287499765 -306.287512825 -306.287512825 Force two-norm initial, final = 0.0685787 6.91548e-11 Force max component initial, final = 0.0457665 4.26133e-11 Final line search alpha, max atom move = 1 4.26133e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36849 | 0.36849 | 0.36849 | 0.0 | 88.01 Neigh | 0.0019636 | 0.0019636 | 0.0019636 | 0.0 | 0.47 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 2.81 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.10 Other | | 0.03594 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 893924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893924 -306.28997 -306.28997 -31.481352 28.572874 -30.504856 -92.512075 -306.28997 0 894000 -306.29009 -306.29009 0.40550733 -0.056135322 0.93585851 0.3367988 -306.29009 0 894100 -306.29009 -306.29009 0.16520134 0.090701616 0.18612319 0.21877921 -306.29009 0 894200 -306.29009 -306.29009 0.017297724 -0.070680101 0.073042788 0.049530484 -306.29009 0 894300 -306.29009 -306.29009 -0.022717895 -0.017376375 -0.022726836 -0.028050473 -306.29009 0 894301 -306.29009 -306.29009 0.018566181 0.032995519 0.01643932 0.0062637029 -306.29009 0 Loop time of 0.323395 on 1 procs for 377 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.289966399 -306.290088575 -306.290088575 Force two-norm initial, final = 0.125223 5.95949e-05 Force max component initial, final = 0.109838 3.91702e-05 Final line search alpha, max atom move = 1 3.91702e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27755 | 0.27755 | 0.27755 | 0.0 | 85.83 Neigh | 0.009057 | 0.009057 | 0.009057 | 0.0 | 2.80 Comm | 0.0090716 | 0.0090716 | 0.0090716 | 0.0 | 2.81 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.11 Other | | 0.02728 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 894301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894301 -306.29299 -306.29299 -67.580091 0.48048057 -29.592447 -173.62831 -306.29299 0 894400 -306.29338 -306.29338 -2.1906248 0.23003771 -2.4135342 -4.3883779 -306.29338 0 894500 -306.29338 -306.29338 -0.76208732 -0.51293369 -0.24713591 -1.5261924 -306.29338 0 894600 -306.29339 -306.29339 -0.79814315 -1.5820468 -0.51408508 -0.2982976 -306.29339 0 894700 -306.29339 -306.29339 -0.13252294 -0.078953827 -0.078444346 -0.24017065 -306.29339 0 894800 -306.29339 -306.29339 -0.13406104 -0.20669213 -0.093986874 -0.10150412 -306.29339 0 894900 -306.29339 -306.29339 -0.0056711727 -0.0047838184 -0.0079771489 -0.0042525507 -306.29339 0 894962 -306.29339 -306.29339 -0.0010033784 -0.0022429872 0.001245652 -0.0020128 -306.29339 0 Loop time of 0.568716 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29298672 -306.293388247 -306.293388247 Force two-norm initial, final = 0.217648 6.68833e-06 Force max component initial, final = 0.206134 2.66244e-06 Final line search alpha, max atom move = 1 2.66244e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48893 | 0.48893 | 0.48893 | 0.0 | 85.97 Neigh | 0.015077 | 0.015077 | 0.015077 | 0.0 | 2.65 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 2.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.04814 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 894962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894962 -306.29601 -306.29601 -116.92702 -46.609615 -38.035068 -266.13636 -306.29601 0 895000 -306.29684 -306.29684 30.832035 41.213985 27.554491 23.727629 -306.29684 0 895100 -306.29693 -306.29693 -2.3942955 -6.0863539 11.478756 -12.575289 -306.29693 0 895200 -306.29693 -306.29693 0.80310811 0.93537948 1.1665353 0.30740956 -306.29693 0 895300 -306.29693 -306.29693 0.14384439 0.14792683 0.14050991 0.14309643 -306.29693 0 895400 -306.29693 -306.29693 0.15179389 0.20092707 0.11154854 0.14290604 -306.29693 0 895448 -306.29693 -306.29693 0.0019110545 0.0021119378 0.0009983063 0.0026229194 -306.29693 0 Loop time of 0.425456 on 1 procs for 486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296008727 -306.296933752 -306.296933752 Force two-norm initial, final = 0.335904 1.37606e-05 Force max component initial, final = 0.31592 3.15044e-06 Final line search alpha, max atom move = 1 3.15044e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3556 | 0.3556 | 0.3556 | 0.0 | 83.58 Neigh | 0.021715 | 0.021715 | 0.021715 | 0.0 | 5.10 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 2.98 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.10 Other | | 0.03496 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 895448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895448 -306.29973 -306.29973 -176.85144 -103.84152 -57.285772 -369.42702 -306.29973 0 895500 -306.30142 -306.30142 37.750655 86.783929 62.006757 -35.538721 -306.30142 0 895600 -306.30151 -306.30151 -3.2810577 -5.7994144 -0.026280856 -4.0174778 -306.30151 0 895700 -306.30152 -306.30152 -0.041752543 0.066167402 -0.093983439 -0.097441591 -306.30152 0 895800 -306.30152 -306.30152 -0.0054577626 0.017778792 -0.0008601447 -0.033291935 -306.30152 0 895900 -306.30152 -306.30152 0.00040260819 0.0063804549 -0.0053543457 0.00018171536 -306.30152 0 896000 -306.30152 -306.30152 0.0032706527 0.0036230103 0.0030484356 0.0031405121 -306.30152 0 896074 -306.30152 -306.30152 -0.001104174 -0.00042922564 -0.001605165 -0.0012781314 -306.30152 0 Loop time of 0.566953 on 1 procs for 626 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299727795 -306.301515521 -306.301515521 Force two-norm initial, final = 0.475898 2.87984e-06 Force max component initial, final = 0.438438 1.90431e-06 Final line search alpha, max atom move = 1 1.90431e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47111 | 0.47111 | 0.47111 | 0.0 | 83.09 Neigh | 0.031519 | 0.031519 | 0.031519 | 0.0 | 5.56 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 3.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.04664 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 896074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896074 -306.30638 -306.30638 -240.77385 -156.0707 -85.567412 -480.68345 -306.30638 0 896100 -306.30903 -306.30903 17.414757 18.123302 22.359239 11.76173 -306.30903 0 896200 -306.30944 -306.30944 -18.850807 -4.5696815 -50.987878 -0.99486282 -306.30944 0 896300 -306.30945 -306.30945 0.93947745 0.48767212 1.2849204 1.0458399 -306.30945 0 896400 -306.30945 -306.30945 0.94497397 0.019380106 2.0881967 0.72734512 -306.30945 0 896500 -306.30945 -306.30945 -0.32150017 -0.25515506 -0.4520362 -0.25730924 -306.30945 0 896600 -306.30945 -306.30945 0.063249661 0.049982669 0.18040166 -0.040635341 -306.30945 0 896700 -306.30945 -306.30945 -0.0030278065 -0.00041071964 0.003145715 -0.011818415 -306.30945 0 896800 -306.30945 -306.30945 0.0028414914 0.0012636156 -0.017162679 0.024423538 -306.30945 0 896814 -306.30945 -306.30945 0.0088357275 0.015544155 0.0066975003 0.0042655274 -306.30945 0 Loop time of 0.670063 on 1 procs for 740 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306384672 -306.30945457 -306.30945457 Force two-norm initial, final = 0.627246 2.11483e-05 Force max component initial, final = 0.570292 1.84344e-05 Final line search alpha, max atom move = 1 1.84344e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55514 | 0.55514 | 0.55514 | 0.0 | 82.85 Neigh | 0.039754 | 0.039754 | 0.039754 | 0.0 | 5.93 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 2.99 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.05436 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 896814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896814 -306.31965 -306.31965 -297.15061 -187.54055 -116.51518 -587.3961 -306.31965 0 896900 -306.3242 -306.3242 37.040948 30.834225 32.033984 48.254636 -306.3242 0 897000 -306.32432 -306.32432 -1.2224966 -4.4913567 1.4199221 -0.5960551 -306.32432 0 897100 -306.32432 -306.32432 0.26255161 0.66909038 -0.0098223894 0.12838683 -306.32432 0 897200 -306.32432 -306.32432 0.2116506 0.25305755 0.22135633 0.16053793 -306.32432 0 897300 -306.32432 -306.32432 -0.039031674 -0.027736165 0.02753008 -0.11688894 -306.32432 0 897400 -306.32432 -306.32432 -0.057722644 -0.042399104 -0.04445021 -0.086318619 -306.32432 0 897478 -306.32432 -306.32432 -0.034863391 -0.033723377 -0.035739585 -0.035127211 -306.32432 0 Loop time of 0.617361 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 = -306.31965244 -306.324317591 -306.324317591 Force two-norm initial, final = 0.767649 7.61157e-05 Force max component initial, final = 0.696585 4.23563e-05 Final line search alpha, max atom move = 1 4.23563e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50196 | 0.50196 | 0.50196 | 0.0 | 81.31 Neigh | 0.046274 | 0.046274 | 0.046274 | 0.0 | 7.50 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 2.97 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.05 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897478 -306.34347 -306.34347 -331.45806 -189.38229 -139.7775 -665.2144 -306.34347 0 897500 -306.34863 -306.34863 9.9856167 -2.6377677 25.674475 6.9201433 -306.34863 0 897600 -306.34963 -306.34963 -2.5757303 -4.5982567 -0.20086143 -2.9280727 -306.34963 0 897700 -306.34966 -306.34966 0.99986114 0.90231061 1.455513 0.64175984 -306.34966 0 897800 -306.34966 -306.34966 0.35695427 -0.11334936 0.79856101 0.38565116 -306.34966 0 897900 -306.34966 -306.34966 -0.23733449 -0.16961926 -0.35166277 -0.19072143 -306.34966 0 898000 -306.34966 -306.34966 -0.096645645 0.16584252 -0.19655231 -0.25922714 -306.34966 0 898100 -306.34966 -306.34966 -0.03462022 -0.058757561 -0.055309897 0.010206797 -306.34966 0 898200 -306.34966 -306.34966 -0.0035859842 0.03408655 -0.060426441 0.015581939 -306.34966 0 898300 -306.34966 -306.34966 -4.7739205e-06 5.5510329e-05 -6.8962387e-05 -8.6970282e-07 -306.34966 0 898400 -306.34966 -306.34966 5.274144e-08 2.2725059e-07 -1.4741102e-07 7.8384744e-08 -306.34966 0 898500 -306.34966 -306.34966 -2.2733233e-08 -3.5514156e-07 7.4435188e-07 -4.5741001e-07 -306.34966 0 898600 -306.34966 -306.34966 -1.9189081e-09 -1.24807e-08 -3.0759336e-10 7.0315693e-09 -306.34966 0 898700 -306.34966 -306.34966 -2.4154158e-09 1.2839607e-08 -1.9825448e-09 -1.810331e-08 -306.34966 0 898722 -306.34966 -306.34966 -3.3143245e-09 8.6892084e-09 -9.538366e-10 -1.7678345e-08 -306.34966 0 Loop time of 1.11816 on 1 procs for 1244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343472308 -306.349658001 -306.349658001 Force two-norm initial, final = 0.865223 2.69243e-11 Force max component initial, final = 0.788434 2.09541e-11 Final line search alpha, max atom move = 1 2.09541e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95103 | 0.95103 | 0.95103 | 0.0 | 85.05 Neigh | 0.039227 | 0.039227 | 0.039227 | 0.0 | 3.51 Comm | 0.032346 | 0.032346 | 0.032346 | 0.0 | 2.89 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.10 Other | | 0.09417 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 898722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898722 -306.38032 -306.38032 -348.22804 -175.90724 -153.72072 -715.05617 -306.38032 0 898800 -306.38764 -306.38764 37.378541 64.986114 7.1845595 39.964949 -306.38764 0 898900 -306.38781 -306.38781 -0.40783108 -0.20932472 -0.086645015 -0.92752352 -306.38781 0 899000 -306.38781 -306.38781 -0.69044283 0.24075483 -1.5736059 -0.73847745 -306.38781 0 899100 -306.38781 -306.38781 0.12908034 0.12855186 0.14996693 0.10872224 -306.38781 0 899200 -306.38781 -306.38781 -0.018456468 -0.13260083 0.040084882 0.037146541 -306.38781 0 899300 -306.38781 -306.38781 -0.00498236 -0.005939947 -0.0057463247 -0.0032608082 -306.38781 0 899400 -306.38781 -306.38781 -0.001477181 0.0015101792 -0.013713071 0.0077713485 -306.38781 0 899500 -306.38781 -306.38781 2.5806806e-07 6.0618688e-06 4.899995e-06 -1.018766e-05 -306.38781 0 899600 -306.38781 -306.38781 -2.5083532e-09 -5.115678e-08 -7.5392171e-08 1.1902389e-07 -306.38781 0 899700 -306.38781 -306.38781 3.7907208e-08 -1.323771e-08 6.6196892e-08 6.0762441e-08 -306.38781 0 899764 -306.38781 -306.38781 -8.6162306e-10 -9.3895565e-10 -8.3827084e-10 -8.0764269e-10 -306.38781 0 Loop time of 0.931046 on 1 procs for 1042 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.380316505 -306.387812489 -306.387812489 Force two-norm initial, final = 0.925931 2.14499e-12 Force max component initial, final = 0.847002 1.11153e-12 Final line search alpha, max atom move = 1 1.11153e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7802 | 0.7802 | 0.7802 | 0.0 | 83.80 Neigh | 0.046518 | 0.046518 | 0.046518 | 0.0 | 5.00 Comm | 0.02694 | 0.02694 | 0.02694 | 0.0 | 2.89 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.07628 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 116 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899764 -306.4308 -306.4308 -362.83983 -172.29273 -162.74536 -753.48141 -306.4308 0 899800 -306.43873 -306.43873 6.5851848 18.017396 -4.1657324 5.9038905 -306.43873 0 899900 -306.43943 -306.43943 4.9804496 6.4367212 5.5721082 2.9325194 -306.43943 0 900000 -306.43945 -306.43945 2.2373192 1.3569745 1.4964132 3.8585698 -306.43945 0 900100 -306.43946 -306.43946 -0.025537166 -0.042704503 0.0073692627 -0.041276259 -306.43946 0 900200 -306.43946 -306.43946 0.11205934 0.1206001 0.10443336 0.11114457 -306.43946 0 900261 -306.43946 -306.43946 0.0023479131 0.0082032672 -0.011618779 0.010459251 -306.43946 0 Loop time of 0.483278 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.430802836 -306.43945532 -306.43945532 Force two-norm initial, final = 0.975252 2.10237e-05 Force max component initial, final = 0.891983 1.37454e-05 Final line search alpha, max atom move = 1 1.37454e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.385 | 0.385 | 0.385 | 0.0 | 79.67 Neigh | 0.0445 | 0.0445 | 0.0445 | 0.0 | 9.21 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 3.06 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.10 Other | | 0.03839 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900261 -306.49377 -306.49377 -371.19718 -170.14502 -166.85348 -776.59305 -306.49377 0 900300 -306.50235 -306.50235 7.3990207 6.3051919 6.8149185 9.0769518 -306.50235 0 900400 -306.50314 -306.50314 -1.3545964 -0.48420245 -1.7480264 -1.8315603 -306.50314 0 900500 -306.50314 -306.50314 -0.92133805 -0.60195445 -0.45617314 -1.7058865 -306.50314 0 900600 -306.50314 -306.50314 -0.37721295 -0.20323483 -0.27654 -0.65186403 -306.50314 0 900700 -306.50314 -306.50314 0.71163149 0.92259261 0.63424231 0.57805956 -306.50314 0 900800 -306.50314 -306.50314 -0.1886676 -0.24845294 -0.12719979 -0.19035007 -306.50314 0 900900 -306.50314 -306.50314 -0.0008705974 -0.02780715 0.0097111062 0.015484252 -306.50314 0 901000 -306.50314 -306.50314 -0.00043489402 -0.00047800949 -0.00044076695 -0.0003859056 -306.50314 0 901100 -306.50314 -306.50314 -2.4778294e-08 1.5203895e-06 -1.3791252e-06 -2.1559922e-07 -306.50314 0 901200 -306.50314 -306.50314 6.8372463e-08 7.204486e-08 7.1120471e-08 6.1952058e-08 -306.50314 0 901300 -306.50314 -306.50314 3.8540968e-09 1.4635762e-09 9.8939073e-09 2.0480702e-10 -306.50314 0 901380 -306.50314 -306.50314 -9.7203501e-10 -9.5017276e-10 -9.5530723e-10 -1.0106251e-09 -306.50314 0 Loop time of 0.995908 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.493773765 -306.503144941 -306.503144941 Force two-norm initial, final = 1.00475 2.23262e-12 Force max component initial, final = 0.918797 1.19589e-12 Final line search alpha, max atom move = 1 1.19589e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84207 | 0.84207 | 0.84207 | 0.0 | 84.55 Neigh | 0.04148 | 0.04148 | 0.04148 | 0.0 | 4.17 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 2.86 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.10 Other | | 0.08268 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 901380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901380 -306.56564 -306.56564 -364.35089 -160.96372 -162.70175 -769.3872 -306.56564 0 901400 -306.57343 -306.57343 49.681859 86.901746 94.738868 -32.595036 -306.57343 0 901500 -306.57475 -306.57475 -3.5954883 -18.325232 -7.5556527 15.09442 -306.57475 0 901600 -306.5748 -306.5748 -2.6661838 -1.6188585 -2.8481863 -3.5315066 -306.5748 0 901700 -306.57482 -306.57482 1.6002503 -0.80140203 1.2457827 4.3563703 -306.57482 0 901800 -306.57482 -306.57482 -0.14607094 -0.045068114 -0.38134858 -0.01179613 -306.57482 0 901900 -306.57482 -306.57482 -0.00054578014 0.0015997984 -0.00093570865 -0.0023014301 -306.57482 0 901980 -306.57482 -306.57482 0.00042024938 0.00038291366 0.00050687661 0.00037095787 -306.57482 0 Loop time of 0.568972 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.565637017 -306.574820671 -306.574820671 Force two-norm initial, final = 0.993525 8.81351e-07 Force max component initial, final = 0.909747 5.98986e-07 Final line search alpha, max atom move = 1 5.98986e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44887 | 0.44887 | 0.44887 | 0.0 | 78.89 Neigh | 0.057401 | 0.057401 | 0.057401 | 0.0 | 10.09 Comm | 0.018038 | 0.018038 | 0.018038 | 0.0 | 3.17 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.04402 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901980 -306.63966 -306.63966 -335.30956 -146.41316 -145.56184 -713.95366 -306.63966 0 902000 -306.64659 -306.64659 -5.0475658 -6.4956445 -4.3274923 -4.3195607 -306.64659 0 902100 -306.64736 -306.64736 6.3698856 -2.7482928 14.270423 7.5875266 -306.64736 0 902200 -306.64743 -306.64743 0.21871273 0.28549656 0.22941548 0.14122616 -306.64743 0 902300 -306.64743 -306.64743 -0.69976397 -0.71393025 -0.83645648 -0.54890517 -306.64743 0 902400 -306.64743 -306.64743 -0.015312841 0.56659243 0.1851858 -0.79771675 -306.64743 0 902500 -306.64743 -306.64743 0.0057888947 0.01553861 -0.0034456771 0.0052737517 -306.64743 0 902600 -306.64743 -306.64743 0.0017636024 0.0054809973 -0.0044545875 0.0042643975 -306.64743 0 902700 -306.64743 -306.64743 -0.019787535 -0.019214552 -0.018712218 -0.021435837 -306.64743 0 902800 -306.64743 -306.64743 -3.4972044e-06 -2.0739212e-06 7.8165277e-06 -1.623422e-05 -306.64743 0 902900 -306.64743 -306.64743 1.4897401e-07 1.0488619e-07 2.75076e-07 6.6959834e-08 -306.64743 0 903000 -306.64743 -306.64743 -4.7214606e-11 -6.3241749e-08 2.8088406e-09 6.0291265e-08 -306.64743 0 903009 -306.64743 -306.64743 4.8956716e-09 1.7794869e-08 6.6994545e-09 -9.8073091e-09 -306.64743 0 Loop time of 0.919333 on 1 procs for 1029 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.639657672 -306.647426131 -306.647426131 Force two-norm initial, final = 0.919901 2.75361e-11 Force max component initial, final = 0.843746 2.10159e-11 Final line search alpha, max atom move = 1 2.10159e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77671 | 0.77671 | 0.77671 | 0.0 | 84.49 Neigh | 0.03777 | 0.03777 | 0.03777 | 0.0 | 4.11 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 2.94 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.10 Other | | 0.07664 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 903009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903009 -306.70638 -306.70638 -278.99598 -127.79837 -111.8595 -597.33007 -306.70638 0 903100 -306.71163 -306.71163 -65.975871 -46.324991 -89.021944 -62.580677 -306.71163 0 903200 -306.71168 -306.71168 1.3732134 -0.57164554 1.9609692 2.7303165 -306.71168 0 903300 -306.71168 -306.71168 0.18294637 0.12331462 0.18057636 0.24494812 -306.71168 0 903400 -306.71168 -306.71168 0.30643514 0.39413892 0.26481405 0.26035244 -306.71168 0 903500 -306.71168 -306.71168 0.012354177 0.0089121429 0.015729089 0.012421301 -306.71168 0 903600 -306.71168 -306.71168 7.7845897e-05 0.00027302848 1.9333142e-05 -5.8823931e-05 -306.71168 0 903700 -306.71168 -306.71168 0.0011409646 0.0010678495 0.0010533519 0.0013016924 -306.71168 0 903800 -306.71168 -306.71168 1.4849592e-08 3.1485176e-08 3.700586e-08 -2.3942259e-08 -306.71168 0 903900 -306.71168 -306.71168 2.9833648e-08 -1.9734395e-09 6.9795574e-08 2.1678809e-08 -306.71168 0 903971 -306.71168 -306.71168 -1.3759288e-08 -2.6624125e-09 -9.9985153e-09 -2.8616936e-08 -306.71168 0 Loop time of 0.876085 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.706378325 -306.711684977 -306.711684977 Force two-norm initial, final = 0.768559 3.83929e-11 Force max component initial, final = 0.705587 3.38117e-11 Final line search alpha, max atom move = 1 3.38117e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73812 | 0.73812 | 0.73812 | 0.0 | 84.25 Neigh | 0.03807 | 0.03807 | 0.03807 | 0.0 | 4.35 Comm | 0.025684 | 0.025684 | 0.025684 | 0.0 | 2.93 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.10 Other | | 0.07317 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903971 -306.75593 -306.75593 -196.25492 -103.85467 -63.044257 -421.86583 -306.75593 0 904000 -306.75837 -306.75837 -26.700682 -44.088702 -2.4721345 -33.541209 -306.75837 0 904100 -306.75854 -306.75854 -0.073611502 -0.064920065 0.93605649 -1.0919709 -306.75854 0 904200 -306.75854 -306.75854 0.12263337 -0.54528268 -0.48920953 1.4023923 -306.75854 0 904289 -306.75854 -306.75854 -0.050813555 -0.063517365 -0.0049358288 -0.083987473 -306.75854 0 Loop time of 0.286186 on 1 procs for 318 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.755934403 -306.758542872 -306.758542872 Force two-norm initial, final = 0.543494 0.000137366 Force max component initial, final = 0.498135 9.91905e-05 Final line search alpha, max atom move = 1 9.91905e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23265 | 0.23265 | 0.23265 | 0.0 | 81.29 Neigh | 0.022244 | 0.022244 | 0.022244 | 0.0 | 7.77 Comm | 0.008517 | 0.008517 | 0.008517 | 0.0 | 2.98 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.11 Other | | 0.02243 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 904289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904289 -306.78167 -306.78167 -97.954535 -72.877689 -9.3512478 -211.63467 -306.78167 0 904300 -306.78221 -306.78221 -11.848985 -16.380409 -8.2505534 -10.915992 -306.78221 0 904400 -306.78235 -306.78235 -3.5599224 0.90807385 -6.8736871 -4.7141539 -306.78235 0 904500 -306.78235 -306.78235 -0.57909439 -0.14349435 -0.022194002 -1.5715948 -306.78235 0 904600 -306.78235 -306.78235 -0.38326619 -0.56433647 -0.45125526 -0.13420683 -306.78235 0 904700 -306.78235 -306.78235 -0.36303836 -0.6712398 0.18673787 -0.60461315 -306.78235 0 904800 -306.78235 -306.78235 -0.044221335 -0.043805802 -0.026435335 -0.062422868 -306.78235 0 904900 -306.78235 -306.78235 -0.1577547 0.017168747 -0.60549445 0.11506161 -306.78235 0 905000 -306.78235 -306.78235 -0.15267232 -0.1749658 -0.27552939 -0.0075217655 -306.78235 0 905100 -306.78235 -306.78235 -0.0013529854 -0.0013796531 -0.0007618342 -0.0019174689 -306.78235 0 905200 -306.78235 -306.78235 -5.435045e-05 6.2501319e-05 -0.00024921057 2.3657902e-05 -306.78235 0 905300 -306.78235 -306.78235 -1.7214363e-05 2.4275393e-05 0.00012277906 -0.00019869754 -306.78235 0 905400 -306.78235 -306.78235 2.4072152e-06 -5.4681356e-06 1.0206507e-05 2.4832738e-06 -306.78235 0 905500 -306.78235 -306.78235 2.0852411e-08 -5.0384488e-08 5.7525699e-08 5.541602e-08 -306.78235 0 905600 -306.78235 -306.78235 1.4958042e-08 5.6702107e-09 3.1576277e-08 7.6276376e-09 -306.78235 0 905700 -306.78235 -306.78235 -1.7079835e-09 -2.1202206e-09 -1.9615739e-09 -1.0421559e-09 -306.78235 0 905731 -306.78235 -306.78235 1.1750828e-10 6.2650934e-09 -3.5575053e-09 -2.3550633e-09 -306.78235 0 Loop time of 1.22909 on 1 procs for 1442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.781666685 -306.782351288 -306.782351288 Force two-norm initial, final = 0.277719 9.27601e-12 Force max component initial, final = 0.249832 7.39493e-12 Final line search alpha, max atom move = 1 7.39493e-12 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 87.45 Neigh | 0.013387 | 0.013387 | 0.013387 | 0.0 | 1.09 Comm | 0.033364 | 0.033364 | 0.033364 | 0.0 | 2.71 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.11 Other | | 0.106 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 905731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905731 -306.78264 -306.78264 0.77209588 -28.043224 30.939658 -0.58014618 -306.78264 0 905800 -306.78268 -306.78268 -0.49484443 -0.2304944 -0.46740713 -0.78663176 -306.78268 0 905900 -306.78268 -306.78268 -0.48088341 -0.46012791 -0.19461772 -0.78790461 -306.78268 0 906000 -306.78268 -306.78268 -0.14047372 0.078903735 -0.23958163 -0.26074327 -306.78268 0 906100 -306.78268 -306.78268 0.054250339 0.080070587 -0.31782655 0.40050699 -306.78268 0 906200 -306.78268 -306.78268 0.0025321213 0.011475729 0.014230526 -0.018109891 -306.78268 0 906300 -306.78268 -306.78268 8.7562175e-05 0.00040802597 0.00018952751 -0.00033486696 -306.78268 0 906400 -306.78268 -306.78268 -1.4668638e-06 7.9598087e-06 4.0261415e-06 -1.6386542e-05 -306.78268 0 906500 -306.78268 -306.78268 -2.9429999e-08 -1.5371903e-07 -7.7267025e-08 1.4269606e-07 -306.78268 0 906600 -306.78268 -306.78268 8.7791636e-08 5.9989068e-08 1.3803027e-07 6.5355565e-08 -306.78268 0 906700 -306.78268 -306.78268 4.6274819e-09 3.9657302e-09 5.0277488e-09 4.8889667e-09 -306.78268 0 906703 -306.78268 -306.78268 -1.213742e-09 -2.6426029e-09 3.3815988e-10 -1.3367831e-09 -306.78268 0 Loop time of 0.847765 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.782639307 -306.782681451 -306.782681451 Force two-norm initial, final = 0.0536175 4.96903e-12 Force max component initial, final = 0.0365193 3.11932e-12 Final line search alpha, max atom move = 1 3.11932e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7479 | 0.7479 | 0.7479 | 0.0 | 88.22 Neigh | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.21 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 2.65 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.10 Other | | 0.07456 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 906703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906703 -306.76253 -306.76253 111.60092 82.83045 53.348053 198.62426 -306.76253 0 906800 -306.76304 -306.76304 3.3808347 2.4012383 4.4947043 3.2465615 -306.76304 0 906900 -306.76305 -306.76305 -2.9948844 -2.5561403 -3.3418128 -3.0867002 -306.76305 0 907000 -306.76305 -306.76305 -0.10402794 -0.32041257 0.065611691 -0.057282957 -306.76305 0 907100 -306.76305 -306.76305 -0.072658955 -0.11730296 0.058627755 -0.15930166 -306.76305 0 907200 -306.76305 -306.76305 -0.00075454996 -0.00073372205 -0.0010242665 -0.00050566131 -306.76305 0 907293 -306.76305 -306.76305 2.4473845e-05 1.421151e-05 0.0001627399 -0.00010352988 -306.76305 0 Loop time of 0.511962 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.762532973 -306.763046216 -306.763046216 Force two-norm initial, final = 0.271893 2.79312e-07 Force max component initial, final = 0.234444 1.92125e-07 Final line search alpha, max atom move = 1 1.92125e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43684 | 0.43684 | 0.43684 | 0.0 | 85.33 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 3.40 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 2.81 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.10 Other | | 0.04276 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 907293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907293 -306.72714 -306.72714 218.58637 229.42361 65.102604 361.23289 -306.72714 0 907300 -306.72814 -306.72814 -16.49987 -30.271881 9.5082333 -28.735962 -306.72814 0 907400 -306.72866 -306.72866 1.8074526 -2.7977484 6.3090639 1.9110422 -306.72866 0 907500 -306.72867 -306.72867 0.092879623 0.99058405 0.016441125 -0.72838631 -306.72867 0 907600 -306.72867 -306.72867 0.0093520723 0.0067514331 0.011796234 0.00950855 -306.72867 0 907691 -306.72867 -306.72867 -0.006005279 -0.0067161655 -0.0034830249 -0.0078166468 -306.72867 0 Loop time of 0.35719 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.727137423 -306.728671665 -306.728671665 Force two-norm initial, final = 0.526381 1.28992e-05 Force max component initial, final = 0.426435 9.22723e-06 Final line search alpha, max atom move = 1 9.22723e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30115 | 0.30115 | 0.30115 | 0.0 | 84.31 Neigh | 0.015787 | 0.015787 | 0.015787 | 0.0 | 4.42 Comm | 0.010165 | 0.010165 | 0.010165 | 0.0 | 2.85 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.09 Other | | 0.02969 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907691 -306.68323 -306.68323 284.68131 332.72944 67.057199 454.2573 -306.68323 0 907700 -306.68481 -306.68481 -63.103251 -24.442813 -192.03639 27.169445 -306.68481 0 907800 -306.68557 -306.68557 -2.3415937 -1.0627218 -4.1743772 -1.787682 -306.68557 0 907900 -306.68559 -306.68559 0.032982313 -0.038667025 0.21020208 -0.072588118 -306.68559 0 908000 -306.68559 -306.68559 -0.062703442 -0.094085616 -0.041651575 -0.052373136 -306.68559 0 908100 -306.68559 -306.68559 -0.00061028224 0.0005833637 0.0072213215 -0.0096355319 -306.68559 0 908200 -306.68559 -306.68559 -3.0396589e-05 -3.0876455e-05 -3.0030031e-05 -3.028328e-05 -306.68559 0 908300 -306.68559 -306.68559 5.0527609e-08 -2.9746887e-07 -2.3456567e-07 6.8361736e-07 -306.68559 0 908388 -306.68559 -306.68559 1.9108686e-08 2.0228268e-08 1.918994e-08 1.7907849e-08 -306.68559 0 Loop time of 0.621666 on 1 procs for 697 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.683234787 -306.685590058 -306.685590058 Force two-norm initial, final = 0.687116 4.1183e-11 Force max component initial, final = 0.536389 2.38876e-11 Final line search alpha, max atom move = 1 2.38876e-11 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51716 | 0.51716 | 0.51716 | 0.0 | 83.19 Neigh | 0.034609 | 0.034609 | 0.034609 | 0.0 | 5.57 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 3.03 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.09 Other | | 0.05031 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908388 -306.6369 -306.6369 303.45977 371.03862 61.352841 477.98784 -306.6369 0 908400 -306.63889 -306.63889 0.33699232 9.7701011 -2.4353917 -6.3237324 -306.63889 0 908500 -306.63945 -306.63945 5.0646177 2.7628907 4.1614178 8.2695445 -306.63945 0 908600 -306.63947 -306.63947 -0.14160664 -0.10269911 -0.16930495 -0.15281586 -306.63947 0 908700 -306.63947 -306.63947 -0.26645426 -0.1399679 -0.36745994 -0.29193493 -306.63947 0 908800 -306.63947 -306.63947 0.096150633 0.080688841 0.10771199 0.10005107 -306.63947 0 908900 -306.63947 -306.63947 -0.0002944914 -0.00024150614 -0.00031966978 -0.00032229829 -306.63947 0 909000 -306.63947 -306.63947 -1.0367039e-06 1.7029129e-05 1.1054276e-06 -2.1244668e-05 -306.63947 0 909100 -306.63947 -306.63947 -1.2218181e-06 -7.199822e-07 -1.6896678e-06 -1.2558045e-06 -306.63947 0 909101 -306.63947 -306.63947 5.683371e-08 -5.0199877e-08 1.5968492e-07 6.1016091e-08 -306.63947 0 Loop time of 0.620518 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.636899228 -306.639466872 -306.639466872 Force two-norm initial, final = 0.735346 6.96796e-10 Force max component initial, final = 0.564602 1.88748e-10 Final line search alpha, max atom move = 1 1.88748e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53091 | 0.53091 | 0.53091 | 0.0 | 85.56 Neigh | 0.019311 | 0.019311 | 0.019311 | 0.0 | 3.11 Comm | 0.017356 | 0.017356 | 0.017356 | 0.0 | 2.80 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.0522 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909101 -306.59257 -306.59257 284.61144 350.15459 50.980532 452.69919 -306.59257 0 909200 -306.59478 -306.59478 -0.31223597 -1.2545743 0.88612179 -0.56825536 -306.59478 0 909300 -306.5948 -306.5948 -0.54248505 -0.63418011 -0.50643635 -0.48683868 -306.5948 0 909400 -306.5948 -306.5948 0.30845336 0.127369 0.47280311 0.32518797 -306.5948 0 909500 -306.5948 -306.5948 -0.012508551 -0.01591026 -0.0046748092 -0.016940585 -306.5948 0 909600 -306.5948 -306.5948 0.031896912 0.028923612 0.028111605 0.038655518 -306.5948 0 909645 -306.5948 -306.5948 6.0663596e-05 0.00062315879 0.0015205461 -0.0019617141 -306.5948 0 Loop time of 0.500823 on 1 procs for 544 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 = -306.592570045 -306.594801408 -306.594801408 Force two-norm initial, final = 0.693195 5.30818e-06 Force max component initial, final = 0.534931 2.31809e-06 Final line search alpha, max atom move = 1 2.31809e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42283 | 0.42283 | 0.42283 | 0.0 | 84.43 Neigh | 0.020127 | 0.020127 | 0.020127 | 0.0 | 4.02 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 2.84 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.10 Other | | 0.04304 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 909645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909645 -306.55327 -306.55327 240.64181 283.53231 38.016384 400.37674 -306.55327 0 909700 -306.5548 -306.5548 -5.8369306 28.785953 -24.024818 -22.271927 -306.5548 0 909800 -306.55488 -306.55488 -0.4179618 -3.8460842 1.5800206 1.0121782 -306.55488 0 909900 -306.55488 -306.55488 -0.1226987 -0.31637997 -0.32158205 0.26986593 -306.55488 0 910000 -306.55488 -306.55488 -0.00022698001 0.001265736 -0.013623285 0.011676609 -306.55488 0 910097 -306.55488 -306.55488 0.00056118235 0.012617461 -0.016923298 0.005989384 -306.55488 0 Loop time of 0.426052 on 1 procs for 452 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.553269217 -306.554883576 -306.554883576 Force two-norm initial, final = 0.591915 2.61098e-05 Force max component initial, final = 0.47328 2.00168e-05 Final line search alpha, max atom move = 1 2.00168e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3457 | 0.3457 | 0.3457 | 0.0 | 81.14 Neigh | 0.033632 | 0.033632 | 0.033632 | 0.0 | 7.89 Comm | 0.012659 | 0.012659 | 0.012659 | 0.0 | 2.97 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.10 Other | | 0.03355 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910097 -306.52106 -306.52106 180.66296 184.23164 23.683041 334.0742 -306.52106 0 910100 -306.52115 -306.52115 59.99579 59.880295 59.737475 60.369599 -306.52115 0 910200 -306.52198 -306.52198 0.40891393 -40.088964 -5.5473725 46.863078 -306.52198 0 910300 -306.52203 -306.52203 -0.37564971 -0.91313695 -0.61278475 0.39897257 -306.52203 0 910400 -306.52203 -306.52203 -0.16956103 -1.0676101 -0.02407732 0.58300433 -306.52203 0 910500 -306.52203 -306.52203 -0.30213748 -0.29794895 -0.17949064 -0.42897285 -306.52203 0 910600 -306.52203 -306.52203 -0.03681125 -0.049158866 -0.039567795 -0.021707088 -306.52203 0 910700 -306.52203 -306.52203 -0.00031905741 -0.00027778379 -0.000425132 -0.00025425644 -306.52203 0 910800 -306.52203 -306.52203 5.2580938e-07 1.5104485e-07 2.691243e-07 1.157259e-06 -306.52203 0 910900 -306.52203 -306.52203 2.4182853e-09 7.1395679e-09 -2.1217624e-09 2.2370504e-09 -306.52203 0 910956 -306.52203 -306.52203 -1.578792e-09 -1.3866083e-09 -2.1047731e-09 -1.2449946e-09 -306.52203 0 Loop time of 0.781191 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 = -306.5210642 -306.522027379 -306.522027379 Force two-norm initial, final = 0.457819 4.32497e-12 Force max component initial, final = 0.395037 2.49006e-12 Final line search alpha, max atom move = 1 2.49006e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66503 | 0.66503 | 0.66503 | 0.0 | 85.13 Neigh | 0.028235 | 0.028235 | 0.028235 | 0.0 | 3.61 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 2.80 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.10 Other | | 0.06512 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 910956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910956 -306.49722 -306.49722 106.372 59.031894 8.988474 251.09563 -306.49722 0 911000 -306.49758 -306.49758 -2.7230076 -0.077775134 -7.7784211 -0.31282655 -306.49758 0 911100 -306.49764 -306.49764 -4.3541573 -4.7545854 -3.8562797 -4.4516067 -306.49764 0 911200 -306.49764 -306.49764 0.023851981 -0.025691815 -0.019958721 0.11720648 -306.49764 0 911300 -306.49764 -306.49764 -0.0001111753 -0.00403088 0.0013112559 0.0023860982 -306.49764 0 911400 -306.49764 -306.49764 -0.00079540743 -0.0022118304 0.0035126765 -0.0036870684 -306.49764 0 911500 -306.49764 -306.49764 -1.9318102e-06 -5.876894e-07 -4.1852649e-06 -1.0224763e-06 -306.49764 0 911600 -306.49764 -306.49764 -2.7388997e-07 1.1154122e-07 -3.0708494e-07 -6.261262e-07 -306.49764 0 911700 -306.49764 -306.49764 -6.7458096e-09 3.8396534e-09 -8.6144745e-09 -1.5462608e-08 -306.49764 0 911800 -306.49764 -306.49764 1.2434923e-10 -8.9326511e-10 7.6475923e-10 5.0155358e-10 -306.49764 0 911802 -306.49764 -306.49764 6.0410391e-10 1.0905872e-09 3.2616526e-10 3.9555925e-10 -306.49764 0 Loop time of 0.726428 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.497216799 -306.497641382 -306.497641382 Force two-norm initial, final = 0.307429 1.64941e-12 Force max component initial, final = 0.296997 1.29018e-12 Final line search alpha, max atom move = 1 1.29018e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62076 | 0.62076 | 0.62076 | 0.0 | 85.45 Neigh | 0.025125 | 0.025125 | 0.025125 | 0.0 | 3.46 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 2.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.10 Other | | 0.05936 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 911802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911802 -306.48198 -306.48198 15.574677 -88.132885 -5.2798396 140.13675 -306.48198 0 911900 -306.48213 -306.48213 -3.2137561 -5.3225341 -2.6733448 -1.6453894 -306.48213 0 912000 -306.48213 -306.48213 0.21758968 -0.19524783 -0.76451704 1.6125339 -306.48213 0 912100 -306.48213 -306.48213 -0.018006443 0.14411861 0.034735301 -0.23287325 -306.48213 0 912200 -306.48213 -306.48213 -7.371095e-05 0.0026574809 -0.0023224937 -0.00055612002 -306.48213 0 912300 -306.48213 -306.48213 0.001712429 0.0011807717 0.0014760182 0.0024804972 -306.48213 0 912400 -306.48213 -306.48213 1.2534502e-05 6.0714932e-05 1.2197136e-05 -3.5308563e-05 -306.48213 0 912500 -306.48213 -306.48213 -7.1008711e-06 -7.6154011e-06 -6.2248684e-06 -7.4623438e-06 -306.48213 0 912600 -306.48213 -306.48213 -5.541687e-10 1.8162045e-09 2.0170066e-08 -2.3648777e-08 -306.48213 0 912700 -306.48213 -306.48213 -5.4180382e-10 -1.6935479e-09 6.8452898e-09 -6.7771534e-09 -306.48213 0 912800 -306.48213 -306.48213 4.123896e-09 3.2911288e-09 4.6236803e-09 4.456879e-09 -306.48213 0 912811 -306.48213 -306.48213 -8.3479438e-09 -1.8529235e-08 -6.2352586e-09 -2.7933758e-10 -306.48213 0 Loop time of 0.877182 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.481983707 -306.482129351 -306.482129351 Force two-norm initial, final = 0.198075 2.41424e-11 Force max component initial, final = 0.165784 2.19247e-11 Final line search alpha, max atom move = 1 2.19247e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76422 | 0.76422 | 0.76422 | 0.0 | 87.12 Neigh | 0.013571 | 0.013571 | 0.013571 | 0.0 | 1.55 Comm | 0.023859 | 0.023859 | 0.023859 | 0.0 | 2.72 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.10 Other | | 0.07445 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 912811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912811 -306.47494 -306.47494 -80.745312 -234.13212 -18.592622 10.488806 -306.47494 0 912900 -306.47525 -306.47525 0.30280284 -0.85113654 0.21358696 1.5459581 -306.47525 0 913000 -306.47525 -306.47525 0.24043196 -0.018982491 0.096543395 0.64373498 -306.47525 0 913100 -306.47525 -306.47525 0.17521368 0.11899017 0.15092065 0.25573024 -306.47525 0 913200 -306.47525 -306.47525 0.11302885 0.4992814 -0.69661584 0.53642098 -306.47525 0 913300 -306.47525 -306.47525 -0.15440792 -0.041252957 -0.25674401 -0.1652268 -306.47525 0 913400 -306.47525 -306.47525 -0.081440106 0.11417924 -0.31093763 -0.04756193 -306.47525 0 913500 -306.47525 -306.47525 -0.027761133 0.025477549 -0.061901903 -0.046859046 -306.47525 0 913600 -306.47525 -306.47525 0.00073476185 0.00035663925 -0.0012675637 0.00311521 -306.47525 0 913700 -306.47525 -306.47525 -0.00017821317 -0.00010605277 -0.00019962074 -0.00022896599 -306.47525 0 913800 -306.47525 -306.47525 4.9293456e-08 -3.7683692e-06 5.5509289e-07 3.3611566e-06 -306.47525 0 913824 -306.47525 -306.47525 -2.7919827e-07 -3.3870756e-07 2.7190427e-08 -5.2607769e-07 -306.47525 0 Loop time of 0.888042 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.474938574 -306.475250494 -306.475250494 Force two-norm initial, final = 0.284759 2.05543e-09 Force max component initial, final = 0.276991 6.22244e-10 Final line search alpha, max atom move = 1 6.22244e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77697 | 0.77697 | 0.77697 | 0.0 | 87.49 Neigh | 0.010143 | 0.010143 | 0.010143 | 0.0 | 1.14 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 2.68 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.10 Other | | 0.07604 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 913824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913824 -306.47576 -306.47576 -163.81958 -344.82023 -30.773351 -115.86516 -306.47576 0 913900 -306.47668 -306.47668 -6.2731916 -6.9997128 -7.5575095 -4.2623524 -306.47668 0 914000 -306.47668 -306.47668 -2.1310559 -1.9996281 -0.43217904 -3.9613606 -306.47668 0 914100 -306.47669 -306.47669 -1.8819682 -2.2832418 -2.5449781 -0.81768457 -306.47669 0 914200 -306.47669 -306.47669 -0.31171707 0.34005341 -1.0271905 -0.24801415 -306.47669 0 914300 -306.47669 -306.47669 -0.39361806 -0.080873089 -0.5503164 -0.54966469 -306.47669 0 914400 -306.47669 -306.47669 -0.64631195 -0.94188595 -0.26687285 -0.73017706 -306.47669 0 914500 -306.47669 -306.47669 -0.15683335 -0.0090537236 -0.34273796 -0.11870835 -306.47669 0 914600 -306.47669 -306.47669 -0.093547041 -0.0053826164 -0.12515069 -0.15010781 -306.47669 0 914700 -306.47669 -306.47669 0.0016461384 -4.1449245e-05 0.0033085272 0.0016713373 -306.47669 0 914727 -306.47669 -306.47669 -6.0990105e-05 -1.2761503e-05 -0.00010124974 -6.895907e-05 -306.47669 0 Loop time of 0.757985 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475756948 -306.476694065 -306.476694065 Force two-norm initial, final = 0.441835 9.65124e-07 Force max component initial, final = 0.407886 2.62815e-07 Final line search alpha, max atom move = 1 2.62815e-07 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6646 | 0.6646 | 0.6646 | 0.0 | 87.68 Neigh | 0.007833 | 0.007833 | 0.007833 | 0.0 | 1.03 Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 2.70 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.06412 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 914727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914727 -306.48426 -306.48426 -220.17664 -396.21885 -41.818939 -222.49214 -306.48426 0 914800 -306.48595 -306.48595 0.099761358 7.2451209 -11.050458 4.1046213 -306.48595 0 914900 -306.48602 -306.48602 -1.5208288 -0.1148863 -3.6117306 -0.83586954 -306.48602 0 915000 -306.48602 -306.48602 0.18720289 0.20974858 0.37965424 -0.027794155 -306.48602 0 915100 -306.48602 -306.48602 -0.28646789 -0.24004811 -0.47982963 -0.13952594 -306.48602 0 915200 -306.48602 -306.48602 0.037103274 0.075568635 0.0060091169 0.02973207 -306.48602 0 915300 -306.48602 -306.48602 0.11717842 0.082337598 0.22797855 0.041219121 -306.48602 0 915400 -306.48602 -306.48602 0.13357861 0.14227014 0.12458884 0.13387685 -306.48602 0 915500 -306.48602 -306.48602 0.0016381841 0.0028521677 -0.015730371 0.017792755 -306.48602 0 915600 -306.48602 -306.48602 -0.00055058793 -0.00054545745 -0.00031339494 -0.00079291139 -306.48602 0 915700 -306.48602 -306.48602 1.2789953e-05 2.5860007e-05 7.2947609e-06 5.2150911e-06 -306.48602 0 915732 -306.48602 -306.48602 5.6621559e-09 -1.6416126e-07 -1.3582495e-08 1.9473023e-07 -306.48602 0 Loop time of 0.890002 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.48425988 -306.4860216 -306.4860216 Force two-norm initial, final = 0.552242 3.27985e-09 Force max component initial, final = 0.468545 7.31145e-10 Final line search alpha, max atom move = 1 7.31145e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7773 | 0.7773 | 0.7773 | 0.0 | 87.34 Neigh | 0.0088706 | 0.0088706 | 0.0088706 | 0.0 | 1.00 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 2.74 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.10 Other | | 0.07835 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 915732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915732 -306.49946 -306.49946 -238.88651 -375.14104 -51.562708 -289.95578 -306.49946 0 915800 -306.50164 -306.50164 -10.014864 -8.4255247 -12.506107 -9.1129607 -306.50164 0 915900 -306.50175 -306.50175 -0.47100948 -2.4364268 2.9618446 -1.9384462 -306.50175 0 916000 -306.50175 -306.50175 0.5099303 0.38163546 0.4649885 0.68316693 -306.50175 0 916100 -306.50175 -306.50175 -0.071974533 -0.073460669 -0.065509782 -0.076953147 -306.50175 0 916200 -306.50175 -306.50175 -3.4670354e-05 -2.0002446e-05 1.8962045e-05 -0.00010297066 -306.50175 0 916300 -306.50175 -306.50175 -6.8701671e-06 -6.6588656e-06 -7.5990303e-06 -6.3526055e-06 -306.50175 0 916400 -306.50175 -306.50175 -6.0861599e-09 -1.3491309e-08 2.1195493e-08 -2.5962663e-08 -306.50175 0 916500 -306.50175 -306.50175 1.3369311e-09 2.870577e-09 -4.240537e-10 1.56427e-09 -306.50175 0 916536 -306.50175 -306.50175 -1.3235085e-09 8.2473632e-10 8.1947152e-10 -5.6147333e-09 -306.50175 0 Loop time of 0.695628 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499461537 -306.501751802 -306.501751802 Force two-norm initial, final = 0.577964 7.46499e-12 Force max component initial, final = 0.443428 6.63663e-12 Final line search alpha, max atom move = 1 6.63663e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59007 | 0.59007 | 0.59007 | 0.0 | 84.83 Neigh | 0.024875 | 0.024875 | 0.024875 | 0.0 | 3.58 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 2.91 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.05959 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 62 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 : 916536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916536 -306.51816 -306.51816 -211.46172 -281.11416 -58.805108 -294.46588 -306.51816 0 916600 -306.52008 -306.52008 -6.1253117 -10.022021 17.729204 -26.083118 -306.52008 0 916700 -306.52017 -306.52017 3.5570337 4.1157927 10.714033 -4.1587248 -306.52017 0 916800 -306.52019 -306.52019 1.5190317 1.4329074 1.5008155 1.6233722 -306.52019 0 916900 -306.52019 -306.52019 1.9932354 2.1296061 1.4369199 2.4131802 -306.52019 0 917000 -306.52019 -306.52019 0.1032733 0.18577267 0.08721599 0.036831244 -306.52019 0 917100 -306.52019 -306.52019 -0.0012147779 -0.038827767 0.00605937 0.029124063 -306.52019 0 917200 -306.52019 -306.52019 -0.019549093 -0.015930447 -0.020661157 -0.022055675 -306.52019 0 917300 -306.52019 -306.52019 -6.9191518e-05 -0.00046259071 0.00029851837 -4.3502216e-05 -306.52019 0 917304 -306.52019 -306.52019 -0.00066770197 0.002250497 -0.001158784 -0.0030948189 -306.52019 0 Loop time of 0.648653 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.51816434 -306.520188992 -306.520188992 Force two-norm initial, final = 0.50005 4.93528e-06 Force max component initial, final = 0.347897 3.6566e-06 Final line search alpha, max atom move = 1 3.6566e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54393 | 0.54393 | 0.54393 | 0.0 | 83.86 Neigh | 0.030987 | 0.030987 | 0.030987 | 0.0 | 4.78 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 3.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.05348 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 917304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917304 -306.53421 -306.53421 -137.4218 -133.67141 -60.63713 -217.95686 -306.53421 0 917400 -306.53519 -306.53519 2.4567483 2.7843721 3.0946755 1.4911973 -306.53519 0 917500 -306.53522 -306.53522 -1.4313475 -0.54402033 -1.4392385 -2.3107837 -306.53522 0 917600 -306.53522 -306.53522 -2.9857272 -3.6516792 -2.4752723 -2.8302301 -306.53522 0 917700 -306.53522 -306.53522 0.07468301 0.59994331 -0.43370769 0.057813403 -306.53522 0 917800 -306.53522 -306.53522 -0.00081068496 0.010672948 -0.0066383401 -0.0064666631 -306.53522 0 917900 -306.53522 -306.53522 0.00045750037 0.00091756746 0.0068128417 -0.0063579081 -306.53522 0 918000 -306.53522 -306.53522 2.7611373e-06 -0.00012934188 8.5815788e-05 5.1809502e-05 -306.53522 0 918100 -306.53522 -306.53522 1.3729297e-09 9.0695801e-09 -4.1576246e-08 3.6625455e-08 -306.53522 0 918200 -306.53522 -306.53522 -2.4405328e-09 2.6091847e-08 1.6670892e-08 -5.0084338e-08 -306.53522 0 918265 -306.53522 -306.53522 -1.7796626e-09 -2.7988688e-09 -4.4624569e-09 1.9223378e-09 -306.53522 0 Loop time of 0.807412 on 1 procs for 961 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.534205099 -306.535222678 -306.535222678 Force two-norm initial, final = 0.321502 8.11649e-12 Force max component initial, final = 0.257391 5.26761e-12 Final line search alpha, max atom move = 1 5.26761e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68463 | 0.68463 | 0.68463 | 0.0 | 84.79 Neigh | 0.030478 | 0.030478 | 0.030478 | 0.0 | 3.77 Comm | 0.0235 | 0.0235 | 0.0235 | 0.0 | 2.91 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.06779 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 918265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918265 -306.53988 -306.53988 -35.890412 10.409737 -53.362766 -64.718207 -306.53988 0 918300 -306.53998 -306.53998 5.7133534 8.1028485 1.7172524 7.3199592 -306.53998 0 918400 -306.54001 -306.54001 -1.1697068 0.38902357 -3.7962248 -0.10191909 -306.54001 0 918500 -306.54001 -306.54001 -0.71080478 -0.68850682 -0.75484589 -0.68906164 -306.54001 0 918600 -306.54001 -306.54001 -0.46907468 -0.61743058 -0.29394238 -0.49585106 -306.54001 0 918700 -306.54001 -306.54001 -0.043932773 0.0080189934 -0.05972917 -0.080088141 -306.54001 0 918800 -306.54001 -306.54001 -0.013759063 -0.010827631 -0.020439236 -0.010010323 -306.54001 0 918900 -306.54001 -306.54001 -0.0010596893 -0.00088126774 -0.0022692934 -2.8506825e-05 -306.54001 0 919000 -306.54001 -306.54001 -0.018795698 -0.018924016 -0.019899998 -0.017563079 -306.54001 0 919058 -306.54001 -306.54001 3.7633267e-07 1.8474573e-06 2.3474637e-06 -3.0659229e-06 -306.54001 0 Loop time of 0.68301 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.539876554 -306.540011798 -306.540011798 Force two-norm initial, final = 0.104412 4.30744e-08 Force max component initial, final = 0.0764047 8.81736e-09 Final line search alpha, max atom move = 1 8.81736e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58952 | 0.58952 | 0.58952 | 0.0 | 86.31 Neigh | 0.013558 | 0.013558 | 0.013558 | 0.0 | 1.99 Comm | 0.019279 | 0.019279 | 0.019279 | 0.0 | 2.82 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.05969 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 919058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919058 -306.52906 -306.52906 67.866491 93.216302 -27.549198 137.93237 -306.52906 0 919100 -306.52945 -306.52945 20.438359 7.7717574 23.24995 30.29337 -306.52945 0 919200 -306.52948 -306.52948 -0.43283899 -0.41796568 -0.48284877 -0.39770252 -306.52948 0 919300 -306.52949 -306.52949 -1.1117351 -1.3550675 -1.2594078 -0.7207299 -306.52949 0 919400 -306.52949 -306.52949 0.0024949751 -0.025915872 -0.0011436656 0.034544463 -306.52949 0 919500 -306.52949 -306.52949 -0.0055138 -0.027515106 -0.034585495 0.045559201 -306.52949 0 919600 -306.52949 -306.52949 -0.0092691244 -0.017096202 -0.011967808 0.0012566361 -306.52949 0 919700 -306.52949 -306.52949 -0.0005104245 -0.0005635377 -0.00057739991 -0.00039033589 -306.52949 0 919800 -306.52949 -306.52949 0.00041953873 0.00020969156 0.00054955347 0.00049937116 -306.52949 0 919900 -306.52949 -306.52949 -8.7810908e-08 -9.3906217e-08 -7.5430954e-08 -9.4095552e-08 -306.52949 0 920000 -306.52949 -306.52949 -8.7040482e-09 -1.6832293e-08 -3.6150198e-09 -5.6648319e-09 -306.52949 0 920012 -306.52949 -306.52949 -5.270038e-10 -1.3757822e-09 4.7075775e-10 -6.7598697e-10 -306.52949 0 Loop time of 0.789141 on 1 procs for 954 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.529058266 -306.529487838 -306.529487838 Force two-norm initial, final = 0.206939 2.80726e-12 Force max component initial, final = 0.162826 1.62427e-12 Final line search alpha, max atom move = 1 1.62427e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67933 | 0.67933 | 0.67933 | 0.0 | 86.09 Neigh | 0.018334 | 0.018334 | 0.018334 | 0.0 | 2.32 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 2.85 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.10 Other | | 0.06802 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 920012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920012 -306.50071 -306.50071 174.17242 144.82408 22.871196 354.82199 -306.50071 0 920100 -306.5031 -306.5031 -2.4107184 8.6617134 -9.2121138 -6.6817548 -306.5031 0 920200 -306.50314 -306.50314 0.32299489 -1.4755515 3.8305334 -1.3859973 -306.50314 0 920300 -306.50314 -306.50314 -0.25769873 0.10471906 -0.39934212 -0.47847313 -306.50314 0 920400 -306.50314 -306.50314 -0.35795476 -0.21468613 -0.48727528 -0.37190288 -306.50314 0 920500 -306.50314 -306.50314 -0.04865121 -0.16971641 0.12922654 -0.10546376 -306.50314 0 920600 -306.50314 -306.50314 -0.011321869 -0.013077208 -0.016399803 -0.0044885952 -306.50314 0 920700 -306.50314 -306.50314 -0.005460837 -0.0054178654 -0.0040989862 -0.0068656595 -306.50314 0 920800 -306.50314 -306.50314 0.0054302522 0.0053582422 0.0056494002 0.0052831141 -306.50314 0 920837 -306.50314 -306.50314 0.00064991094 0.00075045259 0.00064662577 0.00055265446 -306.50314 0 Loop time of 0.708092 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.500708761 -306.50314115 -306.50314115 Force two-norm initial, final = 0.47315 1.83605e-06 Force max component initial, final = 0.418925 8.8645e-07 Final line search alpha, max atom move = 1 8.8645e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59895 | 0.59895 | 0.59895 | 0.0 | 84.59 Neigh | 0.026963 | 0.026963 | 0.026963 | 0.0 | 3.81 Comm | 0.02098 | 0.02098 | 0.02098 | 0.0 | 2.96 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.06031 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 920837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920837 -306.46075 -306.46075 262.02385 173.31536 81.008518 531.74768 -306.46075 0 920900 -306.4658 -306.4658 -205.11094 -129.31418 -253.62945 -232.38919 -306.4658 0 921000 -306.46625 -306.46625 -13.992149 -18.101752 -21.280321 -2.5943749 -306.46625 0 921100 -306.46626 -306.46626 -0.083365805 -0.088611968 -0.18008769 0.018602242 -306.46626 0 921200 -306.46626 -306.46626 0.11307895 0.35858588 0.060390051 -0.079739073 -306.46626 0 921300 -306.46626 -306.46626 -0.0090716459 -0.010922582 -0.0034491716 -0.012843184 -306.46626 0 921400 -306.46626 -306.46626 0.00011334426 0.00012677098 7.9651799e-05 0.00013360999 -306.46626 0 921500 -306.46626 -306.46626 -1.3678799e-05 -1.9785173e-05 6.4767858e-05 -8.6019081e-05 -306.46626 0 921600 -306.46626 -306.46626 2.6975295e-07 2.6724275e-07 3.4631635e-07 1.9569975e-07 -306.46626 0 921700 -306.46626 -306.46626 3.2863571e-10 -1.0203829e-09 -8.9266041e-11 2.0955561e-09 -306.46626 0 921759 -306.46626 -306.46626 -2.45031e-09 -4.3200531e-09 -1.9632423e-09 -1.0676345e-09 -306.46626 0 Loop time of 0.776801 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.460745172 -306.466260961 -306.466260961 Force two-norm initial, final = 0.698874 6.13888e-12 Force max component initial, final = 0.628064 5.1066e-12 Final line search alpha, max atom move = 1 5.1066e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65261 | 0.65261 | 0.65261 | 0.0 | 84.01 Neigh | 0.03577 | 0.03577 | 0.03577 | 0.0 | 4.60 Comm | 0.022283 | 0.022283 | 0.022283 | 0.0 | 2.87 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.0652 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 921759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921759 -306.419 -306.419 310.55655 180.09758 129.38861 622.18346 -306.419 0 921800 -306.42623 -306.42623 -0.10814046 -10.933311 12.010978 -1.4020887 -306.42623 0 921900 -306.42692 -306.42692 -0.30607529 -0.52542353 -0.18711227 -0.20569007 -306.42692 0 922000 -306.42692 -306.42692 -0.56096243 -0.19320543 -0.26589186 -1.22379 -306.42692 0 922100 -306.42692 -306.42692 -0.68962546 -0.71920624 -1.2375787 -0.11209145 -306.42692 0 922200 -306.42692 -306.42692 -0.1159427 -0.12349816 -0.12593034 -0.098399601 -306.42692 0 922300 -306.42692 -306.42692 -0.16785439 0.19071654 -0.39552786 -0.29875185 -306.42692 0 922400 -306.42692 -306.42692 -0.051063623 -0.052636141 -0.049125482 -0.051429247 -306.42692 0 922500 -306.42692 -306.42692 0.29001325 0.24990429 0.31305652 0.30707894 -306.42692 0 922600 -306.42692 -306.42692 -0.00010221428 0.00019556288 -2.1683533e-05 -0.00048052218 -306.42692 0 922700 -306.42692 -306.42692 6.3780682e-06 8.8839084e-06 8.2616017e-06 1.9886943e-06 -306.42692 0 922755 -306.42692 -306.42692 1.0381038e-05 1.0499388e-05 9.3169421e-06 1.1326785e-05 -306.42692 0 Loop time of 0.870908 on 1 procs for 996 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.418996257 -306.426924644 -306.426924644 Force two-norm initial, final = 0.821071 2.14391e-08 Force max component initial, final = 0.735327 1.3383e-08 Final line search alpha, max atom move = 1 1.3383e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72169 | 0.72169 | 0.72169 | 0.0 | 82.87 Neigh | 0.047534 | 0.047534 | 0.047534 | 0.0 | 5.46 Comm | 0.027107 | 0.027107 | 0.027107 | 0.0 | 3.11 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.10 Other | | 0.07353 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922755 -306.38299 -306.38299 315.39495 170.24307 158.68424 617.25753 -306.38299 0 922800 -306.39087 -306.39087 -98.69335 -165.09679 -68.009995 -62.973268 -306.39087 0 922900 -306.3914 -306.3914 8.0257615 3.1721817 15.432403 5.4726995 -306.3914 0 923000 -306.39143 -306.39143 -0.38383725 -0.42008372 -0.39608648 -0.33534155 -306.39143 0 923100 -306.39143 -306.39143 -0.73307298 -0.7811191 -0.4046419 -1.0134579 -306.39143 0 923200 -306.39143 -306.39143 -0.18989385 -0.18621183 -0.17957622 -0.20389351 -306.39143 0 923300 -306.39143 -306.39143 -0.0090840661 -0.0086581925 -0.0051095915 -0.013484414 -306.39143 0 923400 -306.39143 -306.39143 -0.04756765 -0.055309524 -0.061751515 -0.025641911 -306.39143 0 923500 -306.39143 -306.39143 -0.009290048 -0.029480625 0.012011568 -0.010401087 -306.39143 0 923600 -306.39143 -306.39143 -9.6542222e-06 -4.0224043e-05 0.00010931575 -9.8054368e-05 -306.39143 0 923700 -306.39143 -306.39143 -2.098776e-06 5.8775971e-06 -6.882238e-06 -5.2916871e-06 -306.39143 0 923800 -306.39143 -306.39143 1.6385583e-08 4.2822211e-08 6.7803701e-08 -6.1469164e-08 -306.39143 0 923886 -306.39143 -306.39143 1.8332758e-09 4.2233422e-09 -1.6116049e-09 2.8880899e-09 -306.39143 0 Loop time of 0.957855 on 1 procs for 1131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.382991596 -306.391428359 -306.391428359 Force two-norm initial, final = 0.826664 6.5418e-12 Force max component initial, final = 0.730026 4.99942e-12 Final line search alpha, max atom move = 1 4.99942e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81789 | 0.81789 | 0.81789 | 0.0 | 85.39 Neigh | 0.027153 | 0.027153 | 0.027153 | 0.0 | 2.83 Comm | 0.028544 | 0.028544 | 0.028544 | 0.0 | 2.98 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.11 Other | | 0.08303 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 923886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923886 -306.35498 -306.35498 288.77821 148.96772 167.70982 549.65708 -306.35498 0 923900 -306.36113 -306.36113 -27.201809 39.984081 -14.42531 -107.1642 -306.36113 0 924000 -306.36237 -306.36237 -13.4149 -5.4730411 -18.587659 -16.184001 -306.36237 0 924100 -306.36243 -306.36243 0.68769489 4.1872148 -0.34803564 -1.7760945 -306.36243 0 924200 -306.36243 -306.36243 0.16186171 -0.128238 0.52110979 0.09271334 -306.36243 0 924300 -306.36243 -306.36243 -0.0014028536 -0.0015608239 -0.001531776 -0.0011159608 -306.36243 0 924400 -306.36243 -306.36243 -4.2638276e-06 -6.881457e-06 -2.0874143e-06 -3.8226117e-06 -306.36243 0 924500 -306.36243 -306.36243 -2.5513102e-08 -4.7235615e-08 -1.9767634e-08 -9.5360572e-09 -306.36243 0 924600 -306.36243 -306.36243 -1.0117353e-08 2.1900924e-08 3.4265041e-08 -8.6518025e-08 -306.36243 0 924700 -306.36243 -306.36243 -1.8801388e-09 -1.7902794e-09 -1.6020001e-09 -2.2481369e-09 -306.36243 0 924706 -306.36243 -306.36243 -1.908046e-09 1.4887794e-10 -1.9271017e-09 -3.9459143e-09 -306.36243 0 Loop time of 0.735359 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.354979348 -306.362431343 -306.362431343 Force two-norm initial, final = 0.752624 6.86063e-12 Force max component initial, final = 0.650529 4.66986e-12 Final line search alpha, max atom move = 1 4.66986e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61309 | 0.61309 | 0.61309 | 0.0 | 83.37 Neigh | 0.035353 | 0.035353 | 0.035353 | 0.0 | 4.81 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 3.00 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.10 Other | | 0.06397 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 924706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924706 -306.33409 -306.33409 248.80745 122.14528 160.0339 464.24317 -306.33409 0 924800 -306.33999 -306.33999 -8.4751804 -29.204776 0.53020328 3.2490315 -306.33999 0 924900 -306.34007 -306.34007 2.3472291 1.2526402 5.3263924 0.46265482 -306.34007 0 925000 -306.34008 -306.34008 1.8650459 0.49644007 4.2411892 0.8575085 -306.34008 0 925100 -306.34008 -306.34008 -1.2064417 -5.0853786 1.3939679 0.072085631 -306.34008 0 925200 -306.34009 -306.34009 -0.048545073 -0.068309212 -0.091167143 0.013841138 -306.34009 0 925300 -306.34009 -306.34009 -0.10884739 -0.17394727 -0.21695864 0.064363739 -306.34009 0 925400 -306.34009 -306.34009 -0.049499562 -0.07738342 -0.097669492 0.026554225 -306.34009 0 925473 -306.34009 -306.34009 0.00044790133 -0.0023527305 0.00049355215 0.0032028823 -306.34009 0 Loop time of 0.673622 on 1 procs for 767 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.334091083 -306.340085508 -306.340085508 Force two-norm initial, final = 0.650639 4.98276e-06 Force max component initial, final = 0.549774 3.7931e-06 Final line search alpha, max atom move = 1 3.7931e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55925 | 0.55925 | 0.55925 | 0.0 | 83.02 Neigh | 0.036862 | 0.036862 | 0.036862 | 0.0 | 5.47 Comm | 0.020097 | 0.020097 | 0.020097 | 0.0 | 2.98 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.11 Other | | 0.05657 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 925473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925473 -306.31897 -306.31897 211.23944 100.69741 140.05974 392.96115 -306.31897 0 925500 -306.32334 -306.32334 5.82893 -19.297053 16.755561 20.028282 -306.32334 0 925600 -306.32362 -306.32362 -7.2732248 -7.2951187 -5.7096644 -8.8148913 -306.32362 0 925700 -306.32363 -306.32363 0.70161984 0.52370854 0.029798713 1.5513523 -306.32363 0 925800 -306.32363 -306.32363 0.15786243 0.13789041 0.10404641 0.23165047 -306.32363 0 925900 -306.32363 -306.32363 0.049076027 0.0461335 0.046540468 0.054554114 -306.32363 0 925921 -306.32363 -306.32363 -0.0003405879 0.00020737188 -0.00067905024 -0.00055008534 -306.32363 0 Loop time of 0.430859 on 1 procs for 448 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.31896763 -306.323627452 -306.323627452 Force two-norm initial, final = 0.558606 8.38535e-06 Force max component initial, final = 0.465595 1.59818e-06 Final line search alpha, max atom move = 1 1.59818e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34656 | 0.34656 | 0.34656 | 0.0 | 80.44 Neigh | 0.034062 | 0.034062 | 0.034062 | 0.0 | 7.91 Comm | 0.013438 | 0.013438 | 0.013438 | 0.0 | 3.12 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.11 Other | | 0.03625 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 925921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925921 -306.30846 -306.30846 190.25483 106.80009 111.73959 352.2248 -306.30846 0 926000 -306.31207 -306.31207 -2.6385693 -5.7008397 0.89527897 -3.1101473 -306.31207 0 926100 -306.3121 -306.3121 0.25433749 -1.0103767 0.98813986 0.78524937 -306.3121 0 926200 -306.3121 -306.3121 0.44413642 0.35897459 0.54265641 0.43077828 -306.3121 0 926300 -306.31211 -306.31211 -0.46551367 -0.52734234 0.28960364 -1.1588023 -306.31211 0 926400 -306.31211 -306.31211 0.015571976 -0.19002009 -0.00073148372 0.2374675 -306.31211 0 926500 -306.31211 -306.31211 -0.021639065 -0.067752954 -0.087030813 0.089866572 -306.31211 0 926600 -306.31211 -306.31211 -0.0090114172 -0.017184618 0.0089443529 -0.018793986 -306.31211 0 926700 -306.31211 -306.31211 -1.5448378e-06 -1.67218e-05 -4.8237388e-05 6.0324674e-05 -306.31211 0 926800 -306.31211 -306.31211 -3.0066031e-06 -3.4868994e-06 -2.0281783e-06 -3.5047315e-06 -306.31211 0 926841 -306.31211 -306.31211 -1.0246061e-08 -5.5133554e-08 5.0261639e-08 -2.5866268e-08 -306.31211 0 Loop time of 0.789199 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.30845698 -306.31210512 -306.31210512 Force two-norm initial, final = 0.50103 9.72271e-11 Force max component initial, final = 0.417505 6.53766e-11 Final line search alpha, max atom move = 1 6.53766e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66729 | 0.66729 | 0.66729 | 0.0 | 84.55 Neigh | 0.030295 | 0.030295 | 0.030295 | 0.0 | 3.84 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 2.91 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.10 Other | | 0.0677 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 926841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926841 -306.31211 -306.31211 -0.067190693 -0.062094802 0.078685719 -0.218163 -306.31211 0 926900 -306.31211 -306.31211 8.4606809e-05 0.00029421609 4.7561053e-05 -8.7956719e-05 -306.31211 0 927000 -306.31211 -306.31211 1.8694593e-06 2.0060425e-06 1.9610503e-06 1.6412851e-06 -306.31211 0 927100 -306.31211 -306.31211 1.2717869e-09 3.6198712e-09 2.8238221e-09 -2.6283326e-09 -306.31211 0 927200 -306.31211 -306.31211 1.2327908e-09 6.6827024e-12 -1.9608055e-09 5.6524953e-09 -306.31211 0 927202 -306.31211 -306.31211 8.9941411e-09 1.0745674e-08 1.2779457e-08 3.457292e-09 -306.31211 0 Loop time of 0.282671 on 1 procs for 361 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 = -306.312113587 -306.312113588 -306.312113588 Force two-norm initial, final = 0.000290074 2.12041e-11 Force max component initial, final = 0.000258693 1.51536e-11 Final line search alpha, max atom move = 1 1.51536e-11 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25007 | 0.25007 | 0.25007 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007756 | 0.007756 | 0.007756 | 0.0 | 2.74 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.11 Other | | 0.02447 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor 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 : 927202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927202 -306.30163 -306.30163 181.8026 130.00319 78.484916 336.91968 -306.30163 0 927300 -306.30451 -306.30451 -0.81594526 -0.4284213 -1.4580044 -0.56141009 -306.30451 0 927400 -306.30452 -306.30452 0.045359195 -0.17710888 0.089406468 0.22378 -306.30452 0 927500 -306.30452 -306.30452 0.12158957 0.028086863 0.14418337 0.19249848 -306.30452 0 927600 -306.30452 -306.30452 -0.0078999488 -0.0093495936 0.013969569 -0.028319822 -306.30452 0 927700 -306.30452 -306.30452 -0.0035264852 0.056134854 -0.027404534 -0.039309775 -306.30452 0 927800 -306.30452 -306.30452 -3.6176832e-06 6.6137101e-06 7.7055321e-06 -2.5172292e-05 -306.30452 0 927900 -306.30452 -306.30452 -8.6476214e-07 -5.189157e-06 1.6713166e-05 -1.4118295e-05 -306.30452 0 927970 -306.30452 -306.30452 -6.8219161e-08 -3.8355632e-07 -9.1102195e-07 1.0899208e-06 -306.30452 0 Loop time of 0.645543 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 = -306.301633869 -306.304519495 -306.304519495 Force two-norm initial, final = 0.475033 1.75363e-09 Force max component initial, final = 0.399513 1.2925e-09 Final line search alpha, max atom move = 1 1.2925e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55295 | 0.55295 | 0.55295 | 0.0 | 85.66 Neigh | 0.018112 | 0.018112 | 0.018112 | 0.0 | 2.81 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 2.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.05452 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 927970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927970 -306.2977 -306.2977 168.58064 142.02854 42.819358 320.89402 -306.2977 0 928000 -306.29974 -306.29974 -40.020667 -25.071696 -76.627592 -18.362713 -306.29974 0 928100 -306.29987 -306.29987 16.294545 24.214718 18.915012 5.7539036 -306.29987 0 928200 -306.29988 -306.29988 0.56481065 0.7707824 0.30677138 0.61687815 -306.29988 0 928300 -306.29988 -306.29988 0.21669175 0.11842646 0.27501068 0.25663811 -306.29988 0 928400 -306.29988 -306.29988 -0.13126193 -0.13559233 -0.12177646 -0.136417 -306.29988 0 928500 -306.29988 -306.29988 0.00098033065 0.0024694312 -0.00045050798 0.00092206869 -306.29988 0 928600 -306.29988 -306.29988 -2.894087e-05 4.4707783e-06 3.3911813e-05 -0.0001252052 -306.29988 0 928700 -306.29988 -306.29988 -5.2421211e-06 -4.8619754e-06 -5.1893612e-06 -5.6750268e-06 -306.29988 0 928800 -306.29988 -306.29988 3.6835413e-09 1.5389882e-08 8.0979198e-09 -1.2437178e-08 -306.29988 0 928821 -306.29988 -306.29988 4.9066074e-10 -6.5419158e-10 -1.1854733e-10 2.2447211e-09 -306.29988 0 Loop time of 0.734336 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297698653 -306.299878491 -306.299878491 Force two-norm initial, final = 0.447623 3.89646e-12 Force max component initial, final = 0.380644 2.66282e-12 Final line search alpha, max atom move = 1 2.66282e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62405 | 0.62405 | 0.62405 | 0.0 | 84.98 Neigh | 0.024945 | 0.024945 | 0.024945 | 0.0 | 3.40 Comm | 0.021671 | 0.021671 | 0.021671 | 0.0 | 2.95 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.10 Other | | 0.06274 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 928821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928821 -306.29545 -306.29545 134.67137 123.9697 7.1908471 272.85357 -306.29545 0 928900 -306.29686 -306.29686 -3.330485 -0.86200574 -1.2807786 -7.8486707 -306.29686 0 929000 -306.29688 -306.29688 1.5961073 2.5561693 1.558031 0.67412168 -306.29688 0 929100 -306.29688 -306.29688 0.069029323 0.066291458 -0.015311688 0.1561082 -306.29688 0 929200 -306.29688 -306.29688 -0.049778172 -0.1027813 -0.067289448 0.020736232 -306.29688 0 929300 -306.29688 -306.29688 -0.00012047253 0.00059472985 -0.00046179899 -0.00049434845 -306.29688 0 929335 -306.29688 -306.29688 1.6315736e-05 -0.00010471245 -0.00090407096 0.0010577306 -306.29688 0 Loop time of 0.492334 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295445182 -306.296877654 -306.296877654 Force two-norm initial, final = 0.377556 1.69112e-06 Force max component initial, final = 0.323761 1.25511e-06 Final line search alpha, max atom move = 1 1.25511e-06 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39491 | 0.39491 | 0.39491 | 0.0 | 80.21 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 8.23 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 3.16 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.04082 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929335 -306.29333 -306.29333 91.456381 88.267081 -22.384857 208.48692 -306.29333 0 929400 -306.29411 -306.29411 -23.354446 -21.335548 -24.772471 -23.955319 -306.29411 0 929500 -306.29414 -306.29414 -0.11039288 -0.42242269 0.057726501 0.033517545 -306.29414 0 929600 -306.29414 -306.29414 0.15815736 0.1081804 0.16590295 0.20038874 -306.29414 0 929700 -306.29414 -306.29414 0.0042918427 0.0043892921 0.0039878466 0.0044983894 -306.29414 0 929800 -306.29414 -306.29414 2.7129633e-06 2.8081772e-06 2.5869604e-06 2.7437524e-06 -306.29414 0 929900 -306.29414 -306.29414 3.5542838e-09 6.3382166e-09 9.368766e-09 -5.0441311e-09 -306.29414 0 929923 -306.29414 -306.29414 -5.3823585e-10 1.6721092e-09 2.2610401e-09 -5.5478568e-09 -306.29414 0 Loop time of 0.510818 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293329482 -306.294143783 -306.294143783 Force two-norm initial, final = 0.286629 1.21268e-11 Force max component initial, final = 0.247447 6.58457e-12 Final line search alpha, max atom move = 1 6.58457e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43371 | 0.43371 | 0.43371 | 0.0 | 84.90 Neigh | 0.018983 | 0.018983 | 0.018983 | 0.0 | 3.72 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 2.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.10 Other | | 0.04316 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 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 : 929923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929923 -306.29071 -306.29071 55.705132 57.332375 -40.430847 150.21387 -306.29071 0 930000 -306.29111 -306.29111 -1.6389116 -5.7597405 2.0143191 -1.1713133 -306.29111 0 930100 -306.29112 -306.29112 0.084134633 -0.18640269 0.11427734 0.32452925 -306.29112 0 930200 -306.29112 -306.29112 0.079182 0.29423841 0.023351092 -0.080043498 -306.29112 0 930300 -306.29112 -306.29112 -0.41648396 -0.55935937 -0.31481569 -0.37527681 -306.29112 0 930400 -306.29112 -306.29112 -0.00066525329 -0.0037278102 -0.0030720096 0.0048040598 -306.29112 0 930461 -306.29112 -306.29112 -0.00064848644 -0.0010236296 -0.00044483839 -0.00047699129 -306.29112 0 Loop time of 0.478221 on 1 procs for 538 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.290707905 -306.291115425 -306.291115425 Force two-norm initial, final = 0.208195 1.48105e-06 Force max component initial, final = 0.178315 1.21517e-06 Final line search alpha, max atom move = 1 1.21517e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4053 | 0.4053 | 0.4053 | 0.0 | 84.75 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 3.64 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 2.98 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.04067 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 930461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930461 -306.28811 -306.28811 29.944482 40.515053 -46.250652 95.569045 -306.28811 0 930500 -306.28826 -306.28826 0.31546226 -0.73175512 1.4136607 0.26448125 -306.28826 0 930600 -306.28827 -306.28827 -0.070113229 -0.026933369 -0.10438855 -0.079017765 -306.28827 0 930700 -306.28827 -306.28827 -0.1182108 -0.10520706 -0.12597335 -0.123452 -306.28827 0 930800 -306.28827 -306.28827 -0.01601756 -0.011517011 -0.0064000741 -0.030135595 -306.28827 0 930900 -306.28827 -306.28827 -9.9072884e-07 -3.6573552e-06 -3.252694e-06 3.9378626e-06 -306.28827 0 931000 -306.28827 -306.28827 3.3589326e-09 3.1910959e-08 -5.1179917e-08 2.9345755e-08 -306.28827 0 Loop time of 0.45869 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.2881074 -306.28826676 -306.28826676 Force two-norm initial, final = 0.141257 1.32173e-10 Force max component initial, final = 0.11346 6.07697e-11 Final line search alpha, max atom move = 1 6.07697e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39851 | 0.39851 | 0.39851 | 0.0 | 86.88 Neigh | 0.0071607 | 0.0071607 | 0.0071607 | 0.0 | 1.56 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 2.78 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.03973 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 931000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931000 -306.28674 -306.28674 10.562924 36.241929 -43.456412 38.903256 -306.28674 0 931100 -306.28677 -306.28677 -0.32096202 -0.42292336 -0.23923699 -0.30072569 -306.28677 0 931200 -306.28677 -306.28677 0.062887446 0.20309535 -0.19903707 0.18460406 -306.28677 0 931300 -306.28677 -306.28677 -0.005724508 -0.032876878 -0.026260016 0.041963371 -306.28677 0 931400 -306.28677 -306.28677 -0.047816479 -0.020049828 -0.03540982 -0.08798979 -306.28677 0 931500 -306.28677 -306.28677 0.0019730322 0.0018786154 0.0014393948 0.0026010865 -306.28677 0 931600 -306.28677 -306.28677 -4.0638844e-07 4.2101394e-06 -2.5705856e-05 2.0276552e-05 -306.28677 0 931700 -306.28677 -306.28677 4.5163728e-07 7.1657318e-07 7.2350937e-07 -8.5170705e-08 -306.28677 0 931763 -306.28677 -306.28677 -8.4485223e-08 -4.7031883e-08 -6.5215957e-08 -1.4120783e-07 -306.28677 0 Loop time of 0.653301 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.286742123 -306.286772833 -306.286772833 Force two-norm initial, final = 0.0833828 1.98277e-10 Force max component initial, final = 0.0515947 1.6765e-10 Final line search alpha, max atom move = 1 1.6765e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57248 | 0.57248 | 0.57248 | 0.0 | 87.63 Neigh | 0.0046389 | 0.0046389 | 0.0046389 | 0.0 | 0.71 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 2.81 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.11 Other | | 0.057 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 931763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931763 -306.28756 -306.28756 -6.9481739 38.515815 -36.131746 -23.228591 -306.28756 0 931800 -306.28757 -306.28757 -3.378117 -7.1896767 -0.45586172 -2.4888127 -306.28757 0 931900 -306.28757 -306.28757 -0.75984904 -1.3064552 -1.1203289 0.14723699 -306.28757 0 932000 -306.28757 -306.28757 -0.54342761 -0.751564 -1.0260327 0.14731389 -306.28757 0 932100 -306.28757 -306.28757 -0.48495779 -0.81972861 -0.54355503 -0.091589725 -306.28757 0 932200 -306.28757 -306.28757 0.10861667 -0.038366005 0.08930882 0.2749072 -306.28757 0 932300 -306.28757 -306.28757 -0.0019909233 0.00034828734 -0.0056453905 -0.00067566682 -306.28757 0 932340 -306.28757 -306.28757 -4.9823607e-06 1.8456834e-05 5.1665562e-05 -8.5069479e-05 -306.28757 0 Loop time of 0.469336 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.287557778 -306.287572039 -306.287572039 Force two-norm initial, final = 0.0693444 2.25613e-07 Force max component initial, final = 0.0457299 1.01004e-07 Final line search alpha, max atom move = 1 1.01004e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41477 | 0.41477 | 0.41477 | 0.0 | 88.37 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.18 Comm | 0.013051 | 0.013051 | 0.013051 | 0.0 | 2.78 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.11 Other | | 0.04002 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 932340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932340 -306.29006 -306.29006 -32.364439 28.005358 -30.39021 -94.708463 -306.29006 0 932400 -306.29018 -306.29018 10.835336 10.074578 11.333319 11.098112 -306.29018 0 932500 -306.29018 -306.29018 1.1499427 1.3023273 1.1610753 0.98642529 -306.29018 0 932600 -306.29018 -306.29018 0.70387128 -0.17953814 1.6035152 0.68763681 -306.29018 0 932700 -306.29018 -306.29018 1.1009408 0.72665953 1.2327519 1.3434108 -306.29018 0 932800 -306.29018 -306.29018 -0.087840243 -0.080286539 -0.12747189 -0.055762303 -306.29018 0 932900 -306.29018 -306.29018 -0.015585943 -0.014157274 -0.010584068 -0.022016486 -306.29018 0 933000 -306.29018 -306.29018 -0.00025658703 -0.00010817961 -0.00085733906 0.00019575758 -306.29018 0 933100 -306.29018 -306.29018 3.7894025e-07 -5.0772835e-06 -9.0905872e-06 1.5304692e-05 -306.29018 0 933200 -306.29018 -306.29018 5.8397674e-08 7.4711945e-08 5.0256681e-07 -4.0208573e-07 -306.29018 0 933288 -306.29018 -306.29018 6.3749796e-09 -7.2515318e-09 -1.0656153e-08 3.7032624e-08 -306.29018 0 Loop time of 0.832675 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.290055172 -306.290182786 -306.290182786 Force two-norm initial, final = 0.1275 4.72635e-11 Force max component initial, final = 0.112446 4.39694e-11 Final line search alpha, max atom move = 1 4.39694e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72467 | 0.72467 | 0.72467 | 0.0 | 87.03 Neigh | 0.011568 | 0.011568 | 0.011568 | 0.0 | 1.39 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 2.77 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.11 Other | | 0.07232 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 933288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933288 -306.29308 -306.29308 -68.844634 -0.68623624 -29.706737 -176.14093 -306.29308 0 933300 -306.2934 -306.2934 1.2025593 -4.6482397 10.647789 -2.3918713 -306.2934 0 933400 -306.29349 -306.29349 0.70787298 2.5302701 0.75232598 -1.1589771 -306.29349 0 933500 -306.29349 -306.29349 0.080106345 0.08317234 0.06404663 0.093100064 -306.29349 0 933600 -306.29349 -306.29349 0.0080545761 0.0073322853 0.007785958 0.0090454849 -306.29349 0 933700 -306.29349 -306.29349 4.2875679e-05 4.7539062e-05 3.7763378e-05 4.3324597e-05 -306.29349 0 933800 -306.29349 -306.29349 5.1533892e-07 7.1822587e-07 2.6340932e-07 5.6438156e-07 -306.29349 0 933858 -306.29349 -306.29349 2.144766e-08 2.4725232e-08 2.1590667e-08 1.802708e-08 -306.29349 0 Loop time of 0.468345 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293077643 -306.29349062 -306.29349062 Force two-norm initial, final = 0.220719 4.58365e-11 Force max component initial, final = 0.209116 2.93489e-11 Final line search alpha, max atom move = 1 2.93489e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40074 | 0.40074 | 0.40074 | 0.0 | 85.56 Neigh | 0.014933 | 0.014933 | 0.014933 | 0.0 | 3.19 Comm | 0.013468 | 0.013468 | 0.013468 | 0.0 | 2.88 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.10 Other | | 0.03863 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 933858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933858 -306.2961 -306.2961 -118.54601 -48.213212 -38.445679 -268.97914 -306.2961 0 933900 -306.29699 -306.29699 2.7350255 -1.5486709 4.4017191 5.3520283 -306.29699 0 934000 -306.29705 -306.29705 -2.2126549 -2.3304642 -0.95359468 -3.3539058 -306.29705 0 934100 -306.29705 -306.29705 0.086269937 -0.6753929 0.78479076 0.14941195 -306.29705 0 934200 -306.29705 -306.29705 0.053698479 0.047794855 0.081364414 0.031936166 -306.29705 0 934300 -306.29705 -306.29705 -0.0001849272 0.010560311 -0.021196825 0.010081732 -306.29705 0 934400 -306.29705 -306.29705 -4.5684238e-05 -4.4471246e-05 -6.9805735e-05 -2.2775734e-05 -306.29705 0 934427 -306.29705 -306.29705 -1.4401446e-05 -9.5916623e-05 8.6058119e-06 4.4106473e-05 -306.29705 0 Loop time of 0.488232 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296103026 -306.297047898 -306.297047898 Force two-norm initial, final = 0.339688 1.36074e-07 Force max component initial, final = 0.319293 1.13832e-07 Final line search alpha, max atom move = 1 1.13832e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41516 | 0.41516 | 0.41516 | 0.0 | 85.03 Neigh | 0.01774 | 0.01774 | 0.01774 | 0.0 | 3.63 Comm | 0.014317 | 0.014317 | 0.014317 | 0.0 | 2.93 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.10 Other | | 0.04043 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 934427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934427 -306.29987 -306.29987 -178.68989 -105.52088 -57.993022 -372.55578 -306.29987 0 934500 -306.30158 -306.30158 -10.274556 -6.0456898 -6.7655912 -18.012387 -306.30158 0 934600 -306.30169 -306.30169 -5.4553724 -4.8490176 -7.8801646 -3.6369351 -306.30169 0 934700 -306.30169 -306.30169 0.88529823 0.39694297 1.6232114 0.63574031 -306.30169 0 934800 -306.30169 -306.30169 0.5694365 0.53108905 0.77088764 0.40633283 -306.30169 0 934900 -306.30169 -306.30169 0.08379629 0.021401771 0.2178819 0.012105199 -306.30169 0 935000 -306.30169 -306.30169 0.022666585 -0.0010083688 0.03948793 0.029520193 -306.30169 0 935100 -306.30169 -306.30169 0.0042800639 0.0061762746 0.011074487 -0.0044105699 -306.30169 0 935200 -306.30169 -306.30169 8.7304989e-06 -0.00011636495 -0.00012626321 0.00026881966 -306.30169 0 935300 -306.30169 -306.30169 5.1476706e-06 -2.6587215e-05 3.8510919e-05 3.5193083e-06 -306.30169 0 935385 -306.30169 -306.30169 -7.7319285e-09 5.2463785e-10 -1.4865761e-08 -8.8546619e-09 -306.30169 0 Loop time of 0.844453 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299868852 -306.301687462 -306.301687462 Force two-norm initial, final = 0.48019 8.03198e-11 Force max component initial, final = 0.442148 1.7636e-11 Final line search alpha, max atom move = 1 1.7636e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70744 | 0.70744 | 0.70744 | 0.0 | 83.78 Neigh | 0.041126 | 0.041126 | 0.041126 | 0.0 | 4.87 Comm | 0.025063 | 0.025063 | 0.025063 | 0.0 | 2.97 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.06982 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 935385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935385 -306.30666 -306.30666 -242.59284 -157.35556 -86.472649 -483.95033 -306.30666 0 935400 -306.30914 -306.30914 -136.00342 -86.557662 -144.25782 -177.19477 -306.30914 0 935500 -306.30977 -306.30977 17.234695 14.829284 20.152012 16.72279 -306.30977 0 935600 -306.30977 -306.30977 -0.52958817 -1.3291401 0.74033785 -0.99996228 -306.30977 0 935700 -306.30977 -306.30977 -0.14277349 0.052523414 -0.36768329 -0.1131606 -306.30977 0 935800 -306.30977 -306.30977 -0.54632382 -0.59660418 -0.4676233 -0.57474399 -306.30977 0 935900 -306.30977 -306.30977 -0.0036548655 0.00025112047 -0.0030284952 -0.0081872218 -306.30977 0 936000 -306.30977 -306.30977 -2.6593113e-05 -6.3079265e-06 0.00013219669 -0.0002056681 -306.30977 0 936100 -306.30977 -306.30977 1.9041755e-05 1.4930565e-05 2.4139823e-05 1.8054876e-05 -306.30977 0 936200 -306.30977 -306.30977 -2.5374079e-08 -3.0114529e-08 -1.786665e-08 -2.8141057e-08 -306.30977 0 936300 -306.30977 -306.30977 9.9381767e-09 6.7778826e-10 2.0062688e-08 9.0740534e-09 -306.30977 0 936353 -306.30977 -306.30977 -1.0214976e-09 -9.245623e-11 -9.408662e-10 -2.0311703e-09 -306.30977 0 Loop time of 0.844687 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306661308 -306.309774528 -306.309774528 Force two-norm initial, final = 0.631632 2.8747e-12 Force max component initial, final = 0.574161 2.40985e-12 Final line search alpha, max atom move = 1 2.40985e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72036 | 0.72036 | 0.72036 | 0.0 | 85.28 Neigh | 0.028368 | 0.028368 | 0.028368 | 0.0 | 3.36 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 2.89 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.07052 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 936353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936353 -306.32018 -306.32018 -298.48305 -188.01155 -117.32727 -590.11033 -306.32018 0 936400 -306.32439 -306.32439 -3.978904 83.704598 -24.218227 -71.423083 -306.32439 0 936500 -306.32487 -306.32487 -0.50104289 -1.0740922 0.65038805 -1.0794246 -306.32487 0 936600 -306.3249 -306.3249 0.37302942 0.48984106 -0.19541986 0.82466705 -306.3249 0 936700 -306.3249 -306.3249 0.0039053802 -0.0091496257 0.0038452592 0.017020507 -306.3249 0 936800 -306.3249 -306.3249 0.00019882121 -0.002856171 -0.010639292 0.014091926 -306.3249 0 936900 -306.3249 -306.3249 2.136333e-05 3.1287703e-05 -7.00645e-06 3.9808738e-05 -306.3249 0 936982 -306.3249 -306.3249 1.6024969e-07 3.0448384e-06 -3.3412601e-06 7.7717078e-07 -306.3249 0 Loop time of 0.568438 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320184363 -306.324896109 -306.324896109 Force two-norm initial, final = 0.771139 6.97199e-09 Force max component initial, final = 0.699793 3.95979e-09 Final line search alpha, max atom move = 1 3.95979e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44808 | 0.44808 | 0.44808 | 0.0 | 78.83 Neigh | 0.05918 | 0.05918 | 0.05918 | 0.0 | 10.41 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 3.18 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.04251 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 156 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936982 -306.34436 -306.34436 -332.03316 -189.00538 -140.23396 -666.86014 -306.34436 0 937000 -306.34934 -306.34934 6.4413491 5.5603107 8.5624951 5.2012416 -306.34934 0 937100 -306.35055 -306.35055 0.33859308 1.6389367 -3.5889258 2.9657684 -306.35055 0 937200 -306.35058 -306.35058 0.35188533 0.67929683 -0.47840154 0.85476069 -306.35058 0 937300 -306.35058 -306.35058 0.70659052 0.092541161 1.1598222 0.86740815 -306.35058 0 937400 -306.35058 -306.35058 -0.071019614 0.010462875 -0.64041643 0.41689471 -306.35058 0 937500 -306.35058 -306.35058 0.00049228664 -0.10630904 0.0015446093 0.10624129 -306.35058 0 937600 -306.35058 -306.35058 0.0001940975 0.00035852197 0.00041171058 -0.00018794005 -306.35058 0 937700 -306.35058 -306.35058 0.00090006999 0.000817007 0.00089006832 0.00099313464 -306.35058 0 937800 -306.35058 -306.35058 -2.2739666e-07 -2.1395777e-07 -2.2698386e-07 -2.4124835e-07 -306.35058 0 937859 -306.35058 -306.35058 -1.2439111e-09 -1.8957352e-09 -2.1116039e-09 2.7560587e-10 -306.35058 0 Loop time of 0.792755 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 = -306.3443561 -306.350582398 -306.350582398 Force two-norm initial, final = 0.867208 1.34734e-11 Force max component initial, final = 0.790371 2.50101e-12 Final line search alpha, max atom move = 1 2.50101e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66362 | 0.66362 | 0.66362 | 0.0 | 83.71 Neigh | 0.039596 | 0.039596 | 0.039596 | 0.0 | 4.99 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 2.96 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.10 Other | | 0.06513 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 937859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937859 -306.3816 -306.3816 -348.62633 -175.58326 -154.02993 -716.26579 -306.3816 0 937900 -306.38848 -306.38848 40.207143 -55.454338 -15.558594 191.63436 -306.38848 0 938000 -306.38906 -306.38906 -6.3010808 -3.0800368 -4.8434005 -10.979805 -306.38906 0 938100 -306.38913 -306.38913 -0.90970206 -0.67801044 -1.3137317 -0.73736404 -306.38913 0 938200 -306.38913 -306.38913 0.17085324 0.19585941 0.09137175 0.22532856 -306.38913 0 938300 -306.38913 -306.38913 0.012294683 0.0084833962 0.00023495041 0.028165703 -306.38913 0 938400 -306.38913 -306.38913 0.00090696559 0.0012332635 1.4847307e-05 0.0014727859 -306.38913 0 938500 -306.38913 -306.38913 1.4358691e-05 1.334763e-05 1.8759414e-05 1.0969029e-05 -306.38913 0 938600 -306.38913 -306.38913 1.2217753e-09 -9.1026824e-08 6.8877087e-08 2.5815063e-08 -306.38913 0 938676 -306.38913 -306.38913 -1.6983071e-08 -5.1770182e-08 7.5721164e-08 -7.4900194e-08 -306.38913 0 Loop time of 0.743238 on 1 procs for 817 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.381595517 -306.389127182 -306.389127182 Force two-norm initial, final = 0.927432 1.40779e-10 Force max component initial, final = 0.84842 8.9632e-11 Final line search alpha, max atom move = 1 8.9632e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61933 | 0.61933 | 0.61933 | 0.0 | 83.33 Neigh | 0.040634 | 0.040634 | 0.040634 | 0.0 | 5.47 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 2.90 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.06084 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 100 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 : 938676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938676 -306.43247 -306.43247 -363.20055 -172.27386 -162.93263 -754.39516 -306.43247 0 938700 -306.44008 -306.44008 -31.380832 99.937279 -29.075455 -165.00432 -306.44008 0 938800 -306.44111 -306.44111 -9.5992252 0.82247078 -25.62465 -3.995496 -306.44111 0 938900 -306.44115 -306.44115 0.53923548 -1.442916 2.6784471 0.38217536 -306.44115 0 939000 -306.44115 -306.44115 0.84336881 2.7510645 -0.79523106 0.57427296 -306.44115 0 939100 -306.44115 -306.44115 -0.098824558 -0.11083157 -0.086771521 -0.098870578 -306.44115 0 939200 -306.44115 -306.44115 0.0012080036 0.0007530142 0.0022666476 0.00060434904 -306.44115 0 939300 -306.44115 -306.44115 5.6370945e-07 1.3846887e-06 2.890595e-07 1.7380183e-08 -306.44115 0 939400 -306.44115 -306.44115 7.1542742e-07 7.1333858e-07 7.1367982e-07 7.1926386e-07 -306.44115 0 939500 -306.44115 -306.44115 1.0049493e-08 3.0275649e-08 1.8377092e-09 -1.9648795e-09 -306.44115 0 939591 -306.44115 -306.44115 -2.9625857e-08 -3.1514298e-08 -5.0708077e-08 -6.6551953e-09 -306.44115 0 Loop time of 0.812438 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.432468731 -306.441149873 -306.441149873 Force two-norm initial, final = 0.976438 7.35385e-11 Force max component initial, final = 0.893049 5.99884e-11 Final line search alpha, max atom move = 1 5.99884e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67292 | 0.67292 | 0.67292 | 0.0 | 82.83 Neigh | 0.048946 | 0.048946 | 0.048946 | 0.0 | 6.02 Comm | 0.024079 | 0.024079 | 0.024079 | 0.0 | 2.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.10 Other | | 0.06555 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939591 -306.49576 -306.49576 -371.22026 -169.95043 -166.84868 -776.86167 -306.49576 0 939600 -306.5021 -306.5021 -70.002749 -153.62084 -157.51637 101.12897 -306.5021 0 939700 -306.50504 -306.50504 -2.5689152 10.371184 -9.2231066 -8.8548228 -306.50504 0 939800 -306.50514 -306.50514 -1.2120912 -1.113635 -1.7857687 -0.73686988 -306.50514 0 939900 -306.50514 -306.50514 0.1146973 0.92139182 -0.99921425 0.42191432 -306.50514 0 940000 -306.50514 -306.50514 0.027915042 0.049608217 0.010284806 0.023852104 -306.50514 0 940100 -306.50514 -306.50514 0.0040176432 0.023616179 -0.025679455 0.014116206 -306.50514 0 940200 -306.50514 -306.50514 0.028207991 -0.032563791 0.080078829 0.037108935 -306.50514 0 940300 -306.50514 -306.50514 0.0054923649 0.006841907 0.0067492759 0.0028859116 -306.50514 0 940400 -306.50514 -306.50514 9.7615201e-06 2.6006051e-05 7.4336242e-06 -4.1551149e-06 -306.50514 0 940500 -306.50514 -306.50514 -1.9550167e-06 -2.26891e-06 -1.6658539e-06 -1.9302862e-06 -306.50514 0 940600 -306.50514 -306.50514 -6.5378652e-10 -3.3448086e-11 2.2840911e-08 -2.4768823e-08 -306.50514 0 940700 -306.50514 -306.50514 5.4738284e-09 1.6657804e-09 7.2810133e-09 7.4746915e-09 -306.50514 0 940735 -306.50514 -306.50514 -1.7765919e-09 -2.4578145e-09 -8.1425943e-10 -2.0577018e-09 -306.50514 0 Loop time of 1.03952 on 1 procs for 1144 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.495760333 -306.505140118 -306.505140118 Force two-norm initial, final = 1.00505 5.30046e-12 Force max component initial, final = 0.9191 2.90581e-12 Final line search alpha, max atom move = 1 2.90581e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86618 | 0.86618 | 0.86618 | 0.0 | 83.32 Neigh | 0.056306 | 0.056306 | 0.056306 | 0.0 | 5.42 Comm | 0.030044 | 0.030044 | 0.030044 | 0.0 | 2.89 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.10 Other | | 0.0857 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 134 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 : 940735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940735 -306.56779 -306.56779 -363.81943 -160.57438 -162.40243 -768.48148 -306.56779 0 940800 -306.57665 -306.57665 -7.1358059 -2.266683 -5.032199 -14.108536 -306.57665 0 940900 -306.57694 -306.57694 0.065494647 1.2044682 0.0044879556 -1.0124722 -306.57694 0 941000 -306.57695 -306.57695 -0.3606428 0.025620971 -0.49823745 -0.60931193 -306.57695 0 941100 -306.57695 -306.57695 0.060271791 0.034544623 0.15327176 -0.0070010145 -306.57695 0 941200 -306.57695 -306.57695 0.23121648 0.16873236 0.26041927 0.26449781 -306.57695 0 941300 -306.57695 -306.57695 -0.0019133502 -0.0026234633 0.0046963867 -0.007812974 -306.57695 0 941400 -306.57695 -306.57695 -0.00030625865 0.00028823373 -0.00047414267 -0.00073286702 -306.57695 0 941500 -306.57695 -306.57695 -3.2526497e-05 -9.7568051e-06 -6.6941836e-05 -2.0880851e-05 -306.57695 0 941600 -306.57695 -306.57695 -1.2068907e-08 -1.1558665e-07 4.1484358e-07 -3.3546365e-07 -306.57695 0 941670 -306.57695 -306.57695 -2.1684738e-09 -2.5764689e-09 -1.8919857e-09 -2.0369669e-09 -306.57695 0 Loop time of 0.864832 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.567792784 -306.576951921 -306.576951921 Force two-norm initial, final = 0.992286 7.26479e-12 Force max component initial, final = 0.908661 3.0443e-12 Final line search alpha, max atom move = 1 3.0443e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71454 | 0.71454 | 0.71454 | 0.0 | 82.62 Neigh | 0.052105 | 0.052105 | 0.052105 | 0.0 | 6.02 Comm | 0.026337 | 0.026337 | 0.026337 | 0.0 | 3.05 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.07089 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941670 -306.64174 -306.64174 -334.03713 -145.89901 -144.82627 -711.38611 -306.64174 0 941700 -306.64877 -306.64877 -124.48082 -111.71146 -104.40017 -157.33085 -306.64877 0 941800 -306.64944 -306.64944 -5.9806875 -7.9528285 -1.4554435 -8.5337905 -306.64944 0 941900 -306.64944 -306.64944 -3.8770166 -5.6292948 -1.9030124 -4.0987424 -306.64944 0 942000 -306.64944 -306.64944 -0.20359864 -0.12478564 -0.2638552 -0.22215508 -306.64944 0 942100 -306.64944 -306.64944 0.01155418 0.01421036 0.051341124 -0.030888944 -306.64944 0 942118 -306.64944 -306.64944 0.011904113 0.009868648 0.015496859 0.010346832 -306.64944 0 Loop time of 0.405566 on 1 procs for 448 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 = -306.641737507 -306.649444973 -306.649444973 Force two-norm initial, final = 0.91654 3.15198e-05 Force max component initial, final = 0.840699 1.8304e-05 Final line search alpha, max atom move = 1 1.8304e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32063 | 0.32063 | 0.32063 | 0.0 | 79.06 Neigh | 0.041118 | 0.041118 | 0.041118 | 0.0 | 10.14 Comm | 0.012906 | 0.012906 | 0.012906 | 0.0 | 3.18 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.09 Other | | 0.03045 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 942118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942118 -306.70808 -306.70808 -276.89748 -127.15881 -110.63342 -592.9002 -306.70808 0 942200 -306.71312 -306.71312 18.013011 48.755898 -9.2945521 14.577686 -306.71312 0 942300 -306.71331 -306.71331 2.402784 1.2799645 1.9627556 3.9656319 -306.71331 0 942400 -306.71331 -306.71331 -0.00099457888 -0.0080496726 -0.0029364653 0.0080024012 -306.71331 0 942475 -306.71331 -306.71331 -0.045109608 -0.030734486 -0.039687524 -0.064906815 -306.71331 0 Loop time of 0.332589 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.708082646 -306.713307791 -306.713307791 Force two-norm initial, final = 0.76285 9.84766e-05 Force max component initial, final = 0.700346 7.66883e-05 Final line search alpha, max atom move = 1 7.66883e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26938 | 0.26938 | 0.26938 | 0.0 | 81.00 Neigh | 0.026362 | 0.026362 | 0.026362 | 0.0 | 7.93 Comm | 0.0099561 | 0.0099561 | 0.0099561 | 0.0 | 2.99 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.09 Other | | 0.02653 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 942475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942475 -306.75701 -306.75701 -193.57576 -103.07793 -61.583727 -416.06561 -306.75701 0 942500 -306.75935 -306.75935 -5.3806302 1.6019887 -10.321453 -7.4224269 -306.75935 0 942600 -306.75954 -306.75954 -3.5052983 -3.2826627 -3.7240691 -3.5091632 -306.75954 0 942700 -306.75954 -306.75954 0.28383983 0.65250658 0.030234288 0.16877862 -306.75954 0 942800 -306.75954 -306.75954 0.21938784 0.4112477 -0.032448087 0.27936391 -306.75954 0 942900 -306.75954 -306.75954 -0.0049180495 0.0091302918 -0.010600039 -0.013284401 -306.75954 0 943000 -306.75954 -306.75954 0.001117116 -0.00037789343 0.001232668 0.0024965733 -306.75954 0 943100 -306.75954 -306.75954 -0.00031639369 -0.000366466 -0.00030298354 -0.00027973153 -306.75954 0 943200 -306.75954 -306.75954 -9.761467e-08 -1.7962075e-07 -2.6088072e-07 1.4765746e-07 -306.75954 0 943287 -306.75954 -306.75954 -3.2051193e-09 -2.8821136e-09 -6.3427868e-09 -3.9045761e-10 -306.75954 0 Loop time of 0.714211 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.757005459 -306.759542204 -306.759542204 Force two-norm initial, final = 0.536107 2.33375e-11 Force max component initial, final = 0.491282 7.4868e-12 Final line search alpha, max atom move = 1 7.4868e-12 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60244 | 0.60244 | 0.60244 | 0.0 | 84.35 Neigh | 0.03175 | 0.03175 | 0.03175 | 0.0 | 4.45 Comm | 0.020189 | 0.020189 | 0.020189 | 0.0 | 2.83 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.11 Other | | 0.05893 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 943287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943287 -306.78199 -306.78199 -95.067257 -71.87063 -8.0346417 -205.2965 -306.78199 0 943300 -306.78251 -306.78251 -10.190111 15.113147 -34.716775 -10.966707 -306.78251 0 943400 -306.78264 -306.78264 -0.80892666 -1.5884104 -0.5737901 -0.26457948 -306.78264 0 943500 -306.78264 -306.78264 -1.2891985 -2.9103676 -0.050175526 -0.9070523 -306.78264 0 943600 -306.78264 -306.78264 -0.44228102 -0.22761708 -0.58742304 -0.51180294 -306.78264 0 943700 -306.78264 -306.78264 -0.099415038 -0.49566756 0.56523075 -0.36780829 -306.78264 0 943800 -306.78264 -306.78264 -0.0064091807 -0.0064597385 -0.02296675 0.010198946 -306.78264 0 943825 -306.78264 -306.78264 0.0062414348 -0.010486698 0.012504442 0.016706561 -306.78264 0 Loop time of 0.47116 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 = -306.781992686 -306.782639311 -306.782639311 Force two-norm initial, final = 0.269847 4.58298e-05 Force max component initial, final = 0.242349 1.97237e-05 Final line search alpha, max atom move = 1 1.97237e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39928 | 0.39928 | 0.39928 | 0.0 | 84.74 Neigh | 0.018152 | 0.018152 | 0.018152 | 0.0 | 3.85 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 2.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.10 Other | | 0.03988 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 943825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943825 -306.78228 -306.78228 3.7221 -26.033506 31.701497 5.4983086 -306.78228 0 943900 -306.78232 -306.78232 -3.3355081 0.36341238 -6.7569573 -3.6129793 -306.78232 0 944000 -306.78232 -306.78232 -3.1181239 -5.1459586 -0.80020822 -3.4082047 -306.78232 0 944100 -306.78232 -306.78232 -0.42465166 0.13134049 -1.0105109 -0.39478454 -306.78232 0 944200 -306.78232 -306.78232 -0.015796046 -0.21783886 0.22962412 -0.0591734 -306.78232 0 944300 -306.78232 -306.78232 0.24630284 0.4424851 0.015723542 0.28069989 -306.78232 0 944400 -306.78232 -306.78232 0.00028131619 0.00036513125 -0.00098440329 0.0014632206 -306.78232 0 944500 -306.78232 -306.78232 5.0103041e-05 4.8263046e-05 3.3091533e-05 6.8954543e-05 -306.78232 0 944600 -306.78232 -306.78232 -1.1150656e-06 -1.4458757e-06 -1.0604855e-06 -8.3883549e-07 -306.78232 0 944700 -306.78232 -306.78232 3.4505257e-08 -1.0684796e-09 6.0788895e-08 4.3795355e-08 -306.78232 0 944723 -306.78232 -306.78232 -1.9561865e-08 -1.2320821e-08 -1.5684445e-08 -3.068033e-08 -306.78232 0 Loop time of 0.755754 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.782276661 -306.782318811 -306.782318811 Force two-norm initial, final = 0.0532006 5.97776e-11 Force max component initial, final = 0.0374185 3.62132e-11 Final line search alpha, max atom move = 1 3.62132e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66892 | 0.66892 | 0.66892 | 0.0 | 88.51 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.09 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.65 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.11 Other | | 0.06509 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 944723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944723 -306.76163 -306.76163 114.98659 87.078617 53.778082 204.10306 -306.76163 0 944800 -306.76216 -306.76216 -2.4882243 -2.3315972 2.5624089 -7.6954846 -306.76216 0 944900 -306.76217 -306.76217 0.63433724 0.39701709 1.0008445 0.50515009 -306.76217 0 945000 -306.76217 -306.76217 0.02094946 0.065073712 -0.041536711 0.03931138 -306.76217 0 945018 -306.76217 -306.76217 0.03376095 0.035128536 0.037824775 0.02832954 -306.76217 0 Loop time of 0.292226 on 1 procs for 295 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 = -306.761630486 -306.762169457 -306.762169457 Force two-norm initial, final = 0.279895 9.52039e-05 Force max component initial, final = 0.240912 4.46551e-05 Final line search alpha, max atom move = 1 4.46551e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23818 | 0.23818 | 0.23818 | 0.0 | 81.51 Neigh | 0.020696 | 0.020696 | 0.020696 | 0.0 | 7.08 Comm | 0.0087109 | 0.0087109 | 0.0087109 | 0.0 | 2.98 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.10 Other | | 0.0243 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 945018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945018 -306.72589 -306.72589 221.21099 233.28082 65.301188 365.05098 -306.72589 0 945100 -306.72741 -306.72741 -2.4454351 -3.0309935 -2.2566726 -2.0486393 -306.72741 0 945200 -306.72745 -306.72745 0.21023416 1.4592414 -2.0597215 1.2311826 -306.72745 0 945300 -306.72745 -306.72745 -1.0375477 -0.8067938 -0.98943126 -1.316418 -306.72745 0 945400 -306.72745 -306.72745 0.015790543 -0.042734815 0.064661222 0.025445223 -306.72745 0 945500 -306.72745 -306.72745 0.024456293 0.034270105 0.021252983 0.01784579 -306.72745 0 945600 -306.72745 -306.72745 5.6483206e-05 0.00089864723 0.0002143569 -0.00094355451 -306.72745 0 945700 -306.72745 -306.72745 -0.00018038563 -0.0001529242 -0.00020753899 -0.0001806937 -306.72745 0 945800 -306.72745 -306.72745 2.2871645e-07 2.123221e-07 2.78545e-07 1.9528225e-07 -306.72745 0 945900 -306.72745 -306.72745 4.8774717e-08 5.1492512e-08 3.3671633e-08 6.1160007e-08 -306.72745 0 946000 -306.72745 -306.72745 8.6154615e-10 2.6410456e-09 -3.1234238e-09 3.0670167e-09 -306.72745 0 946071 -306.72745 -306.72745 -1.7627352e-09 -2.4687949e-09 9.426614e-10 -3.762072e-09 -306.72745 0 Loop time of 0.911365 on 1 procs for 1053 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.725888819 -306.727452997 -306.727452997 Force two-norm initial, final = 0.5327 6.46611e-12 Force max component initial, final = 0.430945 4.441e-12 Final line search alpha, max atom move = 1 4.441e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77404 | 0.77404 | 0.77404 | 0.0 | 84.93 Neigh | 0.035358 | 0.035358 | 0.035358 | 0.0 | 3.88 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 2.78 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.11 Other | | 0.07548 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 87 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946071 -306.68184 -306.68184 285.86161 334.76014 66.961177 455.8635 -306.68184 0 946100 -306.68394 -306.68394 -5.7997114 -4.1492403 -1.2931508 -11.956743 -306.68394 0 946200 -306.68421 -306.68421 -0.38581518 -0.40641608 0.035923738 -0.78695319 -306.68421 0 946300 -306.68421 -306.68421 0.036171891 0.25657184 -0.006754391 -0.14130177 -306.68421 0 946400 -306.68421 -306.68421 0.096517171 -0.031170544 0.1341982 0.18652386 -306.68421 0 946500 -306.68421 -306.68421 -0.3550611 -0.43234369 -0.40592622 -0.2269134 -306.68421 0 946600 -306.68421 -306.68421 0.00012299315 -1.4352767e-05 -0.0015062316 0.0018895639 -306.68421 0 946700 -306.68421 -306.68421 0.0012575562 0.002547458 0.0079758096 -0.0067505992 -306.68421 0 946800 -306.68421 -306.68421 -1.7873837e-05 5.9089695e-07 -5.7158841e-06 -4.8496523e-05 -306.68421 0 946816 -306.68421 -306.68421 -3.1968869e-06 -0.00025673499 0.00023235027 1.4794055e-05 -306.68421 0 Loop time of 0.670904 on 1 procs for 745 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.68183761 -306.684208452 -306.684208452 Force two-norm initial, final = 0.690056 5.16471e-07 Force max component initial, final = 0.538291 3.03182e-07 Final line search alpha, max atom move = 1 3.03182e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57 | 0.57 | 0.57 | 0.0 | 84.96 Neigh | 0.023792 | 0.023792 | 0.023792 | 0.0 | 3.55 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 2.94 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05659 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 946816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946816 -306.63551 -306.63551 303.37214 371.20261 61.085228 477.82857 -306.63551 0 946900 -306.63804 -306.63804 1.070097 -3.0721315 0.3840078 5.8984148 -306.63804 0 947000 -306.63807 -306.63807 -0.24910412 -0.56135079 0.52147174 -0.7074333 -306.63807 0 947100 -306.63807 -306.63807 -0.061609532 0.37913051 -0.0023175145 -0.56164159 -306.63807 0 947200 -306.63807 -306.63807 -0.14653015 -0.15548094 -0.10567826 -0.17843124 -306.63807 0 947300 -306.63807 -306.63807 -0.22441771 -0.32209089 -0.08683754 -0.2643247 -306.63807 0 947400 -306.63807 -306.63807 -0.098904254 -0.066429813 -0.14451963 -0.085763315 -306.63807 0 947500 -306.63807 -306.63807 -0.084726643 -0.12358548 -0.10812977 -0.022464685 -306.63807 0 947600 -306.63807 -306.63807 0.00020611474 -0.00033816595 0.00085010461 0.00010640556 -306.63807 0 947700 -306.63807 -306.63807 4.2695532e-05 6.5586906e-05 3.6326101e-05 2.617359e-05 -306.63807 0 947800 -306.63807 -306.63807 6.3544169e-06 5.3043157e-06 8.98315e-06 4.7757849e-06 -306.63807 0 947826 -306.63807 -306.63807 -4.4500812e-08 -2.6584179e-07 1.9624837e-07 -6.3909019e-08 -306.63807 0 Loop time of 0.882988 on 1 procs for 1010 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.635508776 -306.638073362 -306.638073362 Force two-norm initial, final = 0.735241 3.31876e-09 Force max component initial, final = 0.56442 9.46082e-10 Final line search alpha, max atom move = 1 9.46082e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75213 | 0.75213 | 0.75213 | 0.0 | 85.18 Neigh | 0.030686 | 0.030686 | 0.030686 | 0.0 | 3.48 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 2.84 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.07399 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 947826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947826 -306.59129 -306.59129 283.6301 348.79669 50.620692 451.47293 -306.59129 0 947900 -306.59343 -306.59343 -24.138426 -25.587323 -3.7118315 -43.116124 -306.59343 0 948000 -306.5935 -306.5935 26.291467 24.746265 39.938057 14.190081 -306.5935 0 948100 -306.59351 -306.59351 0.07795074 0.10877067 0.37431274 -0.24923119 -306.59351 0 948200 -306.59351 -306.59351 0.00047603066 -0.074792051 0.010222491 0.065997652 -306.59351 0 948300 -306.59351 -306.59351 -0.0019198314 -0.0038051863 8.0370488e-05 -0.0020346784 -306.59351 0 948400 -306.59351 -306.59351 3.3655101e-07 1.3319254e-06 9.3803986e-07 -1.2603122e-06 -306.59351 0 948453 -306.59351 -306.59351 8.5472804e-08 -4.4760778e-06 3.500529e-06 1.2319672e-06 -306.59351 0 Loop time of 0.564264 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.591292667 -306.593508715 -306.593508715 Force two-norm initial, final = 0.690944 6.89567e-09 Force max component initial, final = 0.533488 5.28952e-09 Final line search alpha, max atom move = 1 5.28952e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46324 | 0.46324 | 0.46324 | 0.0 | 82.10 Neigh | 0.039003 | 0.039003 | 0.039003 | 0.0 | 6.91 Comm | 0.016872 | 0.016872 | 0.016872 | 0.0 | 2.99 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.10 Other | | 0.0445 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 948453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948453 -306.55218 -306.55218 239.10251 281.0641 37.608053 398.63538 -306.55218 0 948500 -306.55368 -306.55368 -20.826094 -19.725678 -34.731263 -8.0213403 -306.55368 0 948600 -306.55377 -306.55377 -3.9498467 -3.5607771 -4.9783089 -3.3104541 -306.55377 0 948700 -306.55377 -306.55377 -0.13976086 0.26073245 -0.36145644 -0.31855858 -306.55377 0 948800 -306.55377 -306.55377 -0.33217272 -0.4417633 -0.18412884 -0.37062601 -306.55377 0 948900 -306.55377 -306.55377 0.17561455 0.10774732 0.19542412 0.22367222 -306.55377 0 949000 -306.55377 -306.55377 0.014826556 0.0083586689 0.008382096 0.027738903 -306.55377 0 949100 -306.55377 -306.55377 0.00077921868 0.00056600383 0.00028905579 0.0014825964 -306.55377 0 949200 -306.55377 -306.55377 -3.9462349e-05 -4.2142346e-05 -4.3935292e-05 -3.2309411e-05 -306.55377 0 949300 -306.55377 -306.55377 -1.2230555e-07 -1.1022055e-07 -1.8478418e-07 -7.191194e-08 -306.55377 0 949376 -306.55377 -306.55377 3.7330997e-08 4.317026e-08 3.2044259e-08 3.6778473e-08 -306.55377 0 Loop time of 0.789046 on 1 procs for 923 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.552176851 -306.553771989 -306.553771989 Force two-norm initial, final = 0.588402 7.81099e-11 Force max component initial, final = 0.471226 5.10358e-11 Final line search alpha, max atom move = 1 5.10358e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68189 | 0.68189 | 0.68189 | 0.0 | 86.42 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 2.42 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 2.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.10 Other | | 0.06528 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 949376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949376 -306.52021 -306.52021 178.73668 180.9547 23.27505 331.98029 -306.52021 0 949400 -306.52093 -306.52093 -6.8320177 -5.0862442 -8.589738 -6.820071 -306.52093 0 949500 -306.52115 -306.52115 -4.5355651 -4.9350301 -4.3068855 -4.3647796 -306.52115 0 949600 -306.52115 -306.52115 1.3006444 1.2140241 1.519858 1.1680511 -306.52115 0 949700 -306.52115 -306.52115 0.022360291 0.051130711 0.010065035 0.005885127 -306.52115 0 949800 -306.52115 -306.52115 0.011252372 0.011950339 0.011325577 0.0104812 -306.52115 0 949900 -306.52115 -306.52115 3.1693713e-05 -0.00033545236 0.0012463952 -0.00081586174 -306.52115 0 950000 -306.52115 -306.52115 -1.6297116e-07 -2.178657e-06 -9.0198788e-06 1.0709622e-05 -306.52115 0 Loop time of 0.557287 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 = -306.520205213 -306.521150741 -306.521150741 Force two-norm initial, final = 0.453642 2.14622e-08 Force max component initial, final = 0.392564 1.26632e-08 Final line search alpha, max atom move = 1 1.26632e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46986 | 0.46986 | 0.46986 | 0.0 | 84.31 Neigh | 0.02498 | 0.02498 | 0.02498 | 0.0 | 4.48 Comm | 0.015965 | 0.015965 | 0.015965 | 0.0 | 2.86 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.10 Other | | 0.04581 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 950000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950000 -306.49661 -306.49661 103.96148 55.013017 8.571519 248.2999 -306.49661 0 950100 -306.49702 -306.49702 -11.538625 -12.85337 -10.706034 -11.05647 -306.49702 0 950200 -306.49702 -306.49702 -0.025208114 0.015847939 -0.074055574 -0.017416709 -306.49702 0 950300 -306.49702 -306.49702 -0.031536595 -0.01731287 -0.059421257 -0.017875657 -306.49702 0 950400 -306.49702 -306.49702 -0.00017298858 -7.5611813e-05 -0.00029223461 -0.00015111932 -306.49702 0 950430 -306.49702 -306.49702 -0.00044314855 -0.00052661206 -0.00038859092 -0.00041424265 -306.49702 0 Loop time of 0.382851 on 1 procs for 430 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.496612986 -306.497024852 -306.497024852 Force two-norm initial, final = 0.303058 9.39728e-07 Force max component initial, final = 0.293692 6.22995e-07 Final line search alpha, max atom move = 1 6.22995e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 84.23 Neigh | 0.017551 | 0.017551 | 0.017551 | 0.0 | 4.58 Comm | 0.011075 | 0.011075 | 0.011075 | 0.0 | 2.89 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.10 Other | | 0.03129 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 950430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950430 -306.48163 -306.48163 12.799486 -92.524534 -5.6693772 136.59237 -306.48163 0 950500 -306.48176 -306.48176 -0.37630463 -0.2398954 -0.34516225 -0.54385625 -306.48176 0 950600 -306.48177 -306.48177 -0.92745698 -3.3751471 0.53854909 0.054227052 -306.48177 0 950700 -306.48177 -306.48177 -0.19225847 -0.60441354 0.088552552 -0.060914436 -306.48177 0 950800 -306.48177 -306.48177 -0.038135263 -0.054177258 -0.045783002 -0.014445531 -306.48177 0 950900 -306.48177 -306.48177 1.8537673e-05 0.00068640601 0.0024273247 -0.0030581177 -306.48177 0 950926 -306.48177 -306.48177 0.00035315853 0.00032426434 0.00032091666 0.0004142946 -306.48177 0 Loop time of 0.444404 on 1 procs for 496 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 = -306.481627065 -306.48177064 -306.48177064 Force two-norm initial, final = 0.197528 8.20461e-07 Force max component initial, final = 0.161591 4.90024e-07 Final line search alpha, max atom move = 1 4.90024e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37776 | 0.37776 | 0.37776 | 0.0 | 85.00 Neigh | 0.016135 | 0.016135 | 0.016135 | 0.0 | 3.63 Comm | 0.012432 | 0.012432 | 0.012432 | 0.0 | 2.80 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03754 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 950926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950926 -306.47481 -306.47481 -83.406519 -237.98974 -18.944145 6.7143298 -306.47481 0 951000 -306.47513 -306.47513 1.4894547 1.3863797 1.4206366 1.6613477 -306.47513 0 951100 -306.47514 -306.47514 0.87812731 2.0910564 0.15135618 0.39196931 -306.47514 0 951200 -306.47514 -306.47514 0.93197584 1.5621677 0.74524152 0.48851826 -306.47514 0 951300 -306.47514 -306.47514 -0.24462976 -0.26201839 -0.32539761 -0.14647326 -306.47514 0 951400 -306.47514 -306.47514 -0.068733499 -0.11033259 -0.081298245 -0.014569666 -306.47514 0 951438 -306.47514 -306.47514 0.0089864989 0.0010031589 0.047174649 -0.021218312 -306.47514 0 Loop time of 0.435881 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.474813806 -306.475137999 -306.475137999 Force two-norm initial, final = 0.289289 8.2847e-05 Force max component initial, final = 0.281555 5.57966e-05 Final line search alpha, max atom move = 1 5.57966e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37653 | 0.37653 | 0.37653 | 0.0 | 86.38 Neigh | 0.010935 | 0.010935 | 0.010935 | 0.0 | 2.51 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 2.74 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.10 Other | | 0.03595 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 951438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951438 -306.47586 -306.47586 -165.85166 -347.22795 -31.037014 -119.29002 -306.47586 0 951500 -306.47678 -306.47678 17.364038 15.623883 19.613668 16.854565 -306.47678 0 951600 -306.47682 -306.47682 -0.93539418 -1.051063 -0.086156926 -1.6689626 -306.47682 0 951700 -306.47682 -306.47682 0.64147326 0.050467282 1.2418877 0.63206481 -306.47682 0 951800 -306.47682 -306.47682 -0.05644158 -0.082817086 -0.078361847 -0.008145807 -306.47682 0 951900 -306.47682 -306.47682 -0.12930724 -0.18031112 -0.11532213 -0.092288468 -306.47682 0 952000 -306.47682 -306.47682 -0.114011 -0.099690422 -0.14323669 -0.099105896 -306.47682 0 952100 -306.47682 -306.47682 -0.10198813 -0.051953535 -0.1228047 -0.13120616 -306.47682 0 952200 -306.47682 -306.47682 -0.006869647 -0.0081325475 -0.0065495591 -0.0059268343 -306.47682 0 952300 -306.47682 -306.47682 -3.2115916e-05 -3.4514933e-05 -3.5871073e-05 -2.5961742e-05 -306.47682 0 952400 -306.47682 -306.47682 8.5732405e-07 -1.324151e-06 8.4942713e-07 3.046696e-06 -306.47682 0 952500 -306.47682 -306.47682 -1.673387e-08 5.2521574e-09 -2.3865966e-08 -3.15878e-08 -306.47682 0 952600 -306.47682 -306.47682 -1.6703491e-08 -1.9357772e-08 -1.7289964e-08 -1.3462737e-08 -306.47682 0 952601 -306.47682 -306.47682 1.7975348e-09 7.2001066e-09 2.6690489e-09 -4.4765512e-09 -306.47682 0 Loop time of 0.977535 on 1 procs for 1163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.47585767 -306.476818249 -306.476818249 Force two-norm initial, final = 0.445931 1.68661e-11 Force max component initial, final = 0.410732 8.51782e-12 Final line search alpha, max atom move = 1 8.51782e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86396 | 0.86396 | 0.86396 | 0.0 | 88.38 Neigh | 0.0021162 | 0.0021162 | 0.0021162 | 0.0 | 0.22 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 2.66 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.10 Other | | 0.08425 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 952601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952601 -306.48458 -306.48458 -221.27246 -396.65503 -42.091862 -225.0705 -306.48458 0 952700 -306.48634 -306.48634 3.6860104 1.459593 3.064056 6.5343821 -306.48634 0 952800 -306.48636 -306.48636 -0.30444027 -0.18772241 -0.59261295 -0.13298546 -306.48636 0 952900 -306.48636 -306.48636 -0.51352607 -1.0822006 -0.13880743 -0.31957015 -306.48636 0 953000 -306.48636 -306.48636 -0.074283782 0.060302809 0.092842735 -0.37599689 -306.48636 0 953100 -306.48636 -306.48636 -0.40824618 -0.47894552 -0.29124606 -0.45454697 -306.48636 0 953200 -306.48636 -306.48636 -0.14667955 -0.56792752 0.16359973 -0.035710873 -306.48636 0 953300 -306.48636 -306.48636 -0.12087099 -0.069029703 -0.23603231 -0.057550964 -306.48636 0 953400 -306.48636 -306.48636 -0.022338087 -0.028680239 -0.034352251 -0.0039817713 -306.48636 0 953486 -306.48636 -306.48636 -0.023107911 0.02337417 -0.085802494 -0.0068954081 -306.48636 0 Loop time of 0.756335 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.484575255 -306.486359067 -306.486359067 Force two-norm initial, final = 0.554269 0.000126773 Force max component initial, final = 0.469056 0.00010139 Final line search alpha, max atom move = 1 0.00010139 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65151 | 0.65151 | 0.65151 | 0.0 | 86.14 Neigh | 0.019175 | 0.019175 | 0.019175 | 0.0 | 2.54 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 2.76 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.11 Other | | 0.0638 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 953486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953486 -306.49994 -306.49994 -238.77203 -373.36643 -51.870627 -291.07904 -306.49994 0 953500 -306.50152 -306.50152 37.824585 27.107855 57.76149 28.60441 -306.50152 0 953600 -306.50219 -306.50219 -29.039924 -23.526259 -28.713 -34.880513 -306.50219 0 953700 -306.50223 -306.50223 1.3145792 1.3415586 0.79771507 1.8044639 -306.50223 0 953800 -306.50223 -306.50223 0.23973367 0.076781539 0.32206736 0.32035211 -306.50223 0 953900 -306.50223 -306.50223 0.008804883 0.0048698702 0.0014911309 0.020053648 -306.50223 0 954000 -306.50223 -306.50223 -8.659537e-07 -8.3743821e-06 -1.4876633e-05 2.0653154e-05 -306.50223 0 954100 -306.50223 -306.50223 -1.5901721e-06 -9.7335651e-06 -1.5122362e-06 6.475285e-06 -306.50223 0 954160 -306.50223 -306.50223 1.7270368e-07 4.7645408e-08 1.8871464e-07 2.81751e-07 -306.50223 0 Loop time of 0.618671 on 1 procs for 674 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.49993707 -306.502231349 -306.502231349 Force two-norm initial, final = 0.577182 4.3521e-10 Force max component initial, final = 0.441325 3.33027e-10 Final line search alpha, max atom move = 1 3.33027e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50769 | 0.50769 | 0.50769 | 0.0 | 82.06 Neigh | 0.039279 | 0.039279 | 0.039279 | 0.0 | 6.35 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 3.07 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.11 Other | | 0.0519 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 954160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954160 -306.51866 -306.51866 -209.91386 -277.41266 -58.908164 -293.42077 -306.51866 0 954200 -306.52039 -306.52039 -24.984481 -33.218281 -9.5702565 -32.164905 -306.52039 0 954300 -306.52066 -306.52066 -0.17450326 -0.46817057 0.17351861 -0.22885782 -306.52066 0 954400 -306.52066 -306.52066 -0.43599815 -0.80480626 0.48899047 -0.99217867 -306.52066 0 954500 -306.52066 -306.52066 -0.4348758 -0.10279193 0.060286799 -1.2621223 -306.52066 0 954600 -306.52067 -306.52067 -0.28000592 -0.36815914 -0.023632818 -0.4482258 -306.52067 0 954700 -306.52067 -306.52067 -0.17055104 -0.31065863 -0.19486604 -0.0061284385 -306.52067 0 954800 -306.52067 -306.52067 -0.14685888 -0.17143664 -0.15595318 -0.11318682 -306.52067 0 954900 -306.52067 -306.52067 0.001100905 0.0068004422 -0.0011152259 -0.0023825014 -306.52067 0 955000 -306.52067 -306.52067 0.0028588299 0.0034584446 0.0033177282 0.001800317 -306.52067 0 955028 -306.52067 -306.52067 -0.00096630627 -0.0011039089 -0.00098803993 -0.00080696994 -306.52067 0 Loop time of 0.724456 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.518661886 -306.520665398 -306.520665398 Force two-norm initial, final = 0.496155 2.09257e-06 Force max component initial, final = 0.346658 1.30388e-06 Final line search alpha, max atom move = 1 1.30388e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62076 | 0.62076 | 0.62076 | 0.0 | 85.69 Neigh | 0.019491 | 0.019491 | 0.019491 | 0.0 | 2.69 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 2.84 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.10 Other | | 0.06272 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955028 -306.53451 -306.53451 -134.69126 -129.04163 -60.526105 -214.50604 -306.53451 0 955100 -306.53543 -306.53543 -55.465066 -45.824688 -67.039869 -53.53064 -306.53543 0 955200 -306.53549 -306.53549 -3.1351036 -4.0004387 -1.7879133 -3.6169589 -306.53549 0 955300 -306.5355 -306.5355 -1.305042 -1.8213013 -1.0279789 -1.0658459 -306.5355 0 955400 -306.5355 -306.5355 0.2076062 1.1689736 -0.22957608 -0.31657894 -306.5355 0 955500 -306.5355 -306.5355 -0.22725328 -0.24262556 -0.19901753 -0.24011676 -306.5355 0 955600 -306.5355 -306.5355 -0.0102964 0.016031922 -0.014818162 -0.032102961 -306.5355 0 955700 -306.5355 -306.5355 -0.0054141344 -0.011188498 0.0064309674 -0.011484873 -306.5355 0 955783 -306.5355 -306.5355 -9.8951748e-05 -0.00014936133 -9.8044807e-05 -4.9449109e-05 -306.5355 0 Loop time of 0.655611 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.534514144 -306.535499013 -306.535499013 Force two-norm initial, final = 0.315187 5.83002e-07 Force max component initial, final = 0.253313 1.76336e-07 Final line search alpha, max atom move = 1 1.76336e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55928 | 0.55928 | 0.55928 | 0.0 | 85.31 Neigh | 0.019988 | 0.019988 | 0.019988 | 0.0 | 3.05 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 2.88 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.10 Other | | 0.05664 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 955783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955783 -306.53978 -306.53978 -32.868354 13.696357 -52.867769 -59.43365 -306.53978 0 955800 -306.53987 -306.53987 -6.8805367 -6.6753262 -6.4147321 -7.5515517 -306.53987 0 955900 -306.5399 -306.5399 -0.12153484 0.013903215 -0.25386046 -0.12464728 -306.5399 0 956000 -306.53991 -306.53991 0.19819108 0.31303595 -0.46259455 0.74413184 -306.53991 0 956100 -306.53991 -306.53991 -0.025366378 -0.032353333 -0.014406734 -0.029339068 -306.53991 0 956200 -306.53991 -306.53991 -0.0051092468 -0.19831087 0.12696014 0.056022996 -306.53991 0 956300 -306.53991 -306.53991 0.028865924 0.034385258 0.024722234 0.027490281 -306.53991 0 956400 -306.53991 -306.53991 0.00015943307 0.00013764146 0.00030135949 3.9298245e-05 -306.53991 0 956465 -306.53991 -306.53991 -2.4791776e-05 -2.1071694e-05 -2.5401782e-05 -2.7901851e-05 -306.53991 0 Loop time of 0.557461 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 = -306.539784791 -306.539907882 -306.539907882 Force two-norm initial, final = 0.0996874 5.15957e-08 Force max component initial, final = 0.0701655 3.29412e-08 Final line search alpha, max atom move = 1 3.29412e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48293 | 0.48293 | 0.48293 | 0.0 | 86.63 Neigh | 0.0098565 | 0.0098565 | 0.0098565 | 0.0 | 1.77 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 2.82 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.10 Other | | 0.04824 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956465 -306.52845 -306.52845 70.980383 95.012373 -26.256661 144.18544 -306.52845 0 956500 -306.52881 -306.52881 5.1865298 9.415733 0.098799626 6.0450567 -306.52881 0 956600 -306.52891 -306.52891 3.2002785 2.8961422 2.0421626 4.6625307 -306.52891 0 956700 -306.52891 -306.52891 -0.15957787 -0.76858372 0.25249657 0.037353521 -306.52891 0 956800 -306.52891 -306.52891 -0.44879044 -0.39752486 -0.33138594 -0.61746052 -306.52891 0 956900 -306.52891 -306.52891 -0.029814849 0.020746162 -0.028388409 -0.0818023 -306.52891 0 957000 -306.52891 -306.52891 0.00018204107 0.0006164483 9.6982951e-05 -0.00016730803 -306.52891 0 957100 -306.52891 -306.52891 -7.3170497e-05 -0.00037699647 0.0002794995 -0.00012201453 -306.52891 0 957200 -306.52891 -306.52891 -1.7986244e-07 8.093748e-07 -6.0775174e-07 -7.4121037e-07 -306.52891 0 957247 -306.52891 -306.52891 9.0176754e-08 1.0408522e-07 9.1640499e-08 7.4804543e-08 -306.52891 0 Loop time of 0.632191 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.528449796 -306.528912573 -306.528912573 Force two-norm initial, final = 0.214255 1.91443e-10 Force max component initial, final = 0.170208 1.22886e-10 Final line search alpha, max atom move = 1 1.22886e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54365 | 0.54365 | 0.54365 | 0.0 | 86.00 Neigh | 0.016368 | 0.016368 | 0.016368 | 0.0 | 2.59 Comm | 0.018108 | 0.018108 | 0.018108 | 0.0 | 2.86 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.05327 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 957247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957247 -306.49966 -306.49966 177.10767 145.98215 24.638273 360.7026 -306.49966 0 957300 -306.50196 -306.50196 6.0698311 1.5308906 9.8153343 6.8632685 -306.50196 0 957400 -306.50217 -306.50217 -0.83314802 -1.5620377 -0.11780398 -0.81960235 -306.50217 0 957500 -306.50217 -306.50217 3.1499046 2.6630638 3.6624602 3.1241897 -306.50217 0 957600 -306.50217 -306.50217 -0.018505155 0.22370131 -0.041205934 -0.23801084 -306.50217 0 957700 -306.50217 -306.50217 -0.0016522063 -0.0011849177 -0.0023573479 -0.0014143534 -306.50217 0 957800 -306.50217 -306.50217 -6.193367e-06 -7.0244677e-06 -6.2260875e-06 -5.3295457e-06 -306.50217 0 957900 -306.50217 -306.50217 -6.2066749e-08 -3.8230642e-08 -7.916251e-08 -6.8807096e-08 -306.50217 0 958000 -306.50217 -306.50217 -3.4956397e-09 -8.185419e-09 2.8922301e-09 -5.1937303e-09 -306.50217 0 958060 -306.50217 -306.50217 -1.3988737e-09 -1.3870949e-09 -1.2822816e-09 -1.5272446e-09 -306.50217 0 Loop time of 0.686879 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 = -306.499659642 -306.502171821 -306.502171821 Force two-norm initial, final = 0.480566 3.3295e-12 Force max component initial, final = 0.425871 1.80275e-12 Final line search alpha, max atom move = 1 1.80275e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58028 | 0.58028 | 0.58028 | 0.0 | 84.48 Neigh | 0.027072 | 0.027072 | 0.027072 | 0.0 | 3.94 Comm | 0.020616 | 0.020616 | 0.020616 | 0.0 | 3.00 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.05806 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 958060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958060 -306.45951 -306.45951 264.01758 173.76793 82.653473 535.63133 -306.45951 0 958100 -306.4646 -306.4646 36.961545 65.974598 39.890171 5.0198647 -306.4646 0 958200 -306.46506 -306.46506 6.0256241 5.8705685 6.254851 5.9514526 -306.46506 0 958300 -306.46511 -306.46511 0.91289496 0.9494939 0.91780682 0.87138416 -306.46511 0 958400 -306.46511 -306.46511 0.022267328 -0.4331846 -0.0054837488 0.50547033 -306.46511 0 958500 -306.46511 -306.46511 -0.056440704 -0.07778709 -0.046547622 -0.044987399 -306.46511 0 958600 -306.46511 -306.46511 -0.012818346 0.032423567 -0.038361201 -0.032517406 -306.46511 0 958700 -306.46511 -306.46511 -0.0012635247 -0.0030087755 -0.00014443254 -0.00063736606 -306.46511 0 958800 -306.46511 -306.46511 2.1976936e-06 0.00027315361 2.4342029e-06 -0.00026899474 -306.46511 0 958900 -306.46511 -306.46511 -7.11246e-07 1.6504011e-05 2.5338698e-05 -4.3976447e-05 -306.46511 0 959000 -306.46511 -306.46511 2.4804234e-08 1.9804928e-07 -6.7952628e-07 5.558897e-07 -306.46511 0 959100 -306.46511 -306.46511 -4.6633002e-09 -6.6454157e-09 -4.2344974e-09 -3.1099875e-09 -306.46511 0 959140 -306.46511 -306.46511 1.2586068e-09 7.6859482e-10 3.8114727e-09 -8.0424709e-10 -306.46511 0 Loop time of 0.917548 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.459512396 -306.465114818 -306.465114818 Force two-norm initial, final = 0.703943 6.00487e-12 Force max component initial, final = 0.632661 4.50518e-12 Final line search alpha, max atom move = 1 4.50518e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7805 | 0.7805 | 0.7805 | 0.0 | 85.06 Neigh | 0.031138 | 0.031138 | 0.031138 | 0.0 | 3.39 Comm | 0.026151 | 0.026151 | 0.026151 | 0.0 | 2.85 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.07864 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 959140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959140 -306.41786 -306.41786 311.24416 179.98932 130.54096 623.20221 -306.41786 0 959200 -306.42552 -306.42552 -103.97602 -112.44484 -141.75345 -57.729776 -306.42552 0 959300 -306.42579 -306.42579 -14.809108 -36.012337 -4.2395547 -4.1754326 -306.42579 0 959400 -306.42582 -306.42582 0.97827586 -1.6242875 4.603966 -0.044850913 -306.42582 0 959500 -306.42582 -306.42582 -0.11640703 0.24074463 -0.24960489 -0.34036082 -306.42582 0 959600 -306.42583 -306.42583 0.018089032 0.013784563 0.019271719 0.021210815 -306.42583 0 959700 -306.42583 -306.42583 4.9192099e-05 0.00075963683 -0.000683992 7.1931475e-05 -306.42583 0 959718 -306.42583 -306.42583 6.9996132e-07 -3.7471986e-06 8.1715325e-06 -2.32445e-06 -306.42583 0 Loop time of 0.515656 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.417855692 -306.425825072 -306.425825072 Force two-norm initial, final = 0.822666 1.80627e-07 Force max component initial, final = 0.736545 4.51237e-08 Final line search alpha, max atom move = 1 4.51237e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41561 | 0.41561 | 0.41561 | 0.0 | 80.60 Neigh | 0.041219 | 0.041219 | 0.041219 | 0.0 | 7.99 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 3.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.09 Other | | 0.04195 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959718 -306.38208 -306.38208 314.9391 169.72696 159.21613 615.87421 -306.38208 0 959800 -306.39027 -306.39027 -5.3519982 -5.8686346 -8.0082879 -2.1790722 -306.39027 0 959900 -306.39049 -306.39049 1.7167814 0.29628808 1.0461355 3.8079206 -306.39049 0 960000 -306.3905 -306.3905 -0.29312128 0.073468091 -0.70257119 -0.25026075 -306.3905 0 960100 -306.3905 -306.3905 0.056247072 0.098178318 0.058837677 0.011725221 -306.3905 0 960176 -306.3905 -306.3905 -0.052200956 -0.04437902 -0.061691037 -0.050532812 -306.3905 0 Loop time of 0.435952 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.382077707 -306.390499916 -306.390499916 Force two-norm initial, final = 0.825276 0.000108148 Force max component initial, final = 0.728405 7.30105e-05 Final line search alpha, max atom move = 1 7.30105e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3355 | 0.3355 | 0.3355 | 0.0 | 76.96 Neigh | 0.050779 | 0.050779 | 0.050779 | 0.0 | 11.65 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 3.41 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.09 Other | | 0.03435 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960176 -306.35429 -306.35429 287.63742 148.16058 167.62682 547.12485 -306.35429 0 960200 -306.36105 -306.36105 -8.3950651 -49.189971 56.843061 -32.838286 -306.36105 0 960300 -306.36169 -306.36169 5.0644511 -0.65259733 2.1963997 13.649551 -306.36169 0 960400 -306.3617 -306.3617 -0.12420152 -0.23632776 -0.018184029 -0.11809276 -306.3617 0 960500 -306.3617 -306.3617 -0.34115655 -0.23915027 -0.55054374 -0.23377564 -306.3617 0 960600 -306.3617 -306.3617 -0.016145829 0.010083634 -0.069072418 0.010551298 -306.3617 0 960700 -306.3617 -306.3617 -0.0099114514 -0.0125294 -0.0069791687 -0.010225785 -306.3617 0 960800 -306.3617 -306.3617 -2.8703057e-05 -4.0806531e-05 -7.7403524e-06 -3.7562287e-05 -306.3617 0 960900 -306.3617 -306.3617 -1.0370661e-05 -1.1116822e-05 -7.3802783e-06 -1.2614882e-05 -306.3617 0 961000 -306.3617 -306.3617 6.0703666e-09 8.4908571e-09 5.2299709e-09 4.4902718e-09 -306.3617 0 961013 -306.3617 -306.3617 1.6421846e-09 -4.3666527e-09 9.7321019e-09 -4.3889531e-10 -306.3617 0 Loop time of 0.748187 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.354292169 -306.361702514 -306.361702514 Force two-norm initial, final = 0.74967 1.6813e-11 Force max component initial, final = 0.647545 1.15241e-11 Final line search alpha, max atom move = 1 1.15241e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61319 | 0.61319 | 0.61319 | 0.0 | 81.96 Neigh | 0.049034 | 0.049034 | 0.049034 | 0.0 | 6.55 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 3.01 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.11 Other | | 0.06244 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 961013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961013 -306.33359 -306.33359 247.58197 121.32061 159.59267 461.83264 -306.33359 0 961100 -306.33947 -306.33947 1.6488066 2.9419778 -0.18933535 2.1937772 -306.33947 0 961200 -306.33954 -306.33954 -0.15015168 -0.0024464679 -0.13721462 -0.31079394 -306.33954 0 961300 -306.33954 -306.33954 -0.29967218 -0.12742021 -0.051048385 -0.72054794 -306.33954 0 961400 -306.33954 -306.33954 0.35585259 0.37574362 0.32406306 0.36775108 -306.33954 0 961500 -306.33954 -306.33954 0.014934623 0.015822589 0.012756748 0.016224532 -306.33954 0 961600 -306.33954 -306.33954 9.7788043e-05 1.5873024e-05 0.00041775608 -0.00014026497 -306.33954 0 961700 -306.33954 -306.33954 2.3106226e-06 3.4672203e-06 -4.4223855e-07 3.9068861e-06 -306.33954 0 961800 -306.33954 -306.33954 7.4383695e-09 1.1420093e-07 1.7508133e-07 -2.6696715e-07 -306.33954 0 961847 -306.33954 -306.33954 4.3860654e-09 -5.8684887e-10 1.7475262e-08 -3.7302171e-09 -306.33954 0 Loop time of 0.708273 on 1 procs for 834 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.333587901 -306.339539547 -306.339539547 Force two-norm initial, final = 0.647633 2.12692e-11 Force max component initial, final = 0.546928 2.0703e-11 Final line search alpha, max atom move = 1 2.0703e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59749 | 0.59749 | 0.59749 | 0.0 | 84.36 Neigh | 0.029449 | 0.029449 | 0.029449 | 0.0 | 4.16 Comm | 0.020729 | 0.020729 | 0.020729 | 0.0 | 2.93 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.11 Other | | 0.0597 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961847 -306.31861 -306.31861 210.33902 100.39331 139.32279 391.30096 -306.31861 0 961900 -306.32317 -306.32317 1.3750268 3.7323953 0.26166607 0.13101902 -306.32317 0 962000 -306.32323 -306.32323 0.67189462 1.0683632 0.43859766 0.50872296 -306.32323 0 962100 -306.32324 -306.32324 0.78133895 1.0834904 0.87256339 0.38796305 -306.32324 0 962200 -306.32324 -306.32324 0.22451343 0.14334475 0.25021766 0.27997787 -306.32324 0 962300 -306.32324 -306.32324 -0.016358183 -0.024073282 -0.01616406 -0.0088372062 -306.32324 0 962400 -306.32324 -306.32324 0.00062994436 0.021154571 -0.011160326 -0.0081044122 -306.32324 0 962448 -306.32324 -306.32324 -0.00019018442 -0.0030600527 0.0016605825 0.0008289169 -306.32324 0 Loop time of 0.541282 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.318612359 -306.323237692 -306.323237692 Force two-norm initial, final = 0.556352 1.3176e-05 Force max component initial, final = 0.463634 3.62743e-06 Final line search alpha, max atom move = 1 3.62743e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44365 | 0.44365 | 0.44365 | 0.0 | 81.96 Neigh | 0.034973 | 0.034973 | 0.034973 | 0.0 | 6.46 Comm | 0.016911 | 0.016911 | 0.016911 | 0.0 | 3.12 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.11 Other | | 0.04509 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 85 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 : 962448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962448 -306.30822 -306.30822 189.89236 107.35867 110.81933 351.49909 -306.30822 0 962500 -306.31177 -306.31177 -2.6608464 -2.755321 -3.2336676 -1.9935506 -306.31177 0 962600 -306.31184 -306.31184 -0.048294261 -0.10850264 0.13130985 -0.16769 -306.31184 0 962700 -306.31184 -306.31184 -0.46853239 -0.085607059 -0.48649507 -0.83349502 -306.31184 0 962800 -306.31184 -306.31184 -0.0070786241 -5.188178e-05 0.03897839 -0.060162381 -306.31184 0 962900 -306.31184 -306.31184 0.0053881555 0.0092891417 0.0055686006 0.0013067242 -306.31184 0 963000 -306.31184 -306.31184 -2.5436979e-05 1.0943813e-05 -0.0011276434 0.0010403887 -306.31184 0 963010 -306.31184 -306.31184 -0.001045365 -0.001138621 -0.00090692645 -0.0010905476 -306.31184 0 Loop time of 0.480549 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308218604 -306.311841917 -306.311841917 Force two-norm initial, final = 0.499912 2.37824e-06 Force max component initial, final = 0.416649 1.35017e-06 Final line search alpha, max atom move = 1 1.35017e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.404 | 0.404 | 0.404 | 0.0 | 84.07 Neigh | 0.021725 | 0.021725 | 0.021725 | 0.0 | 4.52 Comm | 0.013992 | 0.013992 | 0.013992 | 0.0 | 2.91 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.04026 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 963010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963010 -306.31313 -306.31313 -11.501157 -9.8537046 10.227491 -34.877258 -306.31313 0 963100 -306.31315 -306.31315 -0.24852337 -0.23913706 -0.19109464 -0.31533839 -306.31315 0 963200 -306.31315 -306.31315 0.00025119872 -0.00067474974 5.4797434e-05 0.0013735485 -306.31315 0 963300 -306.31315 -306.31315 -0.001930334 -0.0037104012 6.6413695e-05 -0.0021470144 -306.31315 0 963400 -306.31315 -306.31315 1.3943692e-06 4.1606931e-06 -3.852702e-06 3.8751166e-06 -306.31315 0 963500 -306.31315 -306.31315 -2.9623768e-08 2.7326466e-08 -6.6292105e-08 -4.9905664e-08 -306.31315 0 963600 -306.31315 -306.31315 -2.3306356e-09 1.6618554e-09 -5.0806758e-09 -3.5730864e-09 -306.31315 0 963660 -306.31315 -306.31315 5.2380754e-09 7.0669947e-09 9.6702661e-09 -1.0230345e-09 -306.31315 0 Loop time of 0.546733 on 1 procs for 650 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313134872 -306.313147752 -306.313147752 Force two-norm initial, final = 0.04554 1.4729e-11 Force max component initial, final = 0.0413572 1.14664e-11 Final line search alpha, max atom move = 1 1.14664e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 87.22 Neigh | 0.0058591 | 0.0058591 | 0.0058591 | 0.0 | 1.07 Comm | 0.015196 | 0.015196 | 0.015196 | 0.0 | 2.78 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.11 Other | | 0.0481 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 963660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963660 -306.30253 -306.30253 180.5234 128.94236 75.874324 336.75352 -306.30253 0 963700 -306.30529 -306.30529 8.2822422 7.9069434 15.304477 1.6353065 -306.30529 0 963800 -306.30539 -306.30539 -6.0280908 -0.73073544 -8.1172732 -9.2362639 -306.30539 0 963900 -306.30539 -306.30539 -0.9322177 -0.49911649 -1.7558176 -0.54171898 -306.30539 0 964000 -306.30539 -306.30539 -0.83164073 -1.5180961 -0.66502916 -0.31179688 -306.30539 0 964100 -306.30539 -306.30539 0.013252804 0.032476072 -0.16101375 0.16829609 -306.30539 0 964200 -306.30539 -306.30539 -0.080280401 -0.031033703 -0.17176903 -0.038038475 -306.30539 0 964226 -306.30539 -306.30539 -0.010878035 -0.011993614 -0.016901554 -0.0037389354 -306.30539 0 Loop time of 0.499646 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302533017 -306.305392043 -306.305392043 Force two-norm initial, final = 0.473546 3.9281e-05 Force max component initial, final = 0.39931 2.0048e-05 Final line search alpha, max atom move = 1 2.0048e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42039 | 0.42039 | 0.42039 | 0.0 | 84.14 Neigh | 0.021456 | 0.021456 | 0.021456 | 0.0 | 4.29 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 2.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.04221 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 964226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964226 -306.29841 -306.29841 167.49714 141.29386 40.869413 320.32814 -306.29841 0 964300 -306.30049 -306.30049 -5.9670627 -6.2737606 -8.3822087 -3.2452187 -306.30049 0 964400 -306.30057 -306.30057 -3.7869625 -2.0678694 -4.0655459 -5.2274721 -306.30057 0 964500 -306.30057 -306.30057 0.13274623 0.31330164 -0.52661295 0.61154999 -306.30057 0 964584 -306.30057 -306.30057 -0.00031156236 0.0011547113 0.00045299097 -0.0025423893 -306.30057 0 Loop time of 0.332842 on 1 procs for 358 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 = -306.298410309 -306.300570303 -306.300570303 Force two-norm initial, final = 0.446235 1.53666e-05 Force max component initial, final = 0.379966 3.01586e-06 Final line search alpha, max atom move = 1 3.01586e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26656 | 0.26656 | 0.26656 | 0.0 | 80.08 Neigh | 0.02847 | 0.02847 | 0.02847 | 0.0 | 8.55 Comm | 0.010545 | 0.010545 | 0.010545 | 0.0 | 3.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.09 Other | | 0.02692 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 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 : 964584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964584 -306.29598 -306.29598 134.83878 124.57261 6.2714361 273.67228 -306.29598 0 964600 -306.29721 -306.29721 -44.313772 -44.649429 -22.462042 -65.829847 -306.29721 0 964700 -306.2974 -306.2974 -30.895959 -26.855275 -36.013533 -29.81907 -306.2974 0 964800 -306.29741 -306.29741 -0.40956965 -0.574549 -0.55665208 -0.097507869 -306.29741 0 964900 -306.29741 -306.29741 -0.10589242 0.037643786 -0.063838463 -0.29148259 -306.29741 0 965000 -306.29741 -306.29741 0.041618132 0.32015754 0.032151766 -0.22745492 -306.29741 0 965100 -306.29741 -306.29741 -0.02498859 -0.020092467 -0.025954813 -0.028918489 -306.29741 0 965200 -306.29741 -306.29741 -0.00088914634 -0.00079716949 -0.00084484247 -0.0010254271 -306.29741 0 965300 -306.29741 -306.29741 2.0973276e-05 3.9321492e-05 1.9220987e-06 2.1676237e-05 -306.29741 0 965400 -306.29741 -306.29741 -5.1376096e-09 -1.0422891e-07 1.3237194e-07 -4.3555861e-08 -306.29741 0 965500 -306.29741 -306.29741 1.6749474e-09 5.728218e-09 -4.7784675e-10 -2.2552902e-10 -306.29741 0 965506 -306.29741 -306.29741 3.7298048e-09 -4.8642942e-12 5.0155083e-09 6.1787703e-09 -306.29741 0 Loop time of 0.788313 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 = -306.295981017 -306.297407158 -306.297407158 Force two-norm initial, final = 0.378503 1.02466e-11 Force max component initial, final = 0.324726 7.33158e-12 Final line search alpha, max atom move = 1 7.33158e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66947 | 0.66947 | 0.66947 | 0.0 | 84.92 Neigh | 0.027675 | 0.027675 | 0.027675 | 0.0 | 3.51 Comm | 0.023481 | 0.023481 | 0.023481 | 0.0 | 2.98 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.11 Other | | 0.06666 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 65 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 : 965506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965506 -306.29378 -306.29378 93.180538 90.541353 -22.082577 211.08284 -306.29378 0 965600 -306.29459 -306.29459 0.54036839 1.0275343 -1.9537159 2.5472867 -306.29459 0 965700 -306.29459 -306.29459 0.14955064 0.54860267 0.043408222 -0.14335897 -306.29459 0 965800 -306.29459 -306.29459 0.19758497 0.23497694 0.3230918 0.034686162 -306.29459 0 965900 -306.29459 -306.29459 0.01621393 -0.11317331 0.32444495 -0.16262985 -306.29459 0 966000 -306.29459 -306.29459 0.00015837681 0.00070518519 -0.0013373656 0.0011073108 -306.29459 0 966078 -306.29459 -306.29459 0.00042707782 0.00049211243 0.00035724967 0.00043187134 -306.29459 0 Loop time of 0.508013 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293776444 -306.294593408 -306.294593408 Force two-norm initial, final = 0.290179 8.94046e-07 Force max component initial, final = 0.250522 5.84111e-07 Final line search alpha, max atom move = 1 5.84111e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43859 | 0.43859 | 0.43859 | 0.0 | 86.34 Neigh | 0.010512 | 0.010512 | 0.010512 | 0.0 | 2.07 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 2.73 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.10 Other | | 0.04445 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 966078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966078 -306.29119 -306.29119 58.04793 60.287357 -39.155922 153.01235 -306.29119 0 966100 -306.29156 -306.29156 2.4878389 1.5538096 3.5070245 2.4026826 -306.29156 0 966200 -306.2916 -306.2916 0.42092146 0.58783615 0.5407254 0.13420283 -306.2916 0 966300 -306.2916 -306.2916 -0.031318538 -0.093253912 0.042642286 -0.043343988 -306.2916 0 966400 -306.2916 -306.2916 -0.00015652149 -0.0012598775 0.0013993048 -0.00060899178 -306.2916 0 966465 -306.2916 -306.2916 0.0037459322 0.0033328309 0.0044093464 0.0034956193 -306.2916 0 Loop time of 0.336949 on 1 procs for 387 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.291190518 -306.291600862 -306.291600862 Force two-norm initial, final = 0.211809 7.92482e-06 Force max component initial, final = 0.181633 5.23517e-06 Final line search alpha, max atom move = 1 5.23517e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28407 | 0.28407 | 0.28407 | 0.0 | 84.31 Neigh | 0.014371 | 0.014371 | 0.014371 | 0.0 | 4.27 Comm | 0.0099249 | 0.0099249 | 0.0099249 | 0.0 | 2.95 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.10 Other | | 0.02818 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 966465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966465 -306.28874 -306.28874 32.035477 42.795833 -44.608265 97.918863 -306.28874 0 966500 -306.28889 -306.28889 -0.60058871 0.38003906 -2.1176263 -0.064178889 -306.28889 0 966600 -306.2889 -306.2889 0.33683417 0.73259019 0.26696034 0.010951972 -306.2889 0 966700 -306.2889 -306.2889 0.37536915 0.26392958 0.21732146 0.64485641 -306.2889 0 966800 -306.2889 -306.2889 0.026542914 0.042115576 -0.017603561 0.055116728 -306.2889 0 966890 -306.2889 -306.2889 0.00013669386 -0.010039844 0.0051476767 0.0053022491 -306.2889 0 Loop time of 0.371963 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.288736474 -306.288896659 -306.288896659 Force two-norm initial, final = 0.143624 1.56115e-05 Force max component initial, final = 0.116247 1.19192e-05 Final line search alpha, max atom move = 1 1.19192e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3164 | 0.3164 | 0.3164 | 0.0 | 85.06 Neigh | 0.012946 | 0.012946 | 0.012946 | 0.0 | 3.48 Comm | 0.010561 | 0.010561 | 0.010561 | 0.0 | 2.84 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.10 Other | | 0.0316 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 966890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966890 -306.28753 -306.28753 12.463018 38.16476 -41.691698 40.915994 -306.28753 0 966900 -306.28756 -306.28756 4.8671142 -2.9990132 13.377794 4.2225621 -306.28756 0 967000 -306.28756 -306.28756 0.84516064 2.3574482 -0.16493633 0.34297003 -306.28756 0 967100 -306.28757 -306.28757 0.2742014 -0.0093613127 0.24086368 0.59110182 -306.28757 0 967200 -306.28757 -306.28757 0.30994274 0.5128351 0.51678234 -0.099789235 -306.28757 0 967300 -306.28757 -306.28757 0.036096732 0.064345152 -0.045749229 0.089694272 -306.28757 0 967400 -306.28757 -306.28757 0.0013585715 -0.00033246603 0.0071109885 -0.0027028081 -306.28757 0 967500 -306.28757 -306.28757 0.00066071751 0.00096572087 -0.00043467482 0.0014511065 -306.28757 0 967600 -306.28757 -306.28757 7.7402756e-05 0.00010234783 8.5769475e-05 4.4090964e-05 -306.28757 0 967662 -306.28757 -306.28757 1.069978e-06 1.7418418e-05 1.4683055e-05 -2.8891538e-05 -306.28757 0 Loop time of 0.661002 on 1 procs for 772 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 = -306.2875347 -306.287565427 -306.287565427 Force two-norm initial, final = 0.0846013 4.45996e-08 Force max component initial, final = 0.0494987 3.43012e-08 Final line search alpha, max atom move = 1 3.43012e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58147 | 0.58147 | 0.58147 | 0.0 | 87.97 Neigh | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 0.28 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 2.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 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: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 967662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967662 -306.28833 -306.28833 -6.6013071 37.668663 -35.403243 -22.069342 -306.28833 0 967700 -306.28835 -306.28835 -0.14651879 -0.16943403 -0.18463911 -0.085483241 -306.28835 0 967800 -306.28835 -306.28835 -0.27262983 -0.74929337 -0.13933768 0.070741572 -306.28835 0 967900 -306.28835 -306.28835 -0.42830124 -0.36003737 -0.60858225 -0.31628411 -306.28835 0 968000 -306.28835 -306.28835 -0.14523514 0.021100561 -0.25098212 -0.20582387 -306.28835 0 968100 -306.28835 -306.28835 0.013906527 -0.011087093 -0.027275832 0.080082507 -306.28835 0 968136 -306.28835 -306.28835 0.035815279 0.033628451 0.026686215 0.047131169 -306.28835 0 Loop time of 0.421959 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.288334463 -306.28834911 -306.28834911 Force two-norm initial, final = 0.067679 7.65869e-05 Force max component initial, final = 0.0447235 5.59586e-05 Final line search alpha, max atom move = 1 5.59586e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36872 | 0.36872 | 0.36872 | 0.0 | 87.38 Neigh | 0.0034912 | 0.0034912 | 0.0034912 | 0.0 | 0.83 Comm | 0.012066 | 0.012066 | 0.012066 | 0.0 | 2.86 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.10 Other | | 0.03717 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 968136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968136 -306.29071 -306.29071 -32.632172 25.989513 -29.970388 -93.915643 -306.29071 0 968200 -306.29083 -306.29083 13.213145 13.851376 18.052946 7.7351132 -306.29083 0 968300 -306.29084 -306.29084 0.10579915 -0.016767477 0.13607615 0.19808878 -306.29084 0 968400 -306.29084 -306.29084 0.077137137 0.13719803 -0.032540358 0.12675374 -306.29084 0 968500 -306.29084 -306.29084 -0.97493294 -0.9540518 -1.0805071 -0.89023997 -306.29084 0 968600 -306.29084 -306.29084 0.008495203 0.045872912 -0.0071320722 -0.013255231 -306.29084 0 968700 -306.29084 -306.29084 0.00062769486 -0.00011308672 0.0019713026 2.4868655e-05 -306.29084 0 968800 -306.29084 -306.29084 4.4375716e-05 5.2905944e-05 3.4465238e-05 4.5755965e-05 -306.29084 0 968900 -306.29084 -306.29084 8.4840182e-08 3.8511959e-08 1.6564786e-07 5.0360725e-08 -306.29084 0 968956 -306.29084 -306.29084 2.5615929e-11 -3.8640644e-11 6.5628594e-10 -5.4079751e-10 -306.29084 0 Loop time of 0.688371 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.290708055 -306.290838168 -306.290838168 Force two-norm initial, final = 0.126088 3.36617e-12 Force max component initial, final = 0.111503 7.79166e-13 Final line search alpha, max atom move = 1 7.79166e-13 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5994 | 0.5994 | 0.5994 | 0.0 | 87.07 Neigh | 0.010366 | 0.010366 | 0.010366 | 0.0 | 1.51 Comm | 0.018911 | 0.018911 | 0.018911 | 0.0 | 2.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.10 Other | | 0.05887 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 968956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968956 -306.29363 -306.29363 -70.220469 -4.7205206 -29.74214 -176.19875 -306.29363 0 969000 -306.29402 -306.29402 -5.603622 9.1961322 -12.345757 -13.661242 -306.29402 0 969100 -306.29405 -306.29405 -0.28340072 -0.26935451 -0.42563622 -0.15521142 -306.29405 0 969200 -306.29405 -306.29405 -0.015150736 -0.012239387 -0.048249505 0.015036685 -306.29405 0 969300 -306.29405 -306.29405 -0.0072750676 0.0010457896 -0.00091345548 -0.021957537 -306.29405 0 969400 -306.29405 -306.29405 -5.2669092e-05 -0.00050390531 -0.0002502737 0.00059617173 -306.29405 0 969500 -306.29405 -306.29405 -3.9610777e-06 2.778701e-05 6.2710114e-05 -0.00010238036 -306.29405 0 969550 -306.29405 -306.29405 -5.9840751e-05 -6.1810236e-05 -7.2579927e-05 -4.5132091e-05 -306.29405 0 Loop time of 0.531707 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293631157 -306.294052152 -306.294052152 Force two-norm initial, final = 0.221071 1.25387e-07 Force max component initial, final = 0.209182 8.61556e-08 Final line search alpha, max atom move = 1 8.61556e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45305 | 0.45305 | 0.45305 | 0.0 | 85.21 Neigh | 0.017345 | 0.017345 | 0.017345 | 0.0 | 3.26 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 2.90 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.10 Other | | 0.04522 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 969550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969550 -306.29665 -306.29665 -120.18368 -52.642904 -38.451935 -269.4562 -306.29665 0 969600 -306.29757 -306.29757 -1.2192838 -1.1670327 -1.9480158 -0.54280287 -306.29757 0 969700 -306.29761 -306.29761 -0.29123202 -1.5354112 -0.018903649 0.68061884 -306.29761 0 969800 -306.29761 -306.29761 0.038370321 1.1402967 -0.050621068 -0.97456466 -306.29761 0 969900 -306.29761 -306.29761 -0.035368725 -0.044882407 -0.016866537 -0.044357231 -306.29761 0 970000 -306.29761 -306.29761 -0.0024752437 -0.0027264937 -0.0017250466 -0.0029741907 -306.29761 0 970100 -306.29761 -306.29761 -4.8528012e-06 3.4885567e-05 -8.4953449e-05 3.5509478e-05 -306.29761 0 970158 -306.29761 -306.29761 -4.2785714e-05 -3.7217244e-05 -4.8953774e-05 -4.2186122e-05 -306.29761 0 Loop time of 0.541172 on 1 procs for 608 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 = -306.29665066 -306.297610951 -306.297610951 Force two-norm initial, final = 0.341353 8.8676e-08 Force max component initial, final = 0.319855 5.80957e-08 Final line search alpha, max atom move = 1 5.80957e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46014 | 0.46014 | 0.46014 | 0.0 | 85.03 Neigh | 0.018874 | 0.018874 | 0.018874 | 0.0 | 3.49 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 2.93 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.10 Other | | 0.04561 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 970158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970158 -306.30055 -306.30055 -179.86234 -108.90343 -57.627721 -373.05587 -306.30055 0 970200 -306.30223 -306.30223 21.198862 -16.860811 58.965693 21.491703 -306.30223 0 970300 -306.30236 -306.30236 -5.1630237 -3.1225526 -6.1434317 -6.2230868 -306.30236 0 970400 -306.30239 -306.30239 0.4943511 0.82442842 1.0906974 -0.43207254 -306.30239 0 970500 -306.30239 -306.30239 0.83060614 0.77248983 1.2213514 0.49797722 -306.30239 0 970600 -306.30239 -306.30239 0.01041532 0.030164927 0.036292788 -0.035211754 -306.30239 0 970700 -306.30239 -306.30239 0.014501474 -0.042772148 0.051167178 0.035109391 -306.30239 0 970800 -306.30239 -306.30239 0.021688243 -0.012858415 0.040467705 0.037455438 -306.30239 0 970861 -306.30239 -306.30239 -0.012984999 -0.009306575 -0.013815148 -0.015833274 -306.30239 0 Loop time of 0.652236 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300550125 -306.302390982 -306.302390982 Force two-norm initial, final = 0.481909 3.14332e-05 Force max component initial, final = 0.442733 1.87911e-05 Final line search alpha, max atom move = 1 1.87911e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52684 | 0.52684 | 0.52684 | 0.0 | 80.77 Neigh | 0.052632 | 0.052632 | 0.052632 | 0.0 | 8.07 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 3.13 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.10 Other | | 0.05161 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 970861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970861 -306.30763 -306.30763 -242.14181 -158.40061 -85.197936 -482.82689 -306.30763 0 970900 -306.31043 -306.31043 -20.199573 -36.945699 10.099232 -33.752253 -306.31043 0 971000 -306.31075 -306.31075 -1.0216684 -2.117957 0.98729463 -1.9343428 -306.31075 0 971100 -306.31075 -306.31075 -0.80438289 -0.8637042 -0.74974576 -0.79969871 -306.31075 0 971200 -306.31075 -306.31075 0.28685538 0.39216886 0.23357221 0.23482506 -306.31075 0 971300 -306.31075 -306.31075 -0.00014442446 0.00053461369 -0.0002713872 -0.00069649986 -306.31075 0 971400 -306.31075 -306.31075 0.0015591187 0.0016566473 0.0018489362 0.0011717726 -306.31075 0 971500 -306.31075 -306.31075 6.7972968e-06 -3.482234e-05 1.9466242e-05 3.5747988e-05 -306.31075 0 971600 -306.31075 -306.31075 -2.203069e-06 -3.1615747e-06 -1.1173406e-06 -2.3302918e-06 -306.31075 0 971700 -306.31075 -306.31075 -4.6844713e-09 -2.5216985e-09 -3.762758e-09 -7.7689574e-09 -306.31075 0 971774 -306.31075 -306.31075 3.4764832e-09 4.2856892e-10 2.0866889e-09 7.9141919e-09 -306.31075 0 Loop time of 0.80471 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307633172 -306.31075373 -306.31075373 Force two-norm initial, final = 0.630635 1.05374e-11 Force max component initial, final = 0.572817 9.38952e-12 Final line search alpha, max atom move = 1 9.38952e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68589 | 0.68589 | 0.68589 | 0.0 | 85.23 Neigh | 0.02738 | 0.02738 | 0.02738 | 0.0 | 3.40 Comm | 0.023476 | 0.023476 | 0.023476 | 0.0 | 2.92 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.06698 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 971774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971774 -306.32149 -306.32149 -294.94145 -185.80226 -114.5107 -584.51138 -306.32149 0 971800 -306.32543 -306.32543 1.709722 20.076903 9.1496123 -24.09735 -306.32543 0 971900 -306.3261 -306.3261 -1.7850781 2.3569855 2.9054105 -10.61763 -306.3261 0 972000 -306.32615 -306.32615 2.9767347 3.079182 5.761307 0.089715113 -306.32615 0 972100 -306.32615 -306.32615 0.91060859 0.61090518 1.4460641 0.67485649 -306.32615 0 972200 -306.32616 -306.32616 -0.13603333 -0.16409535 -0.16789519 -0.076109446 -306.32616 0 972300 -306.32616 -306.32616 0.12092081 0.14224473 0.10622265 0.11429506 -306.32616 0 972400 -306.32616 -306.32616 0.015331084 0.022851258 0.00075972283 0.022382271 -306.32616 0 972452 -306.32616 -306.32616 8.9098067e-05 0.00012374662 9.0764141e-05 5.2783438e-05 -306.32616 0 Loop time of 0.635748 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 = -306.321487952 -306.326159054 -306.326159054 Force two-norm initial, final = 0.763683 1.08062e-06 Force max component initial, final = 0.693141 2.33863e-07 Final line search alpha, max atom move = 1 2.33863e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51602 | 0.51602 | 0.51602 | 0.0 | 81.17 Neigh | 0.048945 | 0.048945 | 0.048945 | 0.0 | 7.70 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.07 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.09 Other | | 0.05055 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 124 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 : 972452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972452 -306.34587 -306.34587 -327.77239 -185.11768 -137.48093 -660.71857 -306.34587 0 972500 -306.35161 -306.35161 -10.026012 -13.926556 -43.879722 27.728242 -306.35161 0 972600 -306.35205 -306.35205 -12.543382 -13.73167 -11.376327 -12.522148 -306.35205 0 972700 -306.35205 -306.35205 -0.0071464652 0.013560446 -0.10273723 0.067737392 -306.35205 0 972800 -306.35205 -306.35205 0.00076541275 0.0083444139 -0.0043376785 -0.0017104971 -306.35205 0 972900 -306.35205 -306.35205 -0.0085931323 -0.011112475 -0.0040676598 -0.010599262 -306.35205 0 973000 -306.35205 -306.35205 0.00042423093 0.00041024916 0.00033463502 0.0005278086 -306.35205 0 973100 -306.35205 -306.35205 -9.361717e-07 -4.8730178e-07 -1.485547e-06 -8.3566633e-07 -306.35205 0 973200 -306.35205 -306.35205 -1.7773737e-07 -1.9191409e-07 -1.312456e-07 -2.1005244e-07 -306.35205 0 973300 -306.35205 -306.35205 -1.3412962e-08 -8.6305651e-09 -1.50431e-08 -1.6565221e-08 -306.35205 0 973334 -306.35205 -306.35205 2.4591247e-09 1.7421807e-09 1.7175708e-09 3.9176225e-09 -306.35205 0 Loop time of 0.802768 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.345874678 -306.352053222 -306.352053222 Force two-norm initial, final = 0.858552 6.51474e-12 Force max component initial, final = 0.783083 4.64346e-12 Final line search alpha, max atom move = 1 4.64346e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66983 | 0.66983 | 0.66983 | 0.0 | 83.44 Neigh | 0.04202 | 0.04202 | 0.04202 | 0.0 | 5.23 Comm | 0.023887 | 0.023887 | 0.023887 | 0.0 | 2.98 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.11 Other | | 0.066 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 973334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973334 -306.38327 -306.38327 -345.14051 -171.5065 -152.01864 -711.89638 -306.38327 0 973400 -306.39056 -306.39056 -72.283757 -36.072056 -121.23385 -59.545366 -306.39056 0 973500 -306.39075 -306.39075 -0.96395217 -2.9789614 0.20687575 -0.11977086 -306.39075 0 973600 -306.39076 -306.39076 -0.49713981 -0.093125462 -1.1170253 -0.28126866 -306.39076 0 973700 -306.39076 -306.39076 -0.043786833 0.11724137 -0.28046333 0.031861458 -306.39076 0 973800 -306.39076 -306.39076 -0.40965262 -0.3781382 -0.4534036 -0.39741605 -306.39076 0 973898 -306.39076 -306.39076 0.0095023915 0.016597721 -0.0030286063 0.01493806 -306.39076 0 Loop time of 0.518935 on 1 procs for 564 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.3832659 -306.390757242 -306.390757242 Force two-norm initial, final = 0.920818 2.73833e-05 Force max component initial, final = 0.843241 1.96478e-05 Final line search alpha, max atom move = 1 1.96478e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42482 | 0.42482 | 0.42482 | 0.0 | 81.86 Neigh | 0.0367 | 0.0367 | 0.0367 | 0.0 | 7.07 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 2.97 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.10 Other | | 0.04142 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 95 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973898 -306.43423 -306.43423 -359.63951 -167.95133 -161.12007 -749.84714 -306.43423 0 973900 -306.43469 -306.43469 -63.47254 -125.40576 -126.86443 61.85257 -306.43469 0 974000 -306.44279 -306.44279 2.5876664 6.8084887 15.262029 -14.307518 -306.44279 0 974100 -306.44284 -306.44284 -0.08899084 -0.19302528 0.014395136 -0.08834237 -306.44284 0 974200 -306.44284 -306.44284 0.28587903 0.26378536 0.096682513 0.49716922 -306.44284 0 974300 -306.44284 -306.44284 -0.016117195 0.034129773 -0.123772 0.041290644 -306.44284 0 974399 -306.44284 -306.44284 0.00020417049 0.00022887223 0.00013199544 0.00025164379 -306.44284 0 Loop time of 0.502986 on 1 procs for 501 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.434227182 -306.442837236 -306.442837236 Force two-norm initial, final = 0.969494 6.97869e-07 Force max component initial, final = 0.887664 2.97935e-07 Final line search alpha, max atom move = 1 2.97935e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39388 | 0.39388 | 0.39388 | 0.0 | 78.31 Neigh | 0.052904 | 0.052904 | 0.052904 | 0.0 | 10.52 Comm | 0.015862 | 0.015862 | 0.015862 | 0.0 | 3.15 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.03982 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 123 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 : 974399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974399 -306.4974 -306.4974 -366.73838 -164.94631 -165.04532 -770.22351 -306.4974 0 974400 -306.49767 -306.49767 166.63861 293.04358 292.43222 -85.559963 -306.49767 0 974500 -306.50651 -306.50651 -21.85059 -10.416632 -34.58735 -20.54779 -306.50651 0 974600 -306.50663 -306.50663 -0.90063919 -1.021396 -0.64796383 -1.0325578 -306.50663 0 974700 -306.50664 -306.50664 -0.89464073 -1.5465479 -0.61519371 -0.52218056 -306.50664 0 974800 -306.50664 -306.50664 -0.0025068373 -0.19386703 -0.030702198 0.21704871 -306.50664 0 974900 -306.50664 -306.50664 0.0015543859 0.0040081719 0.002293919 -0.0016389332 -306.50664 0 975000 -306.50664 -306.50664 5.7115626e-05 -2.2837982e-07 3.0254656e-05 0.0001413206 -306.50664 0 975093 -306.50664 -306.50664 -1.0265292e-06 -1.5233678e-06 -2.8076248e-06 1.251405e-06 -306.50664 0 Loop time of 0.637007 on 1 procs for 694 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 = -306.497402365 -306.506638585 -306.506638585 Force two-norm initial, final = 0.995428 4.14789e-09 Force max component initial, final = 0.911247 3.31957e-09 Final line search alpha, max atom move = 1 3.31957e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51074 | 0.51074 | 0.51074 | 0.0 | 80.18 Neigh | 0.056636 | 0.056636 | 0.056636 | 0.0 | 8.89 Comm | 0.01937 | 0.01937 | 0.01937 | 0.0 | 3.04 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.04952 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 142 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 : 975093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975093 -306.5689 -306.5689 -358.09567 -155.23604 -160.7885 -758.26247 -306.5689 0 975100 -306.5749 -306.5749 -18.413446 -0.64309413 2.0291497 -56.626392 -306.5749 0 975200 -306.57769 -306.57769 -0.84838181 -0.68138045 -3.6207227 1.7569577 -306.57769 0 975300 -306.57782 -306.57782 0.10845668 0.11078275 0.22473847 -0.010151169 -306.57782 0 975400 -306.57782 -306.57782 0.20451297 0.16029523 0.22697806 0.22626562 -306.57782 0 975500 -306.57782 -306.57782 -0.00031756975 0.011404593 -0.0059863441 -0.0063709578 -306.57782 0 975600 -306.57782 -306.57782 0.00049223746 0.0013407554 0.00043101107 -0.00029505405 -306.57782 0 975700 -306.57782 -306.57782 9.7697944e-07 -2.4437272e-06 9.0012461e-06 -3.6265806e-06 -306.57782 0 975800 -306.57782 -306.57782 -1.2423549e-10 2.9362621e-09 1.8416549e-09 -5.1506235e-09 -306.57782 0 975854 -306.57782 -306.57782 1.586635e-08 -5.2480188e-09 1.058367e-08 4.2263397e-08 -306.57782 0 Loop time of 0.67807 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.568903186 -306.577822417 -306.577822417 Force two-norm initial, final = 0.978398 7.55107e-11 Force max component initial, final = 0.896584 4.99846e-11 Final line search alpha, max atom move = 1 4.99846e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56836 | 0.56836 | 0.56836 | 0.0 | 83.82 Neigh | 0.033465 | 0.033465 | 0.033465 | 0.0 | 4.94 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 2.98 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Other | | 0.05521 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975854 -306.64171 -306.64171 -327.41166 -140.89493 -144.20509 -697.13496 -306.64171 0 975900 -306.64889 -306.64889 -155.0766 -146.11107 -152.02962 -167.08912 -306.64889 0 976000 -306.64908 -306.64908 12.665595 -31.553708 45.641753 23.908741 -306.64908 0 976100 -306.64909 -306.64909 0.4056578 0.38640384 0.44164581 0.38892377 -306.64909 0 976200 -306.64909 -306.64909 -0.056343256 -0.12027998 0.047325152 -0.096074936 -306.64909 0 976300 -306.64909 -306.64909 -8.8110897e-05 -0.00020128985 -7.6948646e-05 1.3905809e-05 -306.64909 0 976370 -306.64909 -306.64909 -0.00028403406 -0.00033610569 -0.00033588846 -0.00018010803 -306.64909 0 Loop time of 0.501319 on 1 procs for 516 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 = -306.641705122 -306.649092838 -306.649092838 Force two-norm initial, final = 0.898152 6.01284e-07 Force max component initial, final = 0.823869 3.9695e-07 Final line search alpha, max atom move = 1 3.9695e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40284 | 0.40284 | 0.40284 | 0.0 | 80.36 Neigh | 0.041898 | 0.041898 | 0.041898 | 0.0 | 8.36 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 3.11 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.10 Other | | 0.04041 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976370 -306.70625 -306.70625 -270.81177 -123.43386 -112.89542 -576.10602 -306.70625 0 976400 -306.71073 -306.71073 18.518614 30.267796 46.24081 -20.952763 -306.71073 0 976500 -306.71115 -306.71115 -1.5619993 -2.4914147 -1.6843205 -0.51026271 -306.71115 0 976600 -306.71115 -306.71115 1.2082134 1.5397054 2.0312281 0.053706775 -306.71115 0 976700 -306.71115 -306.71115 0.81498404 0.46225413 1.5986922 0.38400582 -306.71115 0 976800 -306.71115 -306.71115 0.59977833 0.42828102 0.78033128 0.5907227 -306.71115 0 976900 -306.71115 -306.71115 0.047987491 0.088481205 0.065567266 -0.010085997 -306.71115 0 977000 -306.71115 -306.71115 0.0008901774 0.0035034285 -0.00030907183 -0.00052382448 -306.71115 0 977042 -306.71115 -306.71115 0.0043503941 -0.0054420557 0.013077292 0.0054159463 -306.71115 0 Loop time of 0.587115 on 1 procs for 672 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.706248026 -306.711151482 -306.711151482 Force two-norm initial, final = 0.742204 1.86383e-05 Force max component initial, final = 0.680525 1.54407e-05 Final line search alpha, max atom move = 1 1.54407e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49591 | 0.49591 | 0.49591 | 0.0 | 84.47 Neigh | 0.02575 | 0.02575 | 0.02575 | 0.0 | 4.39 Comm | 0.016499 | 0.016499 | 0.016499 | 0.0 | 2.81 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.04825 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977042 -306.75293 -306.75293 -190.38804 -102.18906 -69.15524 -399.81982 -306.75293 0 977100 -306.75517 -306.75517 3.5773898 1.1691918 5.7406947 3.8222828 -306.75517 0 977200 -306.75524 -306.75524 -0.59231648 -0.64368728 -0.50323911 -0.63002303 -306.75524 0 977300 -306.75524 -306.75524 0.054444686 0.070204753 0.19915621 -0.10602691 -306.75524 0 977400 -306.75524 -306.75524 -0.025157181 -0.041517169 0.020677376 -0.05463175 -306.75524 0 977500 -306.75524 -306.75524 -0.1285425 -0.11791409 -0.14650156 -0.12121183 -306.75524 0 977600 -306.75524 -306.75524 -0.0068753196 -0.0081052773 -0.0041173726 -0.0084033089 -306.75524 0 977700 -306.75524 -306.75524 -0.0013884931 0.0072914002 -0.0025066616 -0.008950218 -306.75524 0 977800 -306.75524 -306.75524 -0.0081721461 -0.001110564 -0.0088696674 -0.014536207 -306.75524 0 977900 -306.75524 -306.75524 -4.7620272e-06 -2.1654968e-06 -2.9019922e-06 -9.2185927e-06 -306.75524 0 978000 -306.75524 -306.75524 -1.5674932e-06 -2.5405145e-06 -1.8636917e-06 -2.982733e-07 -306.75524 0 978100 -306.75524 -306.75524 -2.9677034e-08 -1.0822297e-08 -3.682338e-08 -4.1385424e-08 -306.75524 0 978200 -306.75524 -306.75524 6.7483397e-10 1.7680435e-09 -1.1931948e-09 1.4496532e-09 -306.75524 0 978261 -306.75524 -306.75524 -1.9207688e-10 -1.388872e-10 -1.0966671e-09 6.5932367e-10 -306.75524 0 Loop time of 1.05319 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.752929147 -306.755240684 -306.755240684 Force two-norm initial, final = 0.517487 1.87523e-12 Force max component initial, final = 0.472117 1.29454e-12 Final line search alpha, max atom move = 1 1.29454e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90941 | 0.90941 | 0.90941 | 0.0 | 86.35 Neigh | 0.023683 | 0.023683 | 0.023683 | 0.0 | 2.25 Comm | 0.028905 | 0.028905 | 0.028905 | 0.0 | 2.74 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.10 Other | | 0.08992 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 978261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978261 -306.77562 -306.77562 -97.117044 -75.606156 -22.969691 -192.77528 -306.77562 0 978300 -306.77613 -306.77613 -3.1122581 -14.367047 8.4678612 -3.4375887 -306.77613 0 978400 -306.77617 -306.77617 -0.68812987 -0.56705719 -0.60879906 -0.88853337 -306.77617 0 978500 -306.77617 -306.77617 0.038004532 -0.21343911 -0.08044834 0.40790105 -306.77617 0 978600 -306.77617 -306.77617 -0.031574607 0.13004306 -0.10627538 -0.1184915 -306.77617 0 978700 -306.77617 -306.77617 -0.0049631308 0.013779686 -0.050111287 0.021442208 -306.77617 0 978753 -306.77617 -306.77617 0.068095358 0.044971616 0.076740889 0.082573571 -306.77617 0 Loop time of 0.414356 on 1 procs for 492 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.775616776 -306.776171081 -306.776171081 Force two-norm initial, final = 0.25746 0.000143628 Force max component initial, final = 0.227578 9.74879e-05 Final line search alpha, max atom move = 1 9.74879e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35327 | 0.35327 | 0.35327 | 0.0 | 85.26 Neigh | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.46 Comm | 0.0122 | 0.0122 | 0.0122 | 0.0 | 2.94 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.11 Other | | 0.03398 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 978753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978753 -306.77387 -306.77387 2.2367727 -26.887867 16.396081 17.202104 -306.77387 0 978800 -306.77391 -306.77391 -0.096112824 0.25743955 -0.39245516 -0.15332287 -306.77391 0 978900 -306.77392 -306.77392 0.0010831553 -0.028364192 0.30816424 -0.27655058 -306.77392 0 979000 -306.77392 -306.77392 0.011388797 -0.02104231 0.029606455 0.025602245 -306.77392 0 979100 -306.77392 -306.77392 0.11239582 0.19519887 -0.0087377764 0.15072635 -306.77392 0 979200 -306.77392 -306.77392 -7.7530319e-06 0.0010192178 -0.00026498959 -0.00077748733 -306.77392 0 979300 -306.77392 -306.77392 -5.2023294e-07 -4.5240422e-07 4.4146712e-07 -1.5497617e-06 -306.77392 0 979400 -306.77392 -306.77392 1.8216306e-08 -3.3857972e-08 4.4862687e-08 4.3644203e-08 -306.77392 0 979407 -306.77392 -306.77392 1.3699692e-09 -8.6778401e-10 7.6346736e-11 4.9013447e-09 -306.77392 0 Loop time of 0.561345 on 1 procs for 654 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 = -306.773868934 -306.773915713 -306.773915713 Force two-norm initial, final = 0.0478431 2.16302e-11 Force max component initial, final = 0.0317382 6.18325e-12 Final line search alpha, max atom move = 1 6.18325e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49251 | 0.49251 | 0.49251 | 0.0 | 87.74 Neigh | 0.0046072 | 0.0046072 | 0.0046072 | 0.0 | 0.82 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 2.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.04843 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 979407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979407 -306.75176 -306.75176 116.78702 90.477781 44.626144 215.25713 -306.75176 0 979500 -306.75236 -306.75236 -0.75455827 -1.9190496 -1.221882 0.87725677 -306.75236 0 979600 -306.75237 -306.75237 0.83204325 0.41505606 1.0474304 1.0336433 -306.75237 0 979700 -306.75237 -306.75237 0.4883277 0.89203379 0.020374306 0.55257501 -306.75237 0 979800 -306.75237 -306.75237 -0.38375299 -0.60776827 -0.4371281 -0.10636261 -306.75237 0 979870 -306.75237 -306.75237 -0.042428867 -0.035359922 -0.043711028 -0.048215651 -306.75237 0 Loop time of 0.424349 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.751763891 -306.752366578 -306.752366578 Force two-norm initial, final = 0.291816 0.000110737 Force max component initial, final = 0.254088 5.69103e-05 Final line search alpha, max atom move = 1 5.69103e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35615 | 0.35615 | 0.35615 | 0.0 | 83.93 Neigh | 0.019817 | 0.019817 | 0.019817 | 0.0 | 4.67 Comm | 0.012097 | 0.012097 | 0.012097 | 0.0 | 2.85 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.10 Other | | 0.03577 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 979870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979870 -306.71535 -306.71535 221.71152 234.30081 59.578629 371.25511 -306.71535 0 979900 -306.71681 -306.71681 67.872857 52.859666 97.437793 53.321112 -306.71681 0 980000 -306.71698 -306.71698 -3.6386965 -4.1035812 -5.7118804 -1.1006279 -306.71698 0 980100 -306.71698 -306.71698 0.036055677 -0.38006011 0.27862381 0.20960333 -306.71698 0 980200 -306.71698 -306.71698 -0.036186716 -0.1302563 -0.1154556 0.13715175 -306.71698 0 980300 -306.71698 -306.71698 -0.096007616 -0.092567256 -0.10669019 -0.088765399 -306.71698 0 980400 -306.71698 -306.71698 -1.5597872e-05 -5.2033161e-05 -0.00029542013 0.00030065967 -306.71698 0 980500 -306.71698 -306.71698 -0.00024488656 -9.6506863e-05 -0.00027239757 -0.00036575525 -306.71698 0 980600 -306.71698 -306.71698 6.4731272e-07 -2.0992797e-06 -3.3951672e-06 7.4363851e-06 -306.71698 0 980700 -306.71698 -306.71698 -4.3882669e-08 -7.3372645e-08 4.2026785e-08 -1.0030215e-07 -306.71698 0 980786 -306.71698 -306.71698 5.7317456e-09 2.6945781e-09 9.466747e-09 5.0339117e-09 -306.71698 0 Loop time of 0.788511 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.715347706 -306.716981929 -306.716981929 Force two-norm initial, final = 0.539054 1.33313e-11 Force max component initial, final = 0.438288 1.11811e-11 Final line search alpha, max atom move = 1 1.11811e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68111 | 0.68111 | 0.68111 | 0.0 | 86.38 Neigh | 0.017771 | 0.017771 | 0.017771 | 0.0 | 2.25 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 2.74 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.11 Other | | 0.06698 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 980786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980786 -306.67132 -306.67132 285.00132 334.32481 62.816491 457.86265 -306.67132 0 980800 -306.67322 -306.67322 -16.457547 -84.895164 41.968326 -6.4458035 -306.67322 0 980900 -306.67372 -306.67372 0.99308153 3.1662504 -3.1204898 2.933484 -306.67372 0 981000 -306.67373 -306.67373 -2.1051367 -2.4757275 -3.1848736 -0.65480894 -306.67373 0 981100 -306.67373 -306.67373 -1.5532015 -3.1458289 0.13784048 -1.651616 -306.67373 0 981200 -306.67373 -306.67373 0.10135044 -0.14348882 0.67450665 -0.22696652 -306.67373 0 981300 -306.67373 -306.67373 0.0088067557 0.0095130511 0.0085852003 0.0083220158 -306.67373 0 981400 -306.67373 -306.67373 3.2274541e-05 3.1731102e-05 2.7920403e-05 3.7172119e-05 -306.67373 0 981492 -306.67373 -306.67373 -2.0259722e-05 -2.0348599e-05 -2.0150919e-05 -2.0279648e-05 -306.67373 0 Loop time of 0.637462 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.671321735 -306.67373119 -306.67373119 Force two-norm initial, final = 0.691366 4.15844e-08 Force max component initial, final = 0.540676 2.4031e-08 Final line search alpha, max atom move = 1 2.4031e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53036 | 0.53036 | 0.53036 | 0.0 | 83.20 Neigh | 0.035261 | 0.035261 | 0.035261 | 0.0 | 5.53 Comm | 0.019108 | 0.019108 | 0.019108 | 0.0 | 3.00 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05205 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 981492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981492 -306.62548 -306.62548 301.86187 370.22142 57.840122 477.52405 -306.62548 0 981500 -306.62716 -306.62716 -95.521026 -123.78483 -46.349217 -116.42903 -306.62716 0 981600 -306.62803 -306.62803 0.93885481 1.2277896 0.3188891 1.2698857 -306.62803 0 981700 -306.62805 -306.62805 0.7609417 -0.76133035 1.942364 1.1017914 -306.62805 0 981800 -306.62805 -306.62805 0.43262882 0.070779417 1.1649835 0.062123522 -306.62805 0 981900 -306.62805 -306.62805 -2.0201963e-05 0.0009012081 -0.00091318338 -4.8630613e-05 -306.62805 0 982000 -306.62805 -306.62805 5.2274306e-05 -0.00023123694 0.0002694359 0.00011862396 -306.62805 0 982090 -306.62805 -306.62805 -9.4071638e-07 -6.3012904e-06 2.1416909e-05 -1.7937767e-05 -306.62805 0 Loop time of 0.526312 on 1 procs for 598 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.625482998 -306.628054144 -306.628054144 Force two-norm initial, final = 0.733935 5.50883e-08 Force max component initial, final = 0.564088 2.53164e-08 Final line search alpha, max atom move = 1 2.53164e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44287 | 0.44287 | 0.44287 | 0.0 | 84.15 Neigh | 0.024596 | 0.024596 | 0.024596 | 0.0 | 4.67 Comm | 0.015256 | 0.015256 | 0.015256 | 0.0 | 2.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.10 Other | | 0.04294 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 982090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982090 -306.582 -306.582 282.46917 347.8811 48.438805 451.0876 -306.582 0 982100 -306.58348 -306.58348 164.31575 187.33041 84.968678 220.64816 -306.58348 0 982200 -306.58421 -306.58421 -3.1274617 -4.022021 -5.4178303 0.057466107 -306.58421 0 982300 -306.58421 -306.58421 -0.04860373 0.061076304 -0.34748762 0.14060013 -306.58421 0 982400 -306.58421 -306.58421 0.075955883 -0.085490387 0.12892558 0.18443245 -306.58421 0 982500 -306.58421 -306.58421 0.010103798 0.01426112 0.0024707641 0.01357951 -306.58421 0 982600 -306.58421 -306.58421 0.00022024345 -0.0018612269 0.0064181699 -0.0038962126 -306.58421 0 982700 -306.58421 -306.58421 -0.00012276979 -8.1770977e-05 -0.00013256286 -0.00015397552 -306.58421 0 982800 -306.58421 -306.58421 7.9254731e-08 1.5027397e-07 -9.4900207e-07 1.0364923e-06 -306.58421 0 982883 -306.58421 -306.58421 1.3214162e-08 2.4979825e-08 3.5543257e-08 -2.0880597e-08 -306.58421 0 Loop time of 0.72151 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.582004596 -306.584213296 -306.584213296 Force two-norm initial, final = 0.689619 5.72009e-11 Force max component initial, final = 0.533059 4.20301e-11 Final line search alpha, max atom move = 1 4.20301e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61145 | 0.61145 | 0.61145 | 0.0 | 84.75 Neigh | 0.028586 | 0.028586 | 0.028586 | 0.0 | 3.96 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 2.83 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.06018 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 982883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982883 -306.54373 -306.54373 238.85087 280.49005 36.482727 399.57983 -306.54373 0 982900 -306.54502 -306.54502 59.207034 86.432817 19.654823 71.533462 -306.54502 0 983000 -306.54531 -306.54531 -1.199428 -2.3189915 -4.3840306 3.104738 -306.54531 0 983100 -306.54532 -306.54532 0.79490262 1.2333785 0.85461675 0.29671257 -306.54532 0 983200 -306.54532 -306.54532 0.9816878 0.60036469 1.577255 0.76744373 -306.54532 0 983300 -306.54532 -306.54532 -0.023182329 0.010915141 -0.020170766 -0.060291361 -306.54532 0 983400 -306.54532 -306.54532 -0.076720147 -0.071466588 -0.09255437 -0.066139484 -306.54532 0 983500 -306.54532 -306.54532 -0.026580481 -0.025454644 -0.048101731 -0.0061850689 -306.54532 0 983600 -306.54532 -306.54532 0.023913177 0.011426277 0.017183619 0.043129634 -306.54532 0 983700 -306.54532 -306.54532 -0.00058434327 -0.00055110001 -0.00057902072 -0.00062290909 -306.54532 0 983738 -306.54532 -306.54532 3.8002058e-06 2.3297291e-05 6.3204771e-06 -1.8217151e-05 -306.54532 0 Loop time of 0.744945 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.54372631 -306.545315877 -306.545315877 Force two-norm initial, final = 0.588676 2.03813e-07 Force max component initial, final = 0.472366 4.86036e-08 Final line search alpha, max atom move = 1 4.86036e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63492 | 0.63492 | 0.63492 | 0.0 | 85.23 Neigh | 0.027456 | 0.027456 | 0.027456 | 0.0 | 3.69 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 2.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.11 Other | | 0.06074 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 983738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983738 -306.51259 -306.51259 179.36841 180.52077 23.136644 334.44783 -306.51259 0 983800 -306.51344 -306.51344 23.141589 80.750926 -28.855416 17.529258 -306.51344 0 983900 -306.51354 -306.51354 0.49218218 0.59655018 0.92434499 -0.044348629 -306.51354 0 984000 -306.51354 -306.51354 0.26132806 0.2608111 0.28917394 0.23399914 -306.51354 0 984100 -306.51354 -306.51354 0.70280172 0.75162941 0.66828857 0.68848718 -306.51354 0 984200 -306.51354 -306.51354 -0.0064096641 0.0025607898 0.013240491 -0.035030273 -306.51354 0 984236 -306.51354 -306.51354 -0.001773687 0.0026967013 0.00057014498 -0.0085879071 -306.51354 0 Loop time of 0.451239 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.512592968 -306.513539561 -306.513539561 Force two-norm initial, final = 0.45582 1.07516e-05 Force max component initial, final = 0.395503 1.0155e-05 Final line search alpha, max atom move = 1 1.0155e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37732 | 0.37732 | 0.37732 | 0.0 | 83.62 Neigh | 0.023812 | 0.023812 | 0.023812 | 0.0 | 5.28 Comm | 0.012944 | 0.012944 | 0.012944 | 0.0 | 2.87 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.10 Other | | 0.0366 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 984236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984236 -306.48975 -306.48975 104.60851 53.637167 9.3549713 250.8334 -306.48975 0 984300 -306.49013 -306.49013 4.5157645 -0.50984667 8.2732913 5.783849 -306.49013 0 984400 -306.49016 -306.49016 -0.011699721 0.2110426 0.12147194 -0.3676137 -306.49016 0 984500 -306.49016 -306.49016 0.23971328 0.091623866 0.027550031 0.59996595 -306.49016 0 984600 -306.49016 -306.49016 0.0031052744 0.0031587399 0.00310252 0.0030545633 -306.49016 0 984638 -306.49016 -306.49016 -1.1357545e-06 -1.5262086e-05 1.0244173e-05 1.6106499e-06 -306.49016 0 Loop time of 0.400372 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.489745719 -306.490160519 -306.490160519 Force two-norm initial, final = 0.305633 1.75793e-07 Force max component initial, final = 0.296705 3.72979e-08 Final line search alpha, max atom move = 1 3.72979e-08 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32265 | 0.32265 | 0.32265 | 0.0 | 80.59 Neigh | 0.032896 | 0.032896 | 0.032896 | 0.0 | 8.22 Comm | 0.011976 | 0.011976 | 0.011976 | 0.0 | 2.99 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.09 Other | | 0.03243 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 984638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984638 -306.47531 -306.47531 13.228362 -94.963424 -4.009808 138.65832 -306.47531 0 984700 -306.47545 -306.47545 -0.92410385 -2.0868114 -0.069211014 -0.61628911 -306.47545 0 984800 -306.47546 -306.47546 -0.2508465 -0.25885238 -0.28292636 -0.21076075 -306.47546 0 984900 -306.47546 -306.47546 -0.20524325 -0.27172296 -0.042093126 -0.30191367 -306.47546 0 985000 -306.47546 -306.47546 1.5317749 1.1297603 1.5084477 1.9571167 -306.47546 0 985100 -306.47546 -306.47546 9.8332247e-05 0.0079999783 -0.011748949 0.0040439677 -306.47546 0 985200 -306.47546 -306.47546 -0.00010832518 -2.6900505e-05 -0.00026196986 -3.610518e-05 -306.47546 0 985300 -306.47546 -306.47546 -1.5560275e-07 1.0050464e-06 -2.0303301e-07 -1.2688216e-06 -306.47546 0 985360 -306.47546 -306.47546 -7.4766985e-09 -1.2593793e-08 -1.1540505e-09 -8.6822517e-09 -306.47546 0 Loop time of 0.639386 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 = -306.47530874 -306.475456837 -306.475456837 Force two-norm initial, final = 0.201188 1.688e-10 Force max component initial, final = 0.164044 3.50945e-11 Final line search alpha, max atom move = 1 3.50945e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55732 | 0.55732 | 0.55732 | 0.0 | 87.16 Neigh | 0.0088584 | 0.0088584 | 0.0088584 | 0.0 | 1.39 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 2.72 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.11 Other | | 0.055 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 985360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985360 -306.46881 -306.46881 -82.46215 -240.17786 -16.410493 9.2019036 -306.46881 0 985400 -306.46912 -306.46912 -2.9947494 4.5914616 -12.309007 -1.2667032 -306.46912 0 985500 -306.46913 -306.46913 0.75066063 0.19463345 1.229296 0.82805241 -306.46913 0 985600 -306.46913 -306.46913 -0.0048241124 -0.013687793 -0.0074732904 0.0066887463 -306.46913 0 985700 -306.46913 -306.46913 -0.013066778 -0.013097773 -0.012677513 -0.013425048 -306.46913 0 985750 -306.46913 -306.46913 -0.00028325224 -0.00086212097 -0.009873887 0.0098862512 -306.46913 0 Loop time of 0.327604 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.468805666 -306.469133783 -306.469133783 Force two-norm initial, final = 0.291799 1.70056e-05 Force max component initial, final = 0.284159 1.16941e-05 Final line search alpha, max atom move = 1 1.16941e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28385 | 0.28385 | 0.28385 | 0.0 | 86.64 Neigh | 0.0074081 | 0.0074081 | 0.0074081 | 0.0 | 2.26 Comm | 0.0088952 | 0.0088952 | 0.0088952 | 0.0 | 2.72 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.11 Other | | 0.02703 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 985750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985750 -306.46995 -306.46995 -163.6994 -347.8261 -27.623773 -115.64833 -306.46995 0 985800 -306.47086 -306.47086 -4.8231024 -5.6268942 -4.3055759 -4.5368372 -306.47086 0 985900 -306.4709 -306.4709 -1.7294774 -1.3900216 2.7260972 -6.5245077 -306.4709 0 986000 -306.4709 -306.4709 -0.16181926 -0.17857473 -0.17624365 -0.13063939 -306.4709 0 986100 -306.4709 -306.4709 -0.20269186 -0.5919229 0.10572034 -0.12187303 -306.4709 0 986200 -306.4709 -306.4709 0.041937824 0.043852698 0.043133737 0.038827037 -306.4709 0 986259 -306.4709 -306.4709 -0.0035318788 -0.0083833595 -0.016514317 0.01430204 -306.4709 0 Loop time of 0.426936 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.46994586 -306.470900016 -306.470900016 Force two-norm initial, final = 0.444954 2.90526e-05 Force max component initial, final = 0.411463 1.95256e-05 Final line search alpha, max atom move = 1 1.95256e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36779 | 0.36779 | 0.36779 | 0.0 | 86.15 Neigh | 0.011639 | 0.011639 | 0.011639 | 0.0 | 2.73 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 2.78 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.10 Other | | 0.03513 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 986259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986259 -306.4786 -306.4786 -217.79456 -395.18012 -37.588626 -220.61492 -306.4786 0 986300 -306.48014 -306.48014 53.603642 30.241204 87.987827 42.581894 -306.48014 0 986400 -306.48036 -306.48036 0.89183351 -2.4734359 5.7552284 -0.60629197 -306.48036 0 986500 -306.48036 -306.48036 -1.2979997 -1.6724268 -0.58828531 -1.633287 -306.48036 0 986600 -306.48036 -306.48036 -0.24390044 -0.3508626 -0.20809608 -0.17274265 -306.48036 0 986700 -306.48036 -306.48036 -0.012286688 -0.011620342 -0.010786141 -0.014453583 -306.48036 0 986800 -306.48036 -306.48036 -0.00018780094 -9.3139652e-05 -0.00021466284 -0.00025560031 -306.48036 0 986900 -306.48036 -306.48036 -6.1412337e-05 -6.3854518e-05 -6.8151354e-05 -5.223114e-05 -306.48036 0 987000 -306.48036 -306.48036 6.3620346e-07 7.1062876e-07 1.178858e-06 1.9123588e-08 -306.48036 0 987100 -306.48036 -306.48036 1.4723331e-08 -1.7954552e-08 3.7764479e-08 2.4360067e-08 -306.48036 0 987200 -306.48036 -306.48036 1.1677022e-07 1.1849962e-07 1.6205824e-07 6.9752808e-08 -306.48036 0 987232 -306.48036 -306.48036 -7.0457084e-09 2.9145075e-09 -1.8023255e-08 -6.0283773e-09 -306.48036 0 Loop time of 0.811415 on 1 procs for 973 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.478599074 -306.480363189 -306.480363189 Force two-norm initial, final = 0.549784 2.67327e-11 Force max component initial, final = 0.46734 2.12988e-11 Final line search alpha, max atom move = 1 2.12988e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7113 | 0.7113 | 0.7113 | 0.0 | 87.66 Neigh | 0.0077333 | 0.0077333 | 0.0077333 | 0.0 | 0.95 Comm | 0.021861 | 0.021861 | 0.021861 | 0.0 | 2.69 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.11 Other | | 0.06948 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 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 : 987232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987232 -306.49384 -306.49384 -234.19825 -369.85178 -46.131006 -286.61196 -306.49384 0 987300 -306.49586 -306.49586 12.085762 11.325663 13.906579 11.025045 -306.49586 0 987400 -306.49611 -306.49611 4.6245395 4.7539094 4.572074 4.5476351 -306.49611 0 987500 -306.49612 -306.49612 -0.058670086 -0.012245112 0.038347329 -0.20211247 -306.49612 0 987600 -306.49612 -306.49612 -0.0070906075 0.0034613078 -0.0085583578 -0.016174772 -306.49612 0 987700 -306.49612 -306.49612 -0.00087109636 -0.00017542972 -0.0011008305 -0.0013370288 -306.49612 0 987756 -306.49612 -306.49612 0.0046501366 0.010593249 0.0021218876 0.0012352732 -306.49612 0 Loop time of 0.478964 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.493844706 -306.496116869 -306.496116869 Force two-norm initial, final = 0.570109 1.28657e-05 Force max component initial, final = 0.437199 1.25204e-05 Final line search alpha, max atom move = 1 1.25204e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38312 | 0.38312 | 0.38312 | 0.0 | 79.99 Neigh | 0.041538 | 0.041538 | 0.041538 | 0.0 | 8.67 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 3.19 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.03851 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 104 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 : 987756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987756 -306.51259 -306.51259 -205.02913 -272.61345 -52.129712 -290.34423 -306.51259 0 987800 -306.5144 -306.5144 14.445937 23.315961 2.568699 17.453152 -306.5144 0 987900 -306.51459 -306.51459 -1.1810781 0.034270919 -3.3181194 -0.2593859 -306.51459 0 988000 -306.51459 -306.51459 0.78643642 0.72037934 0.75718775 0.88174218 -306.51459 0 988100 -306.51459 -306.51459 0.54040921 0.33960192 0.57372485 0.70790087 -306.51459 0 988200 -306.51459 -306.51459 -0.043785232 -0.031574257 -0.32327959 0.22349816 -306.51459 0 988300 -306.51459 -306.51459 -0.0075843752 0.029459912 -0.059406852 0.007193815 -306.51459 0 988400 -306.51459 -306.51459 -0.00052114059 -0.00022327958 -0.00068133916 -0.00065880302 -306.51459 0 988500 -306.51459 -306.51459 7.5633852e-07 -5.6005515e-05 3.4157984e-05 2.4116547e-05 -306.51459 0 988600 -306.51459 -306.51459 6.0073622e-07 6.3956528e-07 7.7039562e-07 3.9224775e-07 -306.51459 0 988700 -306.51459 -306.51459 -4.7828264e-09 1.9976736e-08 -1.9788094e-08 -1.4537121e-08 -306.51459 0 988719 -306.51459 -306.51459 -4.4113328e-09 -2.9159164e-09 -9.3771102e-09 -9.4097177e-10 -306.51459 0 Loop time of 0.851757 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.512594442 -306.514591471 -306.514591471 Force two-norm initial, final = 0.488783 1.36472e-11 Force max component initial, final = 0.343047 1.10715e-11 Final line search alpha, max atom move = 1 1.10715e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73108 | 0.73108 | 0.73108 | 0.0 | 85.83 Neigh | 0.020167 | 0.020167 | 0.020167 | 0.0 | 2.37 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 2.84 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07521 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988719 -306.52884 -306.52884 -130.3627 -125.21712 -51.605106 -214.26587 -306.52884 0 988800 -306.52979 -306.52979 -6.1158239 -5.53996 -7.1497794 -5.6577323 -306.52979 0 988900 -306.52984 -306.52984 0.49098253 0.66500739 0.2442593 0.5636809 -306.52984 0 989000 -306.52984 -306.52984 0.19468991 -0.11950743 0.69083887 0.012738283 -306.52984 0 989100 -306.52984 -306.52984 -0.067860454 -0.63266008 -0.10247578 0.5315545 -306.52984 0 989200 -306.52984 -306.52984 -0.043547977 0.17649776 -0.44516306 0.13802137 -306.52984 0 989300 -306.52984 -306.52984 -0.005390804 -0.0055557313 -0.01344899 0.0028323095 -306.52984 0 989400 -306.52984 -306.52984 -0.0074133265 -0.008087006 -0.0069821484 -0.0071708252 -306.52984 0 989500 -306.52984 -306.52984 -9.7419222e-06 -9.9199624e-06 -9.7921416e-06 -9.5136626e-06 -306.52984 0 989600 -306.52984 -306.52984 -3.881099e-08 -3.9569317e-08 -1.8193207e-08 -5.8670445e-08 -306.52984 0 989700 -306.52984 -306.52984 -6.9666615e-09 -2.058306e-09 -9.4448676e-09 -9.3968109e-09 -306.52984 0 989775 -306.52984 -306.52984 2.6554856e-09 7.9338484e-09 -3.2228169e-09 3.2554254e-09 -306.52984 0 Loop time of 0.912257 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.528842243 -306.529840559 -306.529840559 Force two-norm initial, final = 0.3107 1.11532e-11 Force max component initial, final = 0.253048 9.36743e-12 Final line search alpha, max atom move = 1 9.36743e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.786 | 0.786 | 0.786 | 0.0 | 86.16 Neigh | 0.018888 | 0.018888 | 0.018888 | 0.0 | 2.07 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 2.84 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.08034 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 989775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989775 -306.53498 -306.53498 -28.53196 15.509982 -38.644894 -62.460968 -306.53498 0 989800 -306.53508 -306.53508 -11.642327 -31.362233 23.608352 -27.173099 -306.53508 0 989900 -306.5351 -306.5351 -0.086792354 -2.3058404 2.1842823 -0.13881896 -306.5351 0 990000 -306.53511 -306.53511 0.022988612 0.16340784 -0.11608732 0.021645319 -306.53511 0 990100 -306.53511 -306.53511 -0.27903515 -0.13087653 -0.64362109 -0.062607837 -306.53511 0 990200 -306.53511 -306.53511 0.022817183 0.035123614 0.020935628 0.012392307 -306.53511 0 990300 -306.53511 -306.53511 0.0038077536 0.0065923117 0.00055486597 0.0042760833 -306.53511 0 990400 -306.53511 -306.53511 0.00059073998 0.0033853691 0.00056012011 -0.0021732693 -306.53511 0 990500 -306.53511 -306.53511 -4.8113537e-06 -0.00035233122 0.00040943204 -7.1534877e-05 -306.53511 0 990600 -306.53511 -306.53511 -3.7771203e-08 6.6444255e-07 1.8762182e-06 -2.6539743e-06 -306.53511 0 990645 -306.53511 -306.53511 -1.2707632e-09 4.5932457e-09 2.3708135e-09 -1.0776349e-08 -306.53511 0 Loop time of 0.73245 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.534975093 -306.535105307 -306.535105307 Force two-norm initial, final = 0.09363 2.02037e-11 Force max component initial, final = 0.073745 1.27238e-11 Final line search alpha, max atom move = 1 1.27238e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6381 | 0.6381 | 0.6381 | 0.0 | 87.12 Neigh | 0.0080569 | 0.0080569 | 0.0080569 | 0.0 | 1.10 Comm | 0.020482 | 0.020482 | 0.020482 | 0.0 | 2.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.11 Other | | 0.06484 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 990645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990645 -306.52484 -306.52484 76.104669 98.436995 -8.2454791 138.12249 -306.52484 0 990700 -306.52524 -306.52524 4.7882761 4.4526057 5.1485273 4.7636953 -306.52524 0 990800 -306.52527 -306.52527 0.20156189 1.368117 -1.9179106 1.1544793 -306.52527 0 990900 -306.52527 -306.52527 0.57845901 -0.89961285 2.1494703 0.48551962 -306.52527 0 991000 -306.52527 -306.52527 0.12065062 1.1439134 -1.5447792 0.7628176 -306.52527 0 991100 -306.52527 -306.52527 0.16097995 -0.052742511 -0.034490184 0.57017256 -306.52527 0 991200 -306.52527 -306.52527 0.035191255 -0.0038957293 0.18216313 -0.072693632 -306.52527 0 991300 -306.52527 -306.52527 0.028165461 0.063692913 0.026401162 -0.0055976913 -306.52527 0 991400 -306.52527 -306.52527 -0.0089129897 0.032427108 0.013912651 -0.073078729 -306.52527 0 991500 -306.52527 -306.52527 -0.0015688672 -0.0014868262 -0.0015946032 -0.0016251723 -306.52527 0 991600 -306.52527 -306.52527 -7.4529487e-05 -0.00011931464 -5.9626945e-05 -4.4646877e-05 -306.52527 0 991700 -306.52527 -306.52527 -1.9054451e-09 2.311797e-08 -3.5379375e-08 6.5450696e-09 -306.52527 0 991800 -306.52527 -306.52527 -1.9930153e-08 -2.0421732e-08 -2.3046176e-08 -1.6322552e-08 -306.52527 0 991874 -306.52527 -306.52527 7.4279127e-09 7.2937207e-09 7.2257844e-09 7.7642328e-09 -306.52527 0 Loop time of 1.03398 on 1 procs for 1229 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.524843195 -306.525272115 -306.525272115 Force two-norm initial, final = 0.208192 1.76532e-11 Force max component initial, final = 0.163064 9.16556e-12 Final line search alpha, max atom move = 1 9.16556e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89995 | 0.89995 | 0.89995 | 0.0 | 87.04 Neigh | 0.012059 | 0.012059 | 0.012059 | 0.0 | 1.17 Comm | 0.029501 | 0.029501 | 0.029501 | 0.0 | 2.85 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.11 Other | | 0.09113 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 991874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991874 -306.49752 -306.49752 177.27928 145.31014 37.036511 349.49118 -306.49752 0 991900 -306.49944 -306.49944 35.781197 37.260481 37.450542 32.632568 -306.49944 0 992000 -306.49987 -306.49987 0.7351923 4.5118128 -0.71150478 -1.5947311 -306.49987 0 992100 -306.49989 -306.49989 -1.9739903 -2.6200378 -2.3736893 -0.92824369 -306.49989 0 992200 -306.4999 -306.4999 -0.31847395 -0.23633691 -0.2317829 -0.48730204 -306.4999 0 992300 -306.4999 -306.4999 0.048936319 0.054632061 0.11877356 -0.026596662 -306.4999 0 992400 -306.4999 -306.4999 -0.0016057749 -0.0037197278 0.0022661618 -0.0033637586 -306.4999 0 992500 -306.4999 -306.4999 0.00013476271 0.00040697649 -0.00059878235 0.00059609397 -306.4999 0 992600 -306.4999 -306.4999 -1.9206015e-05 -1.5211272e-05 -2.1970721e-05 -2.0436053e-05 -306.4999 0 992638 -306.4999 -306.4999 9.8778542e-07 -1.6697447e-05 -9.153289e-07 2.0576132e-05 -306.4999 0 Loop time of 0.672955 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.497516433 -306.499896031 -306.499896031 Force two-norm initial, final = 0.468702 3.1477e-08 Force max component initial, final = 0.412668 2.42905e-08 Final line search alpha, max atom move = 1 2.42905e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56038 | 0.56038 | 0.56038 | 0.0 | 83.27 Neigh | 0.034384 | 0.034384 | 0.034384 | 0.0 | 5.11 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 3.05 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.05685 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 992638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992638 -306.45886 -306.45886 259.89378 170.08867 89.003605 520.58905 -306.45886 0 992700 -306.46383 -306.46383 -6.393472 -18.430753 25.272591 -26.022254 -306.46383 0 992800 -306.46419 -306.46419 -2.3755946 -3.4694179 1.7969108 -5.4542768 -306.46419 0 992900 -306.46419 -306.46419 -1.9865472 -3.5382029 -2.5985252 0.17708655 -306.46419 0 993000 -306.4642 -306.4642 9.3948544 7.2900028 11.215338 9.679222 -306.4642 0 993100 -306.4642 -306.4642 -0.1294204 -0.1326303 -0.1295374 -0.12609351 -306.4642 0 993200 -306.4642 -306.4642 -0.036348579 -0.0051371699 -0.041902846 -0.06200572 -306.4642 0 993300 -306.4642 -306.4642 -0.00028435175 -0.00035433784 -0.00029372719 -0.00020499022 -306.4642 0 993389 -306.4642 -306.4642 -2.5636143e-07 -1.900766e-07 5.6331196e-06 -6.2121273e-06 -306.4642 0 Loop time of 0.674499 on 1 procs for 751 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.458864893 -306.464202167 -306.464202167 Force two-norm initial, final = 0.686484 2.44304e-08 Force max component initial, final = 0.614941 7.33595e-09 Final line search alpha, max atom move = 1 7.33595e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55404 | 0.55404 | 0.55404 | 0.0 | 82.14 Neigh | 0.04231 | 0.04231 | 0.04231 | 0.0 | 6.27 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 3.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.05643 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993389 -306.41837 -306.41837 304.98199 174.96653 132.59002 607.38942 -306.41837 0 993400 -306.42366 -306.42366 -29.02657 -81.438419 -37.73275 32.091458 -306.42366 0 993500 -306.42584 -306.42584 -0.89594161 1.8843541 -2.765708 -1.8064709 -306.42584 0 993600 -306.42599 -306.42599 0.40355644 0.36258916 0.4806455 0.36743466 -306.42599 0 993700 -306.42599 -306.42599 -0.57329427 -0.46531725 -1.0063036 -0.24826194 -306.42599 0 993800 -306.42599 -306.42599 -0.00076039385 -0.004728131 -0.00072286994 0.0031698194 -306.42599 0 993900 -306.42599 -306.42599 0.00011285362 6.1169216e-05 0.00016720123 0.00011019042 -306.42599 0 994000 -306.42599 -306.42599 -5.795968e-07 -9.0849494e-07 -3.471874e-07 -4.8310807e-07 -306.42599 0 994100 -306.42599 -306.42599 9.6535403e-09 6.8415639e-08 1.7582572e-08 -5.703759e-08 -306.42599 0 994200 -306.42599 -306.42599 -5.2211877e-10 3.5847259e-10 -2.6040164e-09 6.7918746e-10 -306.42599 0 994219 -306.42599 -306.42599 -1.4745902e-09 -3.3638966e-09 -1.0342427e-09 -2.5631376e-11 -306.42599 0 Loop time of 0.714762 on 1 procs for 830 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.418365403 -306.425993625 -306.425993625 Force two-norm initial, final = 0.803424 4.95629e-12 Force max component initial, final = 0.717903 3.9796e-12 Final line search alpha, max atom move = 1 3.9796e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59854 | 0.59854 | 0.59854 | 0.0 | 83.74 Neigh | 0.032576 | 0.032576 | 0.032576 | 0.0 | 4.56 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 3.03 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.10 Other | | 0.06106 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 85 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 : 994219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994219 -306.38322 -306.38322 308.39618 164.21103 158.54336 602.43415 -306.38322 0 994300 -306.39116 -306.39116 12.990766 47.892948 -5.1021376 -3.8185119 -306.39116 0 994400 -306.39132 -306.39132 -0.79802119 -2.4019133 0.36748708 -0.35963733 -306.39132 0 994500 -306.39133 -306.39133 -0.3998197 -1.7715497 0.63945366 -0.067363007 -306.39133 0 994600 -306.39133 -306.39133 0.20440807 0.24685583 0.24169355 0.12467483 -306.39133 0 994700 -306.39133 -306.39133 -0.014403395 -0.014431178 -0.013335846 -0.015443161 -306.39133 0 994800 -306.39133 -306.39133 0.0017555066 0.0015866726 0.001430289 0.0022495583 -306.39133 0 994900 -306.39133 -306.39133 -0.00094030456 -0.0010113021 -0.00049752764 -0.001312084 -306.39133 0 994965 -306.39133 -306.39133 1.2142536e-06 4.1861189e-07 1.5948574e-06 1.6292915e-06 -306.39133 0 Loop time of 0.633735 on 1 procs for 746 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383218475 -306.391334106 -306.391334106 Force two-norm initial, final = 0.808137 1.24589e-08 Force max component initial, final = 0.712541 3.04159e-09 Final line search alpha, max atom move = 1 3.04159e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5193 | 0.5193 | 0.5193 | 0.0 | 81.94 Neigh | 0.041525 | 0.041525 | 0.041525 | 0.0 | 6.55 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 3.16 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.05216 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994965 -306.35564 -306.35564 281.95526 142.73233 165.4587 537.67475 -306.35564 0 995000 -306.36231 -306.36231 -41.356678 -6.4789172 -47.64251 -69.948605 -306.36231 0 995100 -306.36283 -306.36283 -4.6717256 -7.6244029 -4.9184741 -1.4722998 -306.36283 0 995200 -306.36284 -306.36284 1.1967366 2.1142093 0.79228306 0.68371743 -306.36284 0 995300 -306.36284 -306.36284 0.76471412 0.014870079 1.1730826 1.1061897 -306.36284 0 995400 -306.36284 -306.36284 0.08975646 0.06905218 0.10812053 0.092096672 -306.36284 0 995500 -306.36284 -306.36284 1.7803914e-05 -0.00043528342 0.0006292376 -0.00014054244 -306.36284 0 995600 -306.36284 -306.36284 1.2154707e-08 1.2414069e-08 5.1333557e-08 -2.7283506e-08 -306.36284 0 995700 -306.36284 -306.36284 -1.3209448e-08 -3.4235402e-09 3.062575e-08 -6.6830552e-08 -306.36284 0 995800 -306.36284 -306.36284 -1.2303006e-08 -2.3362721e-08 2.391451e-09 -1.5937749e-08 -306.36284 0 995805 -306.36284 -306.36284 1.1064809e-08 1.401355e-08 2.5039479e-09 1.667693e-08 -306.36284 0 Loop time of 0.750712 on 1 procs for 840 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.355644742 -306.36284196 -306.36284196 Force two-norm initial, final = 0.736707 2.64361e-11 Force max component initial, final = 0.636376 1.97375e-11 Final line search alpha, max atom move = 1 1.97375e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62554 | 0.62554 | 0.62554 | 0.0 | 83.33 Neigh | 0.037127 | 0.037127 | 0.037127 | 0.0 | 4.95 Comm | 0.022277 | 0.022277 | 0.022277 | 0.0 | 2.97 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.10 Other | | 0.06485 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995805 -306.33493 -306.33493 242.97142 116.28881 156.55973 456.06574 -306.33493 0 995900 -306.34069 -306.34069 -4.1362542 3.3073837 -15.408062 -0.30808396 -306.34069 0 996000 -306.34075 -306.34075 0.34890494 0.058148768 0.38460215 0.60396389 -306.34075 0 996100 -306.34075 -306.34075 0.26183341 -0.031574236 0.24976924 0.56730522 -306.34075 0 996200 -306.34075 -306.34075 -0.049973409 -0.1212306 0.018535374 -0.047225001 -306.34075 0 996300 -306.34075 -306.34075 -0.067020196 -0.077043928 -0.056548617 -0.067468042 -306.34075 0 996400 -306.34075 -306.34075 -0.00053252798 -0.00022505071 -0.00066508594 -0.0007074473 -306.34075 0 996500 -306.34075 -306.34075 -5.233356e-06 -1.9428891e-05 1.3253095e-05 -9.5242719e-06 -306.34075 0 996600 -306.34075 -306.34075 -1.2444082e-07 -1.2611311e-07 -1.3398533e-07 -1.1322401e-07 -306.34075 0 996700 -306.34075 -306.34075 9.8881698e-10 8.164816e-09 -8.0618323e-10 -4.3921818e-09 -306.34075 0 996746 -306.34075 -306.34075 2.0356712e-09 3.053356e-09 9.0140726e-10 2.1522504e-09 -306.34075 0 Loop time of 0.806926 on 1 procs for 941 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.334927755 -306.340748424 -306.340748424 Force two-norm initial, final = 0.638617 5.29043e-12 Force max component initial, final = 0.540105 3.61811e-12 Final line search alpha, max atom move = 1 3.61811e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67882 | 0.67882 | 0.67882 | 0.0 | 84.12 Neigh | 0.035387 | 0.035387 | 0.035387 | 0.0 | 4.39 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 2.94 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.10 Other | | 0.06805 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 996746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996746 -306.31984 -306.31984 207.03923 96.625091 136.03273 388.45986 -306.31984 0 996800 -306.32428 -306.32428 0.1189674 5.7984938 -3.8701206 -1.571471 -306.32428 0 996900 -306.32438 -306.32438 -0.066602047 0.22528629 -0.34424944 -0.080842983 -306.32438 0 997000 -306.32439 -306.32439 0.91737489 1.6137642 -0.022212024 1.1605725 -306.32439 0 997100 -306.32439 -306.32439 -0.26280852 0.07326088 -0.1795959 -0.68209055 -306.32439 0 997200 -306.32439 -306.32439 0.0015929548 -0.0050337625 -0.0065390541 0.016351681 -306.32439 0 997300 -306.32439 -306.32439 -0.016351877 -0.018580416 -0.01374369 -0.016731526 -306.32439 0 997382 -306.32439 -306.32439 3.821826e-05 2.3876364e-05 -9.0903767e-06 9.9868793e-05 -306.32439 0 Loop time of 0.543162 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 = -306.319837224 -306.324386874 -306.324386874 Force two-norm initial, final = 0.550784 2.41017e-07 Force max component initial, final = 0.460268 1.18337e-07 Final line search alpha, max atom move = 1 1.18337e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4476 | 0.4476 | 0.4476 | 0.0 | 82.41 Neigh | 0.034211 | 0.034211 | 0.034211 | 0.0 | 6.30 Comm | 0.016292 | 0.016292 | 0.016292 | 0.0 | 3.00 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.10 Other | | 0.04439 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 997382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997382 -306.30928 -306.30928 187.88417 105.35862 107.69909 350.59482 -306.30928 0 997400 -306.31246 -306.31246 -68.8055 -49.695723 -124.80107 -31.919712 -306.31246 0 997500 -306.31285 -306.31285 -9.3334477 -8.7766753 -10.103794 -9.1198737 -306.31285 0 997600 -306.31286 -306.31286 0.33803573 0.35926525 0.1958552 0.45898674 -306.31286 0 997700 -306.31286 -306.31286 0.29567902 0.26931294 0.19830112 0.419423 -306.31286 0 997800 -306.31286 -306.31286 0.1750779 0.2268155 0.099619534 0.19879866 -306.31286 0 997900 -306.31286 -306.31286 0.00025608574 0.00072066008 -1.4420427e-06 4.9039193e-05 -306.31286 0 998000 -306.31286 -306.31286 0.000100089 -0.00023008758 0.0004513805 7.8974082e-05 -306.31286 0 998082 -306.31286 -306.31286 8.4027531e-06 8.7691006e-06 2.7785428e-06 1.3660616e-05 -306.31286 0 Loop time of 0.578194 on 1 procs for 700 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.309283495 -306.312864382 -306.312864382 Force two-norm initial, final = 0.496994 2.23058e-08 Force max component initial, final = 0.415574 1.61936e-08 Final line search alpha, max atom move = 1 1.61936e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48296 | 0.48296 | 0.48296 | 0.0 | 83.53 Neigh | 0.030629 | 0.030629 | 0.030629 | 0.0 | 5.30 Comm | 0.017022 | 0.017022 | 0.017022 | 0.0 | 2.94 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.10 Other | | 0.04686 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 998082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998082 -306.31529 -306.31529 -24.004482 -19.400624 17.029266 -69.642088 -306.31529 0 998100 -306.31533 -306.31533 4.5956427 -2.5831362 3.5812233 12.788841 -306.31533 0 998200 -306.31534 -306.31534 0.26183348 0.14947656 0.28458658 0.35143729 -306.31534 0 998300 -306.31534 -306.31534 -0.005430335 -0.0018659699 0.031505196 -0.045930231 -306.31534 0 998400 -306.31534 -306.31534 0.00022191859 0.00052535354 -6.5066125e-06 0.00014690885 -306.31534 0 998413 -306.31534 -306.31534 -3.375981e-05 -6.596045e-05 -4.1066764e-05 5.7477858e-06 -306.31534 0 Loop time of 0.286934 on 1 procs for 331 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 = -306.315285592 -306.315337251 -306.315337251 Force two-norm initial, final = 0.0898842 1.99317e-07 Force max component initial, final = 0.08258 7.82114e-08 Final line search alpha, max atom move = 1 7.82114e-08 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24198 | 0.24198 | 0.24198 | 0.0 | 84.33 Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 4.04 Comm | 0.0084372 | 0.0084372 | 0.0084372 | 0.0 | 2.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.10 Other | | 0.02451 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 998413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998413 -306.30434 -306.30434 177.15565 126.35441 68.951331 336.1612 -306.30434 0 998500 -306.30711 -306.30711 -10.491365 -20.118963 -11.944983 0.58985154 -306.30711 0 998600 -306.30715 -306.30715 -2.3712305 -4.9088403 -1.403577 -0.80127408 -306.30715 0 998700 -306.30715 -306.30715 -2.3873105 -3.2818666 -3.9948163 0.11475151 -306.30715 0 998800 -306.30716 -306.30716 -0.020493191 0.050577313 -0.015022759 -0.097034126 -306.30716 0 998900 -306.30716 -306.30716 0.0061436313 0.0095022403 0.0073329028 0.0015957507 -306.30716 0 999000 -306.30716 -306.30716 4.9482926e-06 1.3809334e-05 9.4014249e-06 -8.3658816e-06 -306.30716 0 999100 -306.30716 -306.30716 5.0053227e-08 4.6290489e-07 8.5508111e-08 -3.9825332e-07 -306.30716 0 999200 -306.30716 -306.30716 1.3802327e-08 -7.7820992e-08 1.0108804e-07 1.8139931e-08 -306.30716 0 999225 -306.30716 -306.30716 8.9451934e-10 -1.8609457e-09 -9.1642392e-10 5.4609276e-09 -306.30716 0 Loop time of 0.723894 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304335223 -306.307158888 -306.307158888 Force two-norm initial, final = 0.470055 1.51061e-11 Force max component initial, final = 0.398593 6.47547e-12 Final line search alpha, max atom move = 1 6.47547e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60267 | 0.60267 | 0.60267 | 0.0 | 83.25 Neigh | 0.03769 | 0.03769 | 0.03769 | 0.0 | 5.21 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 3.04 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.10 Other | | 0.06067 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 999225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999225 -306.29977 -306.29977 165.23213 140.15856 35.732734 319.80509 -306.29977 0 999300 -306.30189 -306.30189 -8.8446616 -11.394251 -6.4012308 -8.7385031 -306.30189 0 999400 -306.30191 -306.30191 -0.36634689 -0.68360813 0.054651236 -0.47008379 -306.30191 0 999500 -306.30191 -306.30191 -0.18753219 -0.1950738 0.073586662 -0.44110943 -306.30191 0 999600 -306.30191 -306.30191 -0.0094391935 -0.0070255286 -0.10930912 0.088017065 -306.30191 0 999700 -306.30191 -306.30191 0.0030583888 0.011653205 -0.012911573 0.010433534 -306.30191 0 999800 -306.30191 -306.30191 0.00038711873 -0.002191381 -0.00051008333 0.0038628206 -306.30191 0 999900 -306.30191 -306.30191 0.00085343847 0.00066008893 0.00078200974 0.0011182168 -306.30191 0 999957 -306.30191 -306.30191 -9.2067421e-07 4.5108915e-05 -1.1414306e-05 -3.6456632e-05 -306.30191 0 Loop time of 0.646998 on 1 procs for 732 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299768379 -306.301908986 -306.301908986 Force two-norm initial, final = 0.444344 1.03003e-07 Force max component initial, final = 0.379328 5.35162e-08 Final line search alpha, max atom move = 1 5.35162e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54799 | 0.54799 | 0.54799 | 0.0 | 84.70 Neigh | 0.023148 | 0.023148 | 0.023148 | 0.0 | 3.58 Comm | 0.019251 | 0.019251 | 0.019251 | 0.0 | 2.98 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.05585 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 55 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 : 999957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999957 -306.29696 -306.29696 135.65661 126.77633 3.4730255 276.72048 -306.29696 0 1000000 -306.2983 -306.2983 10.68203 16.510308 6.757683 8.7780979 -306.2983 0 1000100 -306.2984 -306.2984 -3.3996699 -2.5602375 -4.9517407 -2.6870315 -306.2984 0 1000200 -306.2984 -306.2984 -0.27601626 -0.50065508 -0.19697472 -0.13041899 -306.2984 0 1000300 -306.2984 -306.2984 -0.43102407 -0.28547517 -0.43661106 -0.57098597 -306.2984 0 1000400 -306.2984 -306.2984 0.039637927 0.050883966 -0.045554679 0.11358449 -306.2984 0 1000500 -306.2984 -306.2984 0.0020510732 0.00084008261 0.0021950837 0.0031180533 -306.2984 0 1000600 -306.2984 -306.2984 5.2287278e-06 5.1164519e-06 -4.9918065e-06 1.5561538e-05 -306.2984 0 1000700 -306.2984 -306.2984 6.5421976e-08 -3.4552227e-06 -5.614398e-06 9.2658867e-06 -306.2984 0 1000800 -306.2984 -306.2984 -2.533857e-08 -4.2451869e-08 -2.936002e-08 -4.2038214e-09 -306.2984 0 1000883 -306.2984 -306.2984 -2.247652e-09 -1.1701409e-09 9.3001103e-09 -1.4872925e-08 -306.2984 0 Loop time of 0.782314 on 1 procs for 926 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296964786 -306.298397193 -306.298397193 Force two-norm initial, final = 0.382543 2.35229e-11 Force max component initial, final = 0.328326 1.76469e-11 Final line search alpha, max atom move = 1 1.76469e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67723 | 0.67723 | 0.67723 | 0.0 | 86.57 Neigh | 0.013775 | 0.013775 | 0.013775 | 0.0 | 1.76 Comm | 0.022477 | 0.022477 | 0.022477 | 0.0 | 2.87 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.10 Other | | 0.06789 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000883 -306.29459 -306.29459 97.095712 96.059888 -22.347055 217.5743 -306.29459 0 1000900 -306.29533 -306.29533 3.8606345 -1.2680844 12.055776 0.79421207 -306.29533 0 1001000 -306.29543 -306.29543 0.35099775 0.22167406 0.45192109 0.37939808 -306.29543 0 1001100 -306.29543 -306.29543 0.087844999 -0.10103144 0.5084684 -0.14390197 -306.29543 0 1001200 -306.29543 -306.29543 0.16832802 -0.16367937 0.43357692 0.23508651 -306.29543 0 1001300 -306.29543 -306.29543 -0.00044015998 -0.0071283529 0.025499979 -0.019692106 -306.29543 0 1001400 -306.29543 -306.29543 -0.00041522384 -0.00090590917 -0.00043879073 9.9028364e-05 -306.29543 0 1001500 -306.29543 -306.29543 3.3720647e-06 2.7555781e-06 3.4159294e-06 3.9446865e-06 -306.29543 0 1001542 -306.29543 -306.29543 7.011172e-08 3.6645229e-07 -4.2763192e-08 -1.1335394e-07 -306.29543 0 Loop time of 0.582438 on 1 procs for 659 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294592825 -306.295428466 -306.295428466 Force two-norm initial, final = 0.299411 5.12082e-10 Force max component initial, final = 0.258214 4.34937e-10 Final line search alpha, max atom move = 1 4.34937e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50548 | 0.50548 | 0.50548 | 0.0 | 86.79 Neigh | 0.0086367 | 0.0086367 | 0.0086367 | 0.0 | 1.48 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 2.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.10 Other | | 0.05163 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1001542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001542 -306.29209 -306.29209 62.986396 66.689787 -37.489981 159.75938 -306.29209 0 1001600 -306.2925 -306.2925 -5.2306448 -9.644864 -2.4436876 -3.6033829 -306.2925 0 1001700 -306.29251 -306.29251 0.66641724 0.17382122 0.84553857 0.97989193 -306.29251 0 1001800 -306.29251 -306.29251 0.29065169 0.64495455 0.14092238 0.086078155 -306.29251 0 1001900 -306.29251 -306.29251 -0.24244872 -0.20988002 -0.20180559 -0.31566055 -306.29251 0 1002000 -306.29251 -306.29251 0.00025620438 0.021889261 -0.0063404316 -0.014780217 -306.29251 0 1002100 -306.29251 -306.29251 -0.023885906 -0.028495761 -0.021479603 -0.021682354 -306.29251 0 1002200 -306.29251 -306.29251 0.00050909336 -0.00041346102 -0.0056499974 0.0075907385 -306.29251 0 1002251 -306.29251 -306.29251 -0.0027721602 -0.00087560789 -0.0070857806 -0.00035509219 -306.29251 0 Loop time of 0.594342 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292085516 -306.29250992 -306.29250992 Force two-norm initial, final = 0.221005 8.98844e-06 Force max component initial, final = 0.189634 8.41259e-06 Final line search alpha, max atom move = 1 8.41259e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51545 | 0.51545 | 0.51545 | 0.0 | 86.73 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 1.69 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 2.87 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.11 Other | | 0.05105 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1002251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002251 -306.2899 -306.2899 36.509057 47.690594 -42.080572 103.91715 -306.2899 0 1002300 -306.29006 -306.29006 -0.48512613 -1.6373836 1.5704253 -1.3884201 -306.29006 0 1002400 -306.29006 -306.29006 -0.13317895 -0.12042745 -0.1534692 -0.12564021 -306.29006 0 1002500 -306.29006 -306.29006 -0.11654574 -0.16431718 -0.020539126 -0.16478093 -306.29006 0 1002600 -306.29006 -306.29006 -0.0095771122 -0.029659219 -0.021695669 0.022623551 -306.29006 0 1002700 -306.29006 -306.29006 -5.0844715e-06 -5.5169712e-06 -8.8284876e-05 7.8548433e-05 -306.29006 0 Loop time of 0.380282 on 1 procs for 449 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 = -306.28989572 -306.290062735 -306.290062735 Force two-norm initial, final = 0.150522 8.40561e-07 Force max component initial, final = 0.123364 1.85292e-07 Final line search alpha, max atom move = 1 1.85292e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32324 | 0.32324 | 0.32324 | 0.0 | 85.00 Neigh | 0.013399 | 0.013399 | 0.013399 | 0.0 | 3.52 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 2.85 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.11 Other | | 0.03231 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1002700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002700 -306.28893 -306.28893 16.267481 41.489181 -38.963709 46.276972 -306.28893 0 1002800 -306.28896 -306.28896 0.042418344 0.10960378 0.00015523308 0.017496017 -306.28896 0 1002900 -306.28896 -306.28896 -0.0046622487 0.011463909 -0.030594391 0.0051437356 -306.28896 0 1003000 -306.28896 -306.28896 -0.0012747208 -0.011821124 0.0058042443 0.002192717 -306.28896 0 1003100 -306.28896 -306.28896 -0.00084084709 -0.00087666863 -0.00082663256 -0.00081924008 -306.28896 0 1003200 -306.28896 -306.28896 9.7025098e-08 -1.4559202e-06 1.3214867e-07 1.6148469e-06 -306.28896 0 1003300 -306.28896 -306.28896 8.928211e-09 1.2553705e-08 7.5830609e-09 6.6478667e-09 -306.28896 0 1003306 -306.28896 -306.28896 3.071956e-09 3.84518e-09 2.1503278e-09 3.2203602e-09 -306.28896 0 Loop time of 0.510919 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.288927834 -306.288960755 -306.288960755 Force two-norm initial, final = 0.0887586 8.8462e-12 Force max component initial, final = 0.0549409 4.56492e-12 Final line search alpha, max atom move = 1 4.56492e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44794 | 0.44794 | 0.44794 | 0.0 | 87.67 Neigh | 0.0036128 | 0.0036128 | 0.0036128 | 0.0 | 0.71 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 2.81 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.11 Other | | 0.04432 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1003306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003306 -306.28964 -306.28964 -5.1171178 36.326708 -33.811231 -17.86683 -306.28964 0 1003400 -306.28965 -306.28965 1.2202412 0.30372278 1.2116858 2.145315 -306.28965 0 1003500 -306.28965 -306.28965 0.21968144 0.33581063 -0.1540673 0.47730101 -306.28965 0 1003600 -306.28965 -306.28965 0.22055444 0.2046285 -0.184923 0.64195783 -306.28965 0 1003700 -306.28965 -306.28965 -0.0003147704 0.00012551688 -0.00018446894 -0.00088535913 -306.28965 0 1003799 -306.28965 -306.28965 -5.718522e-06 2.9401072e-05 -1.8426283e-05 -2.8130355e-05 -306.28965 0 Loop time of 0.40664 on 1 procs for 493 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.2896367 -306.289650937 -306.289650937 Force two-norm initial, final = 0.0636896 9.06173e-08 Force max component initial, final = 0.043129 3.4904e-08 Final line search alpha, max atom move = 1 3.4904e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3585 | 0.3585 | 0.3585 | 0.0 | 88.16 Neigh | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.43 Comm | 0.011307 | 0.011307 | 0.011307 | 0.0 | 2.78 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.10 Other | | 0.03458 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1003799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003799 -306.29175 -306.29175 -32.433987 21.956792 -28.777441 -90.481313 -306.29175 0 1003800 -306.29175 -306.29175 33.906702 59.05052 34.862668 7.8069168 -306.29175 0 1003900 -306.29188 -306.29188 1.3022077 0.075912844 1.3777966 2.4529137 -306.29188 0 1004000 -306.29188 -306.29188 1.2143322 2.3045737 1.0147715 0.32365126 -306.29188 0 1004100 -306.29188 -306.29188 0.57005517 0.36369739 1.1066127 0.23985542 -306.29188 0 1004200 -306.29188 -306.29188 0.02783939 0.020130754 -0.044208099 0.10759551 -306.29188 0 1004300 -306.29188 -306.29188 0.050394011 0.042584307 0.050792513 0.057805214 -306.29188 0 1004400 -306.29188 -306.29188 0.0026154744 0.0062642403 0.001510176 7.2006764e-05 -306.29188 0 1004500 -306.29188 -306.29188 0.011725209 0.014226296 0.011040022 0.0099093098 -306.29188 0 1004600 -306.29188 -306.29188 -8.2463858e-07 -8.4442318e-07 -8.5590732e-07 -7.7358524e-07 -306.29188 0 1004700 -306.29188 -306.29188 6.4016701e-09 1.6940709e-08 1.5348329e-08 -1.3084027e-08 -306.29188 0 1004720 -306.29188 -306.29188 -1.162977e-09 -2.8353564e-09 -1.5844365e-09 9.3086186e-10 -306.29188 0 Loop time of 0.784182 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.291748682 -306.291878631 -306.291878631 Force two-norm initial, final = 0.121114 1.32035e-11 Force max component initial, final = 0.107423 3.90081e-12 Final line search alpha, max atom move = 1 3.90081e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68394 | 0.68394 | 0.68394 | 0.0 | 87.22 Neigh | 0.01061 | 0.01061 | 0.01061 | 0.0 | 1.35 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 2.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.06722 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1004720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004720 -306.29449 -306.29449 -71.320929 -11.577534 -28.604769 -173.78048 -306.29449 0 1004800 -306.2949 -306.2949 -5.3336176 -11.34063 17.49145 -22.151672 -306.2949 0 1004900 -306.29491 -306.29491 -0.31236505 -0.1987101 -0.14564891 -0.59273614 -306.29491 0 1005000 -306.29491 -306.29491 -0.047503889 -0.047448667 -0.048844486 -0.046218515 -306.29491 0 1005100 -306.29491 -306.29491 5.2573723e-05 6.7464051e-05 -2.2477068e-05 0.00011273419 -306.29491 0 1005200 -306.29491 -306.29491 4.945612e-06 6.3306168e-06 7.6614538e-06 8.4476543e-07 -306.29491 0 1005300 -306.29491 -306.29491 -3.2519361e-09 -3.6910098e-09 1.6318561e-08 -2.2383359e-08 -306.29491 0 1005335 -306.29491 -306.29491 -1.0735348e-08 -1.239318e-08 -1.08258e-08 -8.9870647e-09 -306.29491 0 Loop time of 0.510508 on 1 procs for 615 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294485752 -306.294911623 -306.294911623 Force two-norm initial, final = 0.218694 2.24075e-11 Force max component initial, final = 0.206306 1.47103e-11 Final line search alpha, max atom move = 1 1.47103e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43903 | 0.43903 | 0.43903 | 0.0 | 86.00 Neigh | 0.013877 | 0.013877 | 0.013877 | 0.0 | 2.72 Comm | 0.014709 | 0.014709 | 0.014709 | 0.0 | 2.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.10 Other | | 0.04223 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1005335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005335 -306.29751 -306.29751 -121.26891 -59.789002 -36.534191 -267.48355 -306.29751 0 1005400 -306.29844 -306.29844 -4.6699945 -8.1149789 -0.096690539 -5.7983139 -306.29844 0 1005500 -306.29848 -306.29848 -0.87224529 -1.6168525 -0.30776166 -0.69212176 -306.29848 0 1005600 -306.29848 -306.29848 0.43791724 1.1755343 0.41916192 -0.28094455 -306.29848 0 1005700 -306.29848 -306.29848 0.14386403 0.37473269 -0.088041213 0.1449006 -306.29848 0 1005800 -306.29848 -306.29848 -0.0023798301 -0.0023612841 -0.0041852307 -0.00059297559 -306.29848 0 1005900 -306.29848 -306.29848 -0.0013039444 0.005131584 -0.0025057189 -0.0065376982 -306.29848 0 1006000 -306.29848 -306.29848 -0.00027538207 -0.00035188267 -3.77237e-05 -0.00043653984 -306.29848 0 1006100 -306.29848 -306.29848 6.3719959e-08 -5.0243932e-07 6.8013237e-07 1.3466834e-08 -306.29848 0 1006114 -306.29848 -306.29848 9.597464e-08 6.4155241e-08 2.4406094e-07 -2.0292256e-08 -306.29848 0 Loop time of 0.694357 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297505477 -306.298476943 -306.298476943 Force two-norm initial, final = 0.340696 4.08772e-10 Force max component initial, final = 0.317504 2.89627e-10 Final line search alpha, max atom move = 1 2.89627e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59159 | 0.59159 | 0.59159 | 0.0 | 85.20 Neigh | 0.022166 | 0.022166 | 0.022166 | 0.0 | 3.19 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 2.88 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.05972 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006114 -306.30164 -306.30164 -179.65029 -113.88269 -54.282367 -370.78583 -306.30164 0 1006200 -306.30344 -306.30344 -2.5904295 -30.718732 34.953112 -12.005668 -306.30344 0 1006300 -306.30349 -306.30349 0.59697729 0.78503378 0.43437255 0.57152554 -306.30349 0 1006400 -306.30349 -306.30349 0.9255581 0.63133893 0.58079027 1.5645451 -306.30349 0 1006500 -306.30349 -306.30349 0.12158571 0.16116877 0.069166622 0.13442174 -306.30349 0 1006600 -306.30349 -306.30349 -0.072692752 -0.12288767 -0.037903571 -0.057287017 -306.30349 0 1006700 -306.30349 -306.30349 -0.077068316 -0.15822797 0.049075852 -0.12205283 -306.30349 0 1006800 -306.30349 -306.30349 -0.095480108 -0.099302347 -0.11208189 -0.075056087 -306.30349 0 1006900 -306.30349 -306.30349 0.00016932095 0.0013245782 0.00044508717 -0.0012617026 -306.30349 0 1007000 -306.30349 -306.30349 4.1907595e-05 1.6930956e-05 -0.00014893815 0.00025772998 -306.30349 0 1007100 -306.30349 -306.30349 -1.390941e-05 -2.094524e-05 -1.3034825e-05 -7.7481634e-06 -306.30349 0 1007200 -306.30349 -306.30349 3.7280372e-09 -4.0313447e-08 -6.9317005e-08 1.2081456e-07 -306.30349 0 1007300 -306.30349 -306.30349 -2.596349e-08 -1.83674e-08 -2.7398859e-08 -3.2124211e-08 -306.30349 0 Loop time of 1.02555 on 1 procs for 1186 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.301641473 -306.303494799 -306.303494799 Force two-norm initial, final = 0.480602 5.56857e-11 Force max component initial, final = 0.440026 3.81242e-11 Final line search alpha, max atom move = 1 3.81242e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87971 | 0.87971 | 0.87971 | 0.0 | 85.78 Neigh | 0.028771 | 0.028771 | 0.028771 | 0.0 | 2.81 Comm | 0.029478 | 0.029478 | 0.029478 | 0.0 | 2.87 Output | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.07 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.10 Other | | 0.08584 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 63 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007300 -306.30917 -306.30917 -238.06992 -158.85569 -79.18172 -476.17236 -306.30917 0 1007400 -306.31219 -306.31219 -5.4367824 -5.1951899 -9.4172643 -1.697893 -306.31219 0 1007500 -306.31225 -306.31225 -0.25810067 -0.48674316 0.10187586 -0.3894347 -306.31225 0 1007600 -306.31225 -306.31225 -0.46818266 -0.65888672 -0.70698361 -0.038677663 -306.31225 0 1007700 -306.31226 -306.31226 0.0031407544 -0.0099237626 0.024089494 -0.0047434682 -306.31226 0 1007800 -306.31226 -306.31226 -0.0098507521 0.0013224728 -0.037473375 0.0065986464 -306.31226 0 1007900 -306.31226 -306.31226 0.00026079143 0.00022352255 0.0018457961 -0.0012869444 -306.31226 0 1007923 -306.31226 -306.31226 -0.0026688902 -0.0024156736 -0.0030225553 -0.0025684418 -306.31226 0 Loop time of 0.545494 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.309167058 -306.312255122 -306.312255122 Force two-norm initial, final = 0.622411 5.51009e-06 Force max component initial, final = 0.564905 3.58389e-06 Final line search alpha, max atom move = 1 3.58389e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45622 | 0.45622 | 0.45622 | 0.0 | 83.63 Neigh | 0.02861 | 0.02861 | 0.02861 | 0.0 | 5.24 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 2.99 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.04375 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1007923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007923 -306.32343 -306.32343 -285.64693 -180.92509 -105.5145 -570.5012 -306.32343 0 1008000 -306.32789 -306.32789 7.4240137 6.3393056 9.5585019 6.3742337 -306.32789 0 1008100 -306.32797 -306.32797 0.15318911 -0.89837059 -0.30834976 1.6662877 -306.32797 0 1008200 -306.32798 -306.32798 -0.95025811 -0.82480852 -0.87852857 -1.1474373 -306.32798 0 1008300 -306.32798 -306.32798 0.0073430243 0.034707273 -0.10167688 0.088998675 -306.32798 0 1008400 -306.32798 -306.32798 0.014238249 0.033025795 0.026025906 -0.016336953 -306.32798 0 1008500 -306.32798 -306.32798 0.012224146 0.01348009 0.012439909 0.01075244 -306.32798 0 1008600 -306.32798 -306.32798 0.00070119626 0.00053963499 0.00073209634 0.00083185745 -306.32798 0 1008700 -306.32798 -306.32798 -3.6860465e-05 1.5727338e-05 -4.3301806e-05 -8.3006925e-05 -306.32798 0 1008800 -306.32798 -306.32798 5.3366535e-09 4.1677906e-09 -5.8432899e-09 1.768546e-08 -306.32798 0 1008900 -306.32798 -306.32798 1.5466419e-08 -1.1909679e-08 5.3631681e-08 4.6772539e-09 -306.32798 0 1008932 -306.32798 -306.32798 2.6104248e-09 4.4704764e-09 6.1841886e-09 -2.8233904e-09 -306.32798 0 Loop time of 0.88932 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.323425707 -306.327976296 -306.327976296 Force two-norm initial, final = 0.744662 1.07782e-11 Force max component initial, final = 0.676511 7.32873e-12 Final line search alpha, max atom move = 1 7.32873e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75002 | 0.75002 | 0.75002 | 0.0 | 84.34 Neigh | 0.038781 | 0.038781 | 0.038781 | 0.0 | 4.36 Comm | 0.026622 | 0.026622 | 0.026622 | 0.0 | 2.99 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.07282 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1008932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008932 -306.34793 -306.34793 -317.71713 -177.74005 -128.56279 -646.84855 -306.34793 0 1009000 -306.35364 -306.35364 -5.1827668 -6.0947909 -6.0340044 -3.4195051 -306.35364 0 1009100 -306.35395 -306.35395 1.2080021 -3.8888421 6.7580523 0.75479621 -306.35395 0 1009200 -306.35398 -306.35398 -0.53228157 0.58454331 -1.591713 -0.58967505 -306.35398 0 1009300 -306.35398 -306.35398 0.0045630926 -0.0062917632 0.031734693 -0.011753652 -306.35398 0 1009400 -306.35398 -306.35398 0.0065769631 0.0060289541 -0.0046169361 0.018318871 -306.35398 0 1009500 -306.35398 -306.35398 0.0024309309 0.0019261061 0.0032841051 0.0020825816 -306.35398 0 1009600 -306.35398 -306.35398 1.0759041e-05 9.2572911e-06 8.3205718e-06 1.4699261e-05 -306.35398 0 1009700 -306.35398 -306.35398 -2.1350158e-05 -2.1197622e-05 -2.2119849e-05 -2.0733003e-05 -306.35398 0 1009738 -306.35398 -306.35398 -2.3171919e-09 2.7593523e-07 -2.420181e-07 -4.0868706e-08 -306.35398 0 Loop time of 0.75288 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.347931868 -306.35397657 -306.35397657 Force two-norm initial, final = 0.838685 4.58022e-10 Force max component initial, final = 0.766638 3.26852e-10 Final line search alpha, max atom move = 1 3.26852e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61248 | 0.61248 | 0.61248 | 0.0 | 81.35 Neigh | 0.056307 | 0.056307 | 0.056307 | 0.0 | 7.48 Comm | 0.022443 | 0.022443 | 0.022443 | 0.0 | 2.98 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.10 Other | | 0.06076 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009738 -306.38527 -306.38527 -336.65191 -163.72691 -144.47163 -701.7572 -306.38527 0 1009800 -306.39213 -306.39213 -5.6410454 -0.93185947 2.3464129 -18.337689 -306.39213 0 1009900 -306.39263 -306.39263 -0.26771765 -0.10387464 -0.44947609 -0.24980222 -306.39263 0 1010000 -306.39264 -306.39264 1.6952484 1.1029723 0.73933843 3.2434345 -306.39264 0 1010100 -306.39264 -306.39264 0.025231407 -0.0031359493 -0.042815677 0.12164585 -306.39264 0 1010200 -306.39264 -306.39264 0.011223643 0.07032394 -0.0026022115 -0.034050799 -306.39264 0 1010300 -306.39264 -306.39264 0.022065249 0.053502881 0.0054344755 0.0072583893 -306.39264 0 1010400 -306.39264 -306.39264 0.01537845 -0.0069341072 0.031948867 0.02112059 -306.39264 0 1010500 -306.39264 -306.39264 -0.0013654991 0.015294891 -0.0081298111 -0.011261577 -306.39264 0 1010600 -306.39264 -306.39264 -4.691047e-05 -3.8581119e-05 -4.9316596e-05 -5.2833694e-05 -306.39264 0 1010676 -306.39264 -306.39264 -1.9870242e-05 -0.00020681497 -3.1987928e-06 0.00015040304 -306.39264 0 Loop time of 0.841559 on 1 procs for 938 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.385265388 -306.39263719 -306.39263719 Force two-norm initial, final = 0.90517 3.06819e-07 Force max component initial, final = 0.831233 2.44821e-07 Final line search alpha, max atom move = 1 2.44821e-07 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68786 | 0.68786 | 0.68786 | 0.0 | 81.74 Neigh | 0.061175 | 0.061175 | 0.061175 | 0.0 | 7.27 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 2.98 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.0665 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 158 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010676 -306.43603 -306.43603 -351.06779 -159.5227 -153.99061 -739.69005 -306.43603 0 1010700 -306.44328 -306.44328 -9.2294716 -17.186853 -17.470761 6.9691992 -306.44328 0 1010800 -306.44443 -306.44443 64.131185 149.79702 15.924626 26.671907 -306.44443 0 1010900 -306.44447 -306.44447 0.97892636 1.2777311 1.1550388 0.50400918 -306.44447 0 1011000 -306.44447 -306.44447 0.82854977 0.63961048 0.78177151 1.0642673 -306.44447 0 1011100 -306.44447 -306.44447 0.77025439 1.3866808 0.016289439 0.90779295 -306.44447 0 1011200 -306.44447 -306.44447 0.14664288 0.12011266 0.13686919 0.18294679 -306.44447 0 1011300 -306.44447 -306.44447 0.23384209 0.051629882 0.50268424 0.14721214 -306.44447 0 1011400 -306.44447 -306.44447 -0.22592814 -0.2711131 -0.17081791 -0.23585341 -306.44447 0 1011500 -306.44447 -306.44447 -0.00048492997 -0.0064019265 0.0028032293 0.0021439072 -306.44447 0 1011600 -306.44447 -306.44447 -1.4402053e-05 -0.00016768836 -0.00012584623 0.00025032843 -306.44447 0 1011621 -306.44447 -306.44447 0.00049450432 0.00045416617 0.00047169179 0.000557655 -306.44447 0 Loop time of 0.847521 on 1 procs for 945 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.436030673 -306.444466545 -306.444466545 Force two-norm initial, final = 0.953551 1.02073e-06 Force max component initial, final = 0.875647 6.60254e-07 Final line search alpha, max atom move = 1 6.60254e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71356 | 0.71356 | 0.71356 | 0.0 | 84.19 Neigh | 0.038953 | 0.038953 | 0.038953 | 0.0 | 4.60 Comm | 0.024135 | 0.024135 | 0.024135 | 0.0 | 2.85 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.10 Other | | 0.06984 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011621 -306.49865 -306.49865 -356.68373 -155.41992 -158.07371 -756.55757 -306.49865 0 1011700 -306.50738 -306.50738 8.979697 7.9747801 8.9968729 9.9674379 -306.50738 0 1011800 -306.50757 -306.50757 2.6645414 2.1350862 3.1296978 2.7288403 -306.50757 0 1011900 -306.50759 -306.50759 -0.60137068 -1.4777678 0.39261389 -0.71895817 -306.50759 0 1012000 -306.50759 -306.50759 -1.1394355 -0.63138714 -1.4279403 -1.3589792 -306.50759 0 1012100 -306.50759 -306.50759 -0.2035048 -0.18482019 -0.31814379 -0.10755041 -306.50759 0 1012200 -306.50759 -306.50759 -0.056433481 -0.15130804 0.14799007 -0.16598248 -306.50759 0 1012300 -306.50759 -306.50759 -0.32050229 -0.36117585 -0.38810763 -0.2122234 -306.50759 0 1012400 -306.50759 -306.50759 0.092352982 0.075879729 0.10453088 0.096648335 -306.50759 0 1012463 -306.50759 -306.50759 0.025690691 0.025740072 0.014486978 0.036845023 -306.50759 0 Loop time of 0.750666 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.49865104 -306.507586966 -306.507586966 Force two-norm initial, final = 0.97505 6.75004e-05 Force max component initial, final = 0.895092 4.36003e-05 Final line search alpha, max atom move = 1 4.36003e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61786 | 0.61786 | 0.61786 | 0.0 | 82.31 Neigh | 0.050184 | 0.050184 | 0.050184 | 0.0 | 6.69 Comm | 0.022126 | 0.022126 | 0.022126 | 0.0 | 2.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.05963 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 133 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012463 -306.5689 -306.5689 -346.35159 -145.39356 -154.67369 -738.98752 -306.5689 0 1012500 -306.57676 -306.57676 12.162654 12.312334 2.3385762 21.837052 -306.57676 0 1012600 -306.57733 -306.57733 -3.5662633 -2.9492721 -3.5433946 -4.2061233 -306.57733 0 1012700 -306.57735 -306.57735 -0.7826953 0.11757167 -0.64008619 -1.8255714 -306.57735 0 1012800 -306.57735 -306.57735 -0.98522273 -1.3383739 -2.1517525 0.53445818 -306.57735 0 1012900 -306.57735 -306.57735 -0.013443725 -0.10184046 -0.24707418 0.30858346 -306.57735 0 1013000 -306.57735 -306.57735 -0.19735788 -0.23652874 -0.014860061 -0.34068485 -306.57735 0 1013100 -306.57735 -306.57735 0.14416749 0.11451337 0.25022281 0.067766279 -306.57735 0 1013200 -306.57735 -306.57735 -0.0081647251 -0.018514285 -0.0071994968 0.0012196069 -306.57735 0 1013300 -306.57735 -306.57735 0.011003806 0.010893425 0.0099725148 0.012145479 -306.57735 0 1013400 -306.57735 -306.57735 -0.0019604461 -0.0019353544 -0.0021157722 -0.0018302117 -306.57735 0 1013500 -306.57735 -306.57735 -3.9608367e-06 -4.3413512e-05 0.00011915716 -8.762616e-05 -306.57735 0 1013600 -306.57735 -306.57735 -1.8041249e-08 -5.6780099e-07 6.3721796e-07 -1.2354071e-07 -306.57735 0 1013700 -306.57735 -306.57735 1.3170221e-09 4.0154889e-09 -7.6429268e-10 6.9987001e-10 -306.57735 0 1013756 -306.57735 -306.57735 -1.8907461e-08 -1.6575661e-09 -2.9134183e-08 -2.5930633e-08 -306.57735 0 Loop time of 1.14337 on 1 procs for 1293 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.568896025 -306.577350781 -306.577350781 Force two-norm initial, final = 0.951507 4.73334e-11 Force max component initial, final = 0.873814 3.44296e-11 Final line search alpha, max atom move = 1 3.44296e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.967 | 0.967 | 0.967 | 0.0 | 84.58 Neigh | 0.047809 | 0.047809 | 0.047809 | 0.0 | 4.18 Comm | 0.033557 | 0.033557 | 0.033557 | 0.0 | 2.93 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.09 Other | | 0.09368 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 119 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 : 1013756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013756 -306.63944 -306.63944 -315.0494 -132.15036 -140.81692 -672.18092 -306.63944 0 1013800 -306.6459 -306.6459 -60.188528 -40.732503 -72.383928 -67.449153 -306.6459 0 1013900 -306.64623 -306.64623 -10.472418 -7.2094049 -13.000484 -11.207364 -306.64623 0 1014000 -306.64625 -306.64625 0.39574174 0.0363428 0.12731574 1.0235667 -306.64625 0 1014100 -306.64625 -306.64625 0.28874984 0.63160446 0.31087563 -0.076230561 -306.64625 0 1014200 -306.64625 -306.64625 -0.29014295 -0.41711855 -0.3748304 -0.078479902 -306.64625 0 1014300 -306.64625 -306.64625 -0.027568665 -0.034152705 0.10799311 -0.1565464 -306.64625 0 1014400 -306.64625 -306.64625 0.060278938 0.055919487 0.0621243 0.062793027 -306.64625 0 1014500 -306.64625 -306.64625 2.9941783e-05 0.0001065726 -4.2354745e-05 2.5607497e-05 -306.64625 0 1014587 -306.64625 -306.64625 3.6828641e-05 4.237514e-05 3.8459701e-05 2.9651082e-05 -306.64625 0 Loop time of 0.74614 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 = -306.639436663 -306.646254771 -306.646254771 Force two-norm initial, final = 0.865318 7.85648e-08 Force max component initial, final = 0.79441 5.00495e-08 Final line search alpha, max atom move = 1 5.00495e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6087 | 0.6087 | 0.6087 | 0.0 | 81.58 Neigh | 0.055085 | 0.055085 | 0.055085 | 0.0 | 7.38 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 3.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.10 Other | | 0.0586 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1014587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014587 -306.70073 -306.70073 -260.21849 -117.78909 -115.0731 -547.79328 -306.70073 0 1014600 -306.70426 -306.70426 -25.675158 -58.202627 -69.819205 50.996357 -306.70426 0 1014700 -306.70507 -306.70507 6.6693234 2.716264 14.962841 2.3288651 -306.70507 0 1014800 -306.70511 -306.70511 -0.7623288 1.1627752 -0.12157373 -3.3281879 -306.70511 0 1014900 -306.70511 -306.70511 0.023837564 0.058478707 0.0065185077 0.0065154768 -306.70511 0 1015000 -306.70511 -306.70511 0.0095655129 0.0021549378 0.02093363 0.0056079715 -306.70511 0 1015100 -306.70511 -306.70511 0.000746908 0.00077986779 0.00074872758 0.00071212862 -306.70511 0 1015200 -306.70511 -306.70511 2.8153004e-06 5.2945692e-05 -5.2276698e-06 -3.9272121e-05 -306.70511 0 1015300 -306.70511 -306.70511 1.2848893e-09 3.7158158e-08 4.0305295e-08 -7.3608785e-08 -306.70511 0 1015400 -306.70511 -306.70511 7.2237678e-09 8.2880512e-09 6.5459652e-09 6.8372869e-09 -306.70511 0 1015498 -306.70511 -306.70511 -3.7055447e-09 -8.4192388e-09 1.9318703e-09 -4.6292656e-09 -306.70511 0 Loop time of 0.795678 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.700734485 -306.705108383 -306.705108383 Force two-norm initial, final = 0.707151 1.23507e-11 Force max component initial, final = 0.64712 9.94096e-12 Final line search alpha, max atom move = 1 9.94096e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66042 | 0.66042 | 0.66042 | 0.0 | 83.00 Neigh | 0.047494 | 0.047494 | 0.047494 | 0.0 | 5.97 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 2.89 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.10 Other | | 0.06383 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1015498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015498 -306.74361 -306.74361 -185.58898 -102.52194 -81.173898 -373.07109 -306.74361 0 1015500 -306.74373 -306.74373 -32.2117 -62.608472 -69.8542 35.827573 -306.74373 0 1015600 -306.74555 -306.74555 -4.3733423 -7.9568374 -0.52723683 -4.6359525 -306.74555 0 1015700 -306.74557 -306.74557 3.7577567 3.6668929 3.6521088 3.9542686 -306.74557 0 1015800 -306.74558 -306.74558 0.66695023 0.46777803 0.38048969 1.152583 -306.74558 0 1015900 -306.74558 -306.74558 0.0027216994 0.030237622 -0.030990772 0.0089182479 -306.74558 0 1016000 -306.74558 -306.74558 0.00067148621 0.0012284537 0.0014827714 -0.00069676651 -306.74558 0 1016100 -306.74558 -306.74558 -0.00010565888 -0.00010370977 -0.00012221814 -9.104873e-05 -306.74558 0 1016154 -306.74558 -306.74558 -3.8868186e-05 -3.454022e-05 -3.7569954e-05 -4.4494384e-05 -306.74558 0 Loop time of 0.596939 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.74361438 -306.745577185 -306.745577185 Force two-norm initial, final = 0.487834 8.01722e-08 Force max component initial, final = 0.440566 5.25514e-08 Final line search alpha, max atom move = 1 5.25514e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48292 | 0.48292 | 0.48292 | 0.0 | 80.90 Neigh | 0.048118 | 0.048118 | 0.048118 | 0.0 | 8.06 Comm | 0.017984 | 0.017984 | 0.017984 | 0.0 | 3.01 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.04719 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 115 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 : 1016154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016154 -306.76257 -306.76257 -98.79336 -81.118586 -44.575901 -170.68559 -306.76257 0 1016200 -306.76296 -306.76296 -3.8058495 1.6653604 -23.278493 10.195584 -306.76296 0 1016300 -306.76298 -306.76298 -1.9644935 -2.5519081 -1.202757 -2.1388154 -306.76298 0 1016400 -306.76299 -306.76299 -0.12919044 0.048201022 -0.2708035 -0.16496885 -306.76299 0 1016500 -306.76299 -306.76299 0.00094413883 0.00028906501 0.0079181264 -0.005374775 -306.76299 0 1016600 -306.76299 -306.76299 -4.4800407e-06 3.1171659e-05 -1.5227152e-05 -2.9384629e-05 -306.76299 0 1016700 -306.76299 -306.76299 -1.3788632e-06 -2.0106186e-06 -3.2211249e-06 1.0951538e-06 -306.76299 0 1016712 -306.76299 -306.76299 -2.404602e-06 -2.8935007e-06 -2.6355305e-06 -1.6847748e-06 -306.76299 0 Loop time of 0.473547 on 1 procs for 558 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 = -306.762568088 -306.762985845 -306.762985845 Force two-norm initial, final = 0.238414 6.79257e-09 Force max component initial, final = 0.201518 3.41581e-09 Final line search alpha, max atom move = 1 3.41581e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4003 | 0.4003 | 0.4003 | 0.0 | 84.53 Neigh | 0.02052 | 0.02052 | 0.02052 | 0.0 | 4.33 Comm | 0.013447 | 0.013447 | 0.013447 | 0.0 | 2.84 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.10 Other | | 0.03868 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 1016712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016712 -306.75769 -306.75769 0.78739086 -27.925466 -6.9355707 37.223209 -306.75769 0 1016800 -306.75775 -306.75775 2.0419399 2.6455692 1.4787903 2.0014601 -306.75775 0 1016900 -306.75775 -306.75775 1.0536015 1.3804137 0.8677599 0.91263074 -306.75775 0 1017000 -306.75775 -306.75775 0.59961427 0.8873565 0.34661514 0.56487118 -306.75775 0 1017100 -306.75775 -306.75775 0.7760017 0.82264804 0.76562061 0.73973644 -306.75775 0 1017200 -306.75775 -306.75775 0.084370715 0.24846911 -0.12709416 0.1317372 -306.75775 0 1017300 -306.75775 -306.75775 0.056867504 0.11566407 -0.01531599 0.07025443 -306.75775 0 1017400 -306.75775 -306.75775 0.070173363 0.080029314 0.07481442 0.055676355 -306.75775 0 1017500 -306.75775 -306.75775 3.7793459e-05 0.0001983737 0.0001584374 -0.00024343073 -306.75775 0 1017579 -306.75775 -306.75775 -3.1673513e-05 -3.4557926e-05 -2.9444173e-05 -3.1018438e-05 -306.75775 0 Loop time of 0.742725 on 1 procs for 867 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.757688757 -306.757754061 -306.757754061 Force two-norm initial, final = 0.0615653 7.99142e-08 Force max component initial, final = 0.0439418 4.07973e-08 Final line search alpha, max atom move = 1 4.07973e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65139 | 0.65139 | 0.65139 | 0.0 | 87.70 Neigh | 0.006453 | 0.006453 | 0.006453 | 0.0 | 0.87 Comm | 0.020168 | 0.020168 | 0.020168 | 0.0 | 2.72 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06381 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1017579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017579 -306.73347 -306.73347 116.08301 92.054046 25.473546 230.72143 -306.73347 0 1017600 -306.7341 -306.7341 6.1543883 5.5707265 7.9111936 4.9812449 -306.7341 0 1017700 -306.73417 -306.73417 -5.321514 -5.8638967 -5.2439976 -4.8566476 -306.73417 0 1017800 -306.73417 -306.73417 0.67229937 0.55649673 0.91321724 0.54718413 -306.73417 0 1017900 -306.73418 -306.73418 0.014129772 0.078970236 0.12364438 -0.1602253 -306.73418 0 1018000 -306.73418 -306.73418 -0.0018500132 0.012706779 0.0012162316 -0.01947305 -306.73418 0 1018100 -306.73418 -306.73418 -0.00036148542 -0.00060790957 -0.00055907792 8.2531237e-05 -306.73418 0 1018138 -306.73418 -306.73418 2.5407925e-06 9.6858398e-06 -1.4551757e-05 1.2488295e-05 -306.73418 0 Loop time of 0.508951 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 = -306.73347181 -306.734175094 -306.734175094 Force two-norm initial, final = 0.307325 2.86915e-08 Force max component initial, final = 0.272365 1.71825e-08 Final line search alpha, max atom move = 1 1.71825e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43217 | 0.43217 | 0.43217 | 0.0 | 84.91 Neigh | 0.018912 | 0.018912 | 0.018912 | 0.0 | 3.72 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 2.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.10 Other | | 0.04291 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1018138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018138 -306.69623 -306.69623 218.3484 232.54331 44.563742 377.93816 -306.69623 0 1018200 -306.69788 -306.69788 -7.7129536 -11.81202 -4.2837747 -7.0430664 -306.69788 0 1018300 -306.69795 -306.69795 0.97003652 0.81903615 0.33937739 1.751696 -306.69795 0 1018400 -306.69796 -306.69796 0.89838307 0.30013437 0.49477187 1.9002429 -306.69796 0 1018500 -306.69796 -306.69796 0.054929495 0.049756218 0.0011634604 0.11386881 -306.69796 0 1018600 -306.69796 -306.69796 0.017191936 -0.071048884 0.046824153 0.07580054 -306.69796 0 1018700 -306.69796 -306.69796 -0.0017844448 -0.0064853271 0.0021254497 -0.00099345694 -306.69796 0 1018800 -306.69796 -306.69796 -1.5676473e-05 -2.1256988e-05 -4.6195616e-05 2.0423185e-05 -306.69796 0 1018900 -306.69796 -306.69796 2.399751e-07 -2.6372662e-08 1.9453304e-07 5.5176491e-07 -306.69796 0 1019000 -306.69796 -306.69796 -6.4102091e-09 -1.3693817e-08 1.2626232e-08 -1.8163042e-08 -306.69796 0 1019100 -306.69796 -306.69796 -6.3424176e-09 -6.7354472e-09 -7.1732429e-09 -5.1185627e-09 -306.69796 0 1019147 -306.69796 -306.69796 2.0618608e-08 3.029787e-08 1.1173952e-09 3.0440559e-08 -306.69796 0 Loop time of 0.83977 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.696226981 -306.697955466 -306.697955466 Force two-norm initial, final = 0.54346 5.09388e-11 Force max component initial, final = 0.446217 3.59381e-11 Final line search alpha, max atom move = 1 3.59381e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72636 | 0.72636 | 0.72636 | 0.0 | 86.50 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 2.36 Comm | 0.022939 | 0.022939 | 0.022939 | 0.0 | 2.73 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.10 Other | | 0.06962 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1019147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019147 -306.65246 -306.65246 281.11082 331.15053 53.135727 459.0462 -306.65246 0 1019200 -306.65475 -306.65475 9.9286942 10.434548 12.062816 7.2887184 -306.65475 0 1019300 -306.65491 -306.65491 -7.9792844 -5.6956806 -9.323654 -8.9185186 -306.65491 0 1019400 -306.65492 -306.65492 0.61422471 0.50325367 0.41576783 0.92365262 -306.65492 0 1019500 -306.65492 -306.65492 0.0084798234 -0.11184362 0.067609161 0.069673926 -306.65492 0 1019521 -306.65492 -306.65492 -0.0013473179 0.0062532012 0.0088480188 -0.019143173 -306.65492 0 Loop time of 0.376742 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.652459328 -306.6549192 -306.6549192 Force two-norm initial, final = 0.689629 2.65591e-05 Force max component initial, final = 0.54212 2.26072e-05 Final line search alpha, max atom move = 1 2.26072e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29921 | 0.29921 | 0.29921 | 0.0 | 79.42 Neigh | 0.034055 | 0.034055 | 0.034055 | 0.0 | 9.04 Comm | 0.012035 | 0.012035 | 0.012035 | 0.0 | 3.19 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.10 Other | | 0.031 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1019521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019521 -306.6076 -306.6076 298.84987 367.80754 51.971832 476.77023 -306.6076 0 1019600 -306.61015 -306.61015 -7.8293302 -6.6626096 -8.7018111 -8.12357 -306.61015 0 1019700 -306.61018 -306.61018 -0.17056198 0.91566033 0.0064645847 -1.4338108 -306.61018 0 1019800 -306.61018 -306.61018 -0.066219734 -0.061312307 -0.044350353 -0.092996543 -306.61018 0 1019900 -306.61018 -306.61018 -0.011037289 -0.0060219553 -0.037429319 0.010339409 -306.61018 0 1020000 -306.61018 -306.61018 0.00055165298 0.00056232118 0.00065213564 0.00044050212 -306.61018 0 1020100 -306.61018 -306.61018 1.1939238e-05 -1.1267012e-05 1.6777884e-05 3.0306843e-05 -306.61018 0 1020200 -306.61018 -306.61018 -3.0808696e-07 -3.8919736e-07 -3.4833752e-07 -1.8672601e-07 -306.61018 0 1020300 -306.61018 -306.61018 7.7765024e-08 5.384072e-08 1.7069642e-07 8.7579359e-09 -306.61018 0 1020358 -306.61018 -306.61018 -1.0343391e-08 -5.0782668e-09 -9.0730985e-09 -1.6878806e-08 -306.61018 0 Loop time of 0.7248 on 1 procs for 837 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.607601209 -306.610183749 -306.610183749 Force two-norm initial, final = 0.731012 2.36628e-11 Force max component initial, final = 0.563245 1.99405e-11 Final line search alpha, max atom move = 1 1.99405e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61237 | 0.61237 | 0.61237 | 0.0 | 84.49 Neigh | 0.031106 | 0.031106 | 0.031106 | 0.0 | 4.29 Comm | 0.020835 | 0.020835 | 0.020835 | 0.0 | 2.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.12 Other | | 0.05946 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1020358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020358 -306.56547 -306.56547 280.98119 346.99968 44.70334 451.24056 -306.56547 0 1020400 -306.56755 -306.56755 -27.397946 -40.859887 -17.907147 -23.426805 -306.56755 0 1020500 -306.56767 -306.56767 9.5023321 7.7248177 10.388478 10.393701 -306.56767 0 1020600 -306.56768 -306.56768 0.19589125 0.26791555 0.24684485 0.072913347 -306.56768 0 1020700 -306.56768 -306.56768 0.14207642 0.27935382 0.23003104 -0.08315559 -306.56768 0 1020800 -306.56768 -306.56768 0.087959175 0.069846569 0.11238902 0.081641938 -306.56768 0 1020900 -306.56768 -306.56768 0.00046407262 0.0013279663 -0.00087232966 0.0009365812 -306.56768 0 1021000 -306.56768 -306.56768 2.4227906e-05 -1.9019114e-05 5.8700322e-05 3.3002509e-05 -306.56768 0 1021052 -306.56768 -306.56768 3.5427816e-07 -7.3211554e-07 1.5227835e-06 2.7216653e-07 -306.56768 0 Loop time of 0.623212 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.565473747 -306.56767934 -306.56767934 Force two-norm initial, final = 0.688689 2.09782e-09 Force max component initial, final = 0.533286 1.80085e-09 Final line search alpha, max atom move = 1 1.80085e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52492 | 0.52492 | 0.52492 | 0.0 | 84.23 Neigh | 0.029095 | 0.029095 | 0.029095 | 0.0 | 4.67 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 2.86 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.05058 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1021052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021052 -306.52867 -306.52867 239.62166 281.32209 34.782635 402.76026 -306.52867 0 1021100 -306.53013 -306.53013 -56.844885 -92.362164 -27.988287 -50.184204 -306.53013 0 1021200 -306.53025 -306.53025 -0.79454515 -6.3697947 2.4022068 1.5839524 -306.53025 0 1021300 -306.53026 -306.53026 0.61125857 1.1061097 1.0444516 -0.31678563 -306.53026 0 1021400 -306.53026 -306.53026 1.1242555 1.3246458 1.7729077 0.27521295 -306.53026 0 1021500 -306.53026 -306.53026 0.0057403243 0.016219304 0.055222889 -0.054221221 -306.53026 0 1021600 -306.53026 -306.53026 -0.0023148452 -0.017213626 -0.020038098 0.030307189 -306.53026 0 1021700 -306.53026 -306.53026 0.00037823673 0.0014357341 0.0041784394 -0.0044794634 -306.53026 0 1021800 -306.53026 -306.53026 -3.9916116e-05 -3.9350563e-05 -7.124301e-06 -7.3273482e-05 -306.53026 0 1021900 -306.53026 -306.53026 -2.1752934e-07 -1.9410225e-06 5.3122703e-07 7.572074e-07 -306.53026 0 1021972 -306.53026 -306.53026 3.7178293e-09 -8.9854623e-09 5.5565638e-09 1.4582386e-08 -306.53026 0 Loop time of 0.823424 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.528666313 -306.530260618 -306.530260618 Force two-norm initial, final = 0.591995 2.39924e-11 Force max component initial, final = 0.476168 1.724e-11 Final line search alpha, max atom move = 1 1.724e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70031 | 0.70031 | 0.70031 | 0.0 | 85.05 Neigh | 0.031681 | 0.031681 | 0.031681 | 0.0 | 3.85 Comm | 0.023035 | 0.023035 | 0.023035 | 0.0 | 2.80 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.10 Other | | 0.06742 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1021972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021972 -306.49896 -306.49896 182.10416 182.31616 23.314883 340.68144 -306.49896 0 1022000 -306.49972 -306.49972 22.701929 3.8281905 38.555927 25.721669 -306.49972 0 1022100 -306.49991 -306.49991 -2.6937703 -3.4874127 2.1120153 -6.7059135 -306.49991 0 1022200 -306.49992 -306.49992 0.21872317 0.73516537 0.079697545 -0.15869339 -306.49992 0 1022300 -306.49992 -306.49992 0.080575667 0.014355232 0.17455803 0.052813739 -306.49992 0 1022400 -306.49992 -306.49992 0.012578832 0.021955097 0.058071232 -0.042289833 -306.49992 0 1022500 -306.49992 -306.49992 5.7701179e-05 -0.00042563484 0.00052282489 7.5913487e-05 -306.49992 0 1022600 -306.49992 -306.49992 2.2595165e-05 0.00011542055 0.00027191151 -0.00031954656 -306.49992 0 1022700 -306.49992 -306.49992 3.3759514e-08 1.0420465e-06 1.7276686e-06 -2.6684366e-06 -306.49992 0 1022800 -306.49992 -306.49992 2.3066614e-08 2.2262965e-08 3.8780676e-08 8.1561998e-09 -306.49992 0 1022819 -306.49992 -306.49992 -2.8094066e-08 -3.2228858e-08 5.3565081e-08 -1.0561842e-07 -306.49992 0 Loop time of 0.728586 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.498957871 -306.499920278 -306.499920278 Force two-norm initial, final = 0.463187 1.48345e-10 Force max component initial, final = 0.402912 1.24902e-10 Final line search alpha, max atom move = 1 1.24902e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62297 | 0.62297 | 0.62297 | 0.0 | 85.50 Neigh | 0.025092 | 0.025092 | 0.025092 | 0.0 | 3.44 Comm | 0.020299 | 0.020299 | 0.020299 | 0.0 | 2.79 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.05936 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1022819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022819 -306.47733 -306.47733 107.63924 54.174286 11.262032 257.4814 -306.47733 0 1022900 -306.47774 -306.47774 -2.823401 0.67323205 0.15509296 -9.2985279 -306.47774 0 1023000 -306.47776 -306.47776 1.1191275 1.0208823 1.7064529 0.63004715 -306.47776 0 1023100 -306.47776 -306.47776 0.39908109 -0.32422108 1.3197648 0.20169952 -306.47776 0 1023200 -306.47776 -306.47776 -0.28206253 -0.65086542 0.17476822 -0.3700904 -306.47776 0 1023300 -306.47776 -306.47776 -0.17215288 -0.25411219 -0.0087932613 -0.25355318 -306.47776 0 1023400 -306.47776 -306.47776 -0.16029031 -0.062590225 -0.391824 -0.026456712 -306.47776 0 1023500 -306.47776 -306.47776 -0.039743881 -0.030349461 -0.046075768 -0.042806413 -306.47776 0 1023600 -306.47776 -306.47776 -0.00051981534 0.0040225031 0.000651133 -0.0062330821 -306.47776 0 1023700 -306.47776 -306.47776 9.0180744e-05 9.2660897e-05 8.8624441e-05 8.9256894e-05 -306.47776 0 1023800 -306.47776 -306.47776 -7.316467e-06 -8.896045e-06 -7.1185207e-06 -5.9348352e-06 -306.47776 0 1023883 -306.47776 -306.47776 1.2825695e-08 1.3038005e-08 1.0630334e-08 1.4808747e-08 -306.47776 0 Loop time of 0.952874 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.477327672 -306.477757069 -306.477757069 Force two-norm initial, final = 0.313535 6.4224e-11 Force max component initial, final = 0.304599 1.75162e-11 Final line search alpha, max atom move = 1 1.75162e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81823 | 0.81823 | 0.81823 | 0.0 | 85.87 Neigh | 0.02607 | 0.02607 | 0.02607 | 0.0 | 2.74 Comm | 0.026627 | 0.026627 | 0.026627 | 0.0 | 2.79 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.11 Other | | 0.08075 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1023883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023883 -306.46373 -306.46373 16.207768 -95.933407 -0.47837119 145.03508 -306.46373 0 1023900 -306.46384 -306.46384 11.634928 3.3476226 18.123258 13.433904 -306.46384 0 1024000 -306.46389 -306.46389 0.82417085 -0.031640097 0.46392478 2.0402279 -306.46389 0 1024100 -306.46389 -306.46389 0.94533931 0.21631165 1.8791219 0.74058441 -306.46389 0 1024200 -306.46389 -306.46389 1.0671734 1.0011077 0.43790369 1.7625088 -306.46389 0 1024300 -306.46389 -306.46389 0.13207619 0.67541296 0.57214984 -0.85133424 -306.46389 0 1024400 -306.46389 -306.46389 -0.4236769 -0.21447619 -0.30604834 -0.75050618 -306.46389 0 1024500 -306.46389 -306.46389 -0.013415471 -0.012867588 -0.011336224 -0.016042601 -306.46389 0 1024600 -306.46389 -306.46389 -0.00058429061 0.0013373572 -0.0014114089 -0.0016788201 -306.46389 0 1024700 -306.46389 -306.46389 -4.1963417e-07 4.2683293e-06 5.9294043e-06 -1.1456636e-05 -306.46389 0 1024800 -306.46389 -306.46389 -2.7685876e-08 8.1733298e-08 -6.5059201e-08 -9.9731725e-08 -306.46389 0 1024821 -306.46389 -306.46389 1.9151577e-09 7.0067233e-10 2.8804613e-09 2.1643396e-09 -306.46389 0 Loop time of 0.812252 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.46373126 -306.46388871 -306.46388871 Force two-norm initial, final = 0.208075 1.2167e-11 Force max component initial, final = 0.171607 3.40836e-12 Final line search alpha, max atom move = 1 3.40836e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70737 | 0.70737 | 0.70737 | 0.0 | 87.09 Neigh | 0.013623 | 0.013623 | 0.013623 | 0.0 | 1.68 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 2.71 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.06828 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1024821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024821 -306.45763 -306.45763 -78.370656 -240.7133 -11.263479 16.864815 -306.45763 0 1024900 -306.45795 -306.45795 3.0861837 2.5725745 4.9240061 1.7619706 -306.45795 0 1025000 -306.45795 -306.45795 1.7621442 0.89047524 2.1919183 2.2040391 -306.45795 0 1025100 -306.45795 -306.45795 0.99113427 0.61680986 1.5361656 0.82042731 -306.45795 0 1025200 -306.45795 -306.45795 -0.02692212 -0.239549 -0.021248963 0.18003161 -306.45795 0 1025300 -306.45795 -306.45795 -0.1746044 0.023175114 -0.26778973 -0.2791986 -306.45795 0 1025400 -306.45795 -306.45795 0.014322481 0.016163727 0.012455571 0.014348145 -306.45795 0 1025500 -306.45795 -306.45795 8.2795761e-06 0.0078926196 0.0039126018 -0.011780383 -306.45795 0 1025600 -306.45795 -306.45795 7.8828979e-05 8.1492349e-05 5.7968422e-05 9.7026168e-05 -306.45795 0 1025700 -306.45795 -306.45795 2.1383889e-09 1.7062904e-08 6.050126e-09 -1.6697864e-08 -306.45795 0 1025800 -306.45795 -306.45795 -1.8083802e-09 6.8006997e-10 4.934148e-10 -6.5986253e-09 -306.45795 0 1025857 -306.45795 -306.45795 2.8372055e-09 5.462237e-09 -2.2798147e-09 5.3291942e-09 -306.45795 0 Loop time of 0.88309 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 = -306.45762822 -306.45795323 -306.45795323 Force two-norm initial, final = 0.292573 1.06096e-11 Force max component initial, final = 0.284824 6.46445e-12 Final line search alpha, max atom move = 1 6.46445e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77779 | 0.77779 | 0.77779 | 0.0 | 88.08 Neigh | 0.0057299 | 0.0057299 | 0.0057299 | 0.0 | 0.65 Comm | 0.023575 | 0.023575 | 0.023575 | 0.0 | 2.67 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.11 Other | | 0.0749 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1025857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025857 -306.45877 -306.45877 -157.73192 -346.36633 -20.733802 -106.09562 -306.45877 0 1025900 -306.45964 -306.45964 5.8780793 6.1419424 5.766741 5.7255546 -306.45964 0 1026000 -306.45969 -306.45969 -0.34643737 -1.1454059 -0.91358956 1.0196834 -306.45969 0 1026100 -306.4597 -306.4597 -0.046606521 -0.055349971 -0.12752054 0.043050948 -306.4597 0 1026200 -306.4597 -306.4597 -0.13554015 -0.11928225 -0.2369653 -0.050372902 -306.4597 0 1026300 -306.4597 -306.4597 0.22347684 0.18395375 0.35082305 0.13565372 -306.4597 0 1026400 -306.4597 -306.4597 -0.035234594 0.088078864 -0.1044413 -0.089341343 -306.4597 0 1026500 -306.4597 -306.4597 2.522181e-05 2.4471975e-05 2.5943012e-05 2.5250444e-05 -306.4597 0 1026589 -306.4597 -306.4597 -8.0199377e-08 2.0606955e-06 -9.5630129e-07 -1.3449923e-06 -306.4597 0 Loop time of 0.599989 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 = -306.458773053 -306.459696827 -306.459696827 Force two-norm initial, final = 0.439374 3.16279e-09 Force max component initial, final = 0.409783 2.43829e-09 Final line search alpha, max atom move = 1 2.43829e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52881 | 0.52881 | 0.52881 | 0.0 | 88.14 Neigh | 0.0042474 | 0.0042474 | 0.0042474 | 0.0 | 0.71 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 2.63 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.11 Other | | 0.05033 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1026589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026589 -306.46715 -306.46715 -210.07735 -391.30168 -28.767242 -210.16312 -306.46715 0 1026600 -306.46841 -306.46841 -102.0275 -23.223789 -201.2362 -81.622508 -306.46841 0 1026700 -306.46884 -306.46884 5.3256471 5.5406736 5.3964981 5.0397695 -306.46884 0 1026800 -306.46885 -306.46885 0.23250936 2.4688291 -0.19575475 -1.5755463 -306.46885 0 1026900 -306.46885 -306.46885 -0.065979577 0.11706014 -0.37558266 0.060583789 -306.46885 0 1027000 -306.46885 -306.46885 0.0017922588 -0.16899311 -0.14736992 0.32173981 -306.46885 0 1027100 -306.46885 -306.46885 -0.0010340437 -0.0010612009 -0.00097590946 -0.0010650207 -306.46885 0 1027200 -306.46885 -306.46885 -1.3191146e-06 -1.1774009e-06 4.2172833e-06 -6.9972263e-06 -306.46885 0 1027292 -306.46885 -306.46885 -1.1760312e-07 -9.6751918e-08 5.9554387e-07 -8.5160131e-07 -306.46885 0 Loop time of 0.614831 on 1 procs for 703 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.467145952 -306.468852623 -306.468852623 Force two-norm initial, final = 0.539169 1.24285e-09 Force max component initial, final = 0.462811 1.0071e-09 Final line search alpha, max atom move = 1 1.0071e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53283 | 0.53283 | 0.53283 | 0.0 | 86.66 Neigh | 0.0118 | 0.0118 | 0.0118 | 0.0 | 1.92 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 2.74 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.0526 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027292 -306.48206 -306.48206 -225.43733 -363.92275 -35.067158 -277.32208 -306.48206 0 1027300 -306.48331 -306.48331 -1.5921771 -16.715352 20.910301 -8.9714811 -306.48331 0 1027400 -306.48423 -306.48423 0.93999075 -1.9486006 4.42774 0.3408328 -306.48423 0 1027500 -306.48428 -306.48428 -0.76658857 -0.061142816 -0.5705524 -1.6680705 -306.48428 0 1027600 -306.48428 -306.48428 -0.013644384 -0.067932728 0.17188064 -0.14488106 -306.48428 0 1027700 -306.48428 -306.48428 -0.019897943 -0.01382252 -0.023669541 -0.022201768 -306.48428 0 1027713 -306.48428 -306.48428 0.00018566157 -0.00064190548 -0.0054453088 0.006644199 -306.48428 0 Loop time of 0.386805 on 1 procs for 421 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.482060961 -306.484282092 -306.484282092 Force two-norm initial, final = 0.556977 1.07303e-05 Force max component initial, final = 0.430249 7.85492e-06 Final line search alpha, max atom move = 1 7.85492e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30969 | 0.30969 | 0.30969 | 0.0 | 80.06 Neigh | 0.033461 | 0.033461 | 0.033461 | 0.0 | 8.65 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 3.14 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.09 Other | | 0.03106 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1027713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027713 -306.50084 -306.50084 -196.00592 -266.05277 -36.855733 -285.10925 -306.50084 0 1027800 -306.50278 -306.50278 -24.201868 -23.290471 -31.062363 -18.252771 -306.50278 0 1027900 -306.50284 -306.50284 0.98690397 1.1520279 1.2277667 0.58091725 -306.50284 0 1028000 -306.50284 -306.50284 0.66102331 0.051936401 0.86205437 1.0690791 -306.50284 0 1028100 -306.50284 -306.50284 0.16698378 1.9884938 -0.73880493 -0.7487375 -306.50284 0 1028200 -306.50284 -306.50284 -0.0082192602 -0.0020016321 -0.0070488064 -0.015607342 -306.50284 0 1028216 -306.50284 -306.50284 0.0052171589 0.029619955 -0.023249958 0.00928148 -306.50284 0 Loop time of 0.460372 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.50084179 -306.502837737 -306.502837737 Force two-norm initial, final = 0.477428 5.01061e-05 Force max component initial, final = 0.336912 3.49934e-05 Final line search alpha, max atom move = 1 3.49934e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3707 | 0.3707 | 0.3707 | 0.0 | 80.52 Neigh | 0.037751 | 0.037751 | 0.037751 | 0.0 | 8.20 Comm | 0.014122 | 0.014122 | 0.014122 | 0.0 | 3.07 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.11 Other | | 0.03721 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 99 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 : 1028216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028216 -306.51796 -306.51796 -123.24292 -121.5329 -31.723985 -216.47188 -306.51796 0 1028300 -306.51897 -306.51897 5.7636725 -1.3236378 7.9995245 10.615131 -306.51897 0 1028400 -306.519 -306.519 -1.9557012 -2.1595926 -2.653027 -1.0544841 -306.519 0 1028500 -306.519 -306.519 -3.7067759 -5.5475355 -2.5050723 -3.0677199 -306.519 0 1028600 -306.519 -306.519 3.0089665 2.2346176 2.6970777 4.0952041 -306.519 0 1028700 -306.51901 -306.51901 -0.054377955 -0.2800068 -0.057898201 0.17477114 -306.51901 0 1028800 -306.51901 -306.51901 -3.7826427e-05 -0.00020692352 0.00023743396 -0.00014398972 -306.51901 0 1028900 -306.51901 -306.51901 -1.3436581e-07 -9.7463538e-06 2.5924503e-06 6.750806e-06 -306.51901 0 1029000 -306.51901 -306.51901 -7.6096674e-08 -4.7366334e-08 -8.4953198e-08 -9.5970489e-08 -306.51901 0 1029100 -306.51901 -306.51901 7.4823438e-09 6.4380242e-09 7.8304351e-09 8.178572e-09 -306.51901 0 1029106 -306.51901 -306.51901 1.3457784e-08 1.73913e-08 1.7512023e-08 5.4700307e-09 -306.51901 0 Loop time of 0.762119 on 1 procs for 890 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.517956766 -306.519005947 -306.519005947 Force two-norm initial, final = 0.307605 3.04595e-11 Force max component initial, final = 0.255693 2.06759e-11 Final line search alpha, max atom move = 1 2.06759e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65322 | 0.65322 | 0.65322 | 0.0 | 85.71 Neigh | 0.020443 | 0.020443 | 0.020443 | 0.0 | 2.68 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 2.84 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.10 Other | | 0.06584 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1029106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029106 -306.52598 -306.52598 -23.627244 16.256282 -13.690287 -73.447727 -306.52598 0 1029200 -306.52614 -306.52614 2.8011623 8.5111102 2.9711451 -3.0787684 -306.52614 0 1029300 -306.52614 -306.52614 0.93970422 0.91580078 0.23810946 1.6652024 -306.52614 0 1029400 -306.52614 -306.52614 1.1237398 1.104609 0.46133409 1.8052762 -306.52614 0 1029500 -306.52614 -306.52614 -0.29675278 -0.27087298 0.50847141 -1.1278568 -306.52614 0 1029600 -306.52614 -306.52614 0.10929265 0.069994826 0.13347692 0.12440621 -306.52614 0 1029700 -306.52614 -306.52614 0.28489277 0.1644318 0.38329491 0.30695158 -306.52614 0 1029800 -306.52614 -306.52614 0.14167681 0.10357396 0.18388998 0.13756649 -306.52614 0 1029900 -306.52614 -306.52614 0.0058315834 -0.01121307 0.021420085 0.0072877352 -306.52614 0 1030000 -306.52614 -306.52614 0.020585893 0.013201704 0.02964033 0.018915645 -306.52614 0 1030100 -306.52614 -306.52614 0.0062930278 0.010144503 0.0019576368 0.0067769433 -306.52614 0 1030200 -306.52614 -306.52614 -2.6754103e-06 -1.141063e-05 5.5658005e-05 -5.2273607e-05 -306.52614 0 1030300 -306.52614 -306.52614 2.3290344e-09 6.1182497e-10 9.1866453e-09 -2.8113669e-09 -306.52614 0 1030400 -306.52614 -306.52614 2.0699611e-08 -2.0557173e-09 4.5445796e-08 1.8708756e-08 -306.52614 0 1030409 -306.52614 -306.52614 3.1153733e-08 2.7780839e-08 4.3883949e-08 2.1796411e-08 -306.52614 0 Loop time of 1.06793 on 1 procs for 1303 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.525981602 -306.526140835 -306.526140835 Force two-norm initial, final = 0.096252 6.66833e-11 Force max component initial, final = 0.0867303 5.18155e-11 Final line search alpha, max atom move = 1 5.18155e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93521 | 0.93521 | 0.93521 | 0.0 | 87.57 Neigh | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 0.78 Comm | 0.029661 | 0.029661 | 0.029661 | 0.0 | 2.78 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.10 Other | | 0.09344 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1030409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030409 -306.51858 -306.51858 78.664082 100.33472 16.968105 118.68942 -306.51858 0 1030500 -306.5189 -306.5189 0.2264248 0.030944322 0.93440222 -0.28607213 -306.5189 0 1030600 -306.51891 -306.51891 -0.70031301 -0.87526101 -0.46018464 -0.7654934 -306.51891 0 1030700 -306.51892 -306.51892 -0.2023765 -0.25564594 -0.34268176 -0.0088017894 -306.51892 0 1030800 -306.51892 -306.51892 -0.96404675 -1.1395641 -1.1529014 -0.5996747 -306.51892 0 1030900 -306.51892 -306.51892 -0.26006607 -0.11647853 -0.20592279 -0.45779689 -306.51892 0 1031000 -306.51892 -306.51892 -0.2152294 -0.21657895 -0.13979907 -0.28931018 -306.51892 0 1031100 -306.51892 -306.51892 -0.45282407 -0.5531615 -0.48811198 -0.31719873 -306.51892 0 1031200 -306.51892 -306.51892 0.00067903494 -0.0055406467 0.0019868133 0.0055909383 -306.51892 0 1031300 -306.51892 -306.51892 -0.00071431815 -0.002990688 0.0010796824 -0.0002319489 -306.51892 0 1031400 -306.51892 -306.51892 1.521308e-06 6.0461149e-06 -2.1921475e-05 2.0439284e-05 -306.51892 0 1031500 -306.51892 -306.51892 1.9603007e-05 2.2594013e-05 1.897695e-05 1.7238057e-05 -306.51892 0 1031600 -306.51892 -306.51892 -1.3133211e-07 -1.2812876e-07 -7.1384225e-08 -1.9448334e-07 -306.51892 0 1031617 -306.51892 -306.51892 2.2747568e-09 5.0755018e-09 -3.7047497e-10 2.1192435e-09 -306.51892 0 Loop time of 1.0156 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.518583142 -306.518916345 -306.518916345 Force two-norm initial, final = 0.19115 1.70295e-11 Force max component initial, final = 0.140144 5.99365e-12 Final line search alpha, max atom move = 1 5.99365e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86835 | 0.86835 | 0.86835 | 0.0 | 85.50 Neigh | 0.028499 | 0.028499 | 0.028499 | 0.0 | 2.81 Comm | 0.028993 | 0.028993 | 0.028993 | 0.0 | 2.85 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.10 Other | | 0.08849 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1031617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031617 -306.49445 -306.49445 173.07411 143.41905 54.25278 321.5505 -306.49445 0 1031700 -306.49645 -306.49645 -18.135831 -49.363955 2.0813534 -7.1248929 -306.49645 0 1031800 -306.4965 -306.4965 0.62703898 0.52239826 0.32157076 1.0371479 -306.4965 0 1031900 -306.4965 -306.4965 0.65053564 0.69048782 0.0057551812 1.2553639 -306.4965 0 1032000 -306.4965 -306.4965 0.68923204 0.25302859 1.1133098 0.70135775 -306.4965 0 1032100 -306.4965 -306.4965 0.10334307 0.10470388 0.081707637 0.12361768 -306.4965 0 1032200 -306.4965 -306.4965 0.40158479 0.16334687 0.56924693 0.47216057 -306.4965 0 1032300 -306.4965 -306.4965 0.092171186 0.15849468 0.14630863 -0.028289745 -306.4965 0 1032400 -306.4965 -306.4965 -0.16765297 -0.18242047 -0.16197928 -0.15855915 -306.4965 0 1032500 -306.4965 -306.4965 -0.0015900381 -0.0009737522 -0.0026536051 -0.0011427571 -306.4965 0 1032555 -306.4965 -306.4965 -0.0042193649 -0.0044626413 -0.0042535663 -0.0039418871 -306.4965 0 Loop time of 0.788749 on 1 procs for 938 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.494445935 -306.496501927 -306.496501927 Force two-norm initial, final = 0.438868 8.67009e-06 Force max component initial, final = 0.379734 5.27249e-06 Final line search alpha, max atom move = 1 5.27249e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66948 | 0.66948 | 0.66948 | 0.0 | 84.88 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 3.45 Comm | 0.023456 | 0.023456 | 0.023456 | 0.0 | 2.97 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.10 Other | | 0.06761 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1032555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032555 -306.4588 -306.4588 248.53333 163.03166 95.213748 487.35459 -306.4588 0 1032600 -306.46308 -306.46308 -18.217138 -37.638221 7.9925595 -25.005752 -306.46308 0 1032700 -306.46355 -306.46355 2.5588797 6.0372623 5.4092917 -3.7699147 -306.46355 0 1032800 -306.46356 -306.46356 -0.55535761 -0.5282495 -0.50434689 -0.63347643 -306.46356 0 1032900 -306.46356 -306.46356 -0.047170081 -0.17004484 0.11676986 -0.088235259 -306.46356 0 1033000 -306.46356 -306.46356 0.0026809638 -0.0060605233 -0.015561746 0.029665161 -306.46356 0 1033100 -306.46356 -306.46356 -1.4188048e-05 0.00010119175 -0.00028055422 0.00013679832 -306.46356 0 1033200 -306.46356 -306.46356 -3.5354094e-06 -5.3807592e-06 -7.7620863e-06 2.5366172e-06 -306.46356 0 1033300 -306.46356 -306.46356 -5.4606835e-08 9.9086818e-08 -7.3993899e-08 -1.8891342e-07 -306.46356 0 1033400 -306.46356 -306.46356 -2.3087322e-08 -2.3983991e-08 -2.4524517e-08 -2.0753458e-08 -306.46356 0 1033427 -306.46356 -306.46356 5.1455812e-08 7.0068013e-08 3.6853777e-08 4.7445646e-08 -306.46356 0 Loop time of 0.751509 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.458796981 -306.463555988 -306.463555988 Force two-norm initial, final = 0.64702 1.11995e-10 Force max component initial, final = 0.57576 8.28387e-11 Final line search alpha, max atom move = 1 8.28387e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62653 | 0.62653 | 0.62653 | 0.0 | 83.37 Neigh | 0.037855 | 0.037855 | 0.037855 | 0.0 | 5.04 Comm | 0.022933 | 0.022933 | 0.022933 | 0.0 | 3.05 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.10 Other | | 0.06327 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 95 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 : 1033427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033427 -306.42041 -306.42041 290.74029 165.50825 131.26282 575.4498 -306.42041 0 1033500 -306.42703 -306.42703 0.62209599 16.62662 -10.058373 -4.701959 -306.42703 0 1033600 -306.42735 -306.42735 -1.2384866 -1.6920589 -2.0705091 0.047108091 -306.42735 0 1033700 -306.42736 -306.42736 0.064648939 0.024057047 0.053433682 0.11645609 -306.42736 0 1033800 -306.42736 -306.42736 -0.070406528 -0.066108425 -0.074247699 -0.070863459 -306.42736 0 1033900 -306.42736 -306.42736 0.00061396412 0.0007745114 0.00044710227 0.00062027869 -306.42736 0 1034000 -306.42736 -306.42736 -2.3930152e-06 -8.9853269e-06 -1.896162e-06 3.7024432e-06 -306.42736 0 1034036 -306.42736 -306.42736 5.9789355e-09 2.3523527e-07 -4.295803e-08 -1.7434043e-07 -306.42736 0 Loop time of 0.532514 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.420407977 -306.427356527 -306.427356527 Force two-norm initial, final = 0.763383 6.66445e-10 Force max component initial, final = 0.68022 2.78304e-10 Final line search alpha, max atom move = 1 2.78304e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43369 | 0.43369 | 0.43369 | 0.0 | 81.44 Neigh | 0.037609 | 0.037609 | 0.037609 | 0.0 | 7.06 Comm | 0.01681 | 0.01681 | 0.01681 | 0.0 | 3.16 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.0438 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1034036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034036 -306.38626 -306.38626 294.64239 154.00292 152.67711 577.24715 -306.38626 0 1034100 -306.39321 -306.39321 -58.985958 -49.268034 -98.905591 -28.784248 -306.39321 0 1034200 -306.3938 -306.3938 -0.29867087 0.38431583 -0.65592209 -0.62440636 -306.3938 0 1034300 -306.39381 -306.39381 -3.9329997 -4.9252084 -2.8116677 -4.0621229 -306.39381 0 1034400 -306.39381 -306.39381 -0.15314218 -0.13049952 -0.096104582 -0.23282244 -306.39381 0 1034500 -306.39381 -306.39381 -0.13817799 -0.3889335 -0.17705756 0.15145709 -306.39381 0 1034600 -306.39381 -306.39381 0.050525241 0.056527497 0.061700232 0.033347995 -306.39381 0 1034675 -306.39381 -306.39381 0.043994152 0.026821631 0.055021668 0.050139157 -306.39381 0 Loop time of 0.584272 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.386259616 -306.393806161 -306.393806161 Force two-norm initial, final = 0.774616 9.90164e-05 Force max component initial, final = 0.682793 6.51212e-05 Final line search alpha, max atom move = 1 6.51212e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47905 | 0.47905 | 0.47905 | 0.0 | 81.99 Neigh | 0.036897 | 0.036897 | 0.036897 | 0.0 | 6.32 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 3.12 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.04939 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1034675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034675 -306.35888 -306.35888 270.34198 132.77661 157.22314 521.02619 -306.35888 0 1034700 -306.36495 -306.36495 47.21294 111.79627 -28.512209 58.354757 -306.36495 0 1034800 -306.36568 -306.36568 -2.3684129 -2.6742701 -2.8770216 -1.553947 -306.36568 0 1034900 -306.36571 -306.36571 -0.20236206 -0.363523 -0.32578732 0.082224129 -306.36571 0 1035000 -306.36571 -306.36571 -0.10868031 -0.059340379 -0.20088761 -0.065812947 -306.36571 0 1035100 -306.36571 -306.36571 -0.063916968 -0.025522923 -0.016734013 -0.14949397 -306.36571 0 1035200 -306.36571 -306.36571 -0.12521782 -0.29653597 -0.13485375 0.055736261 -306.36571 0 1035300 -306.36571 -306.36571 -0.038119153 -0.025903158 -0.059151158 -0.029303141 -306.36571 0 1035400 -306.36571 -306.36571 -0.058293556 -0.0070964038 -0.052072125 -0.11571214 -306.36571 0 1035464 -306.36571 -306.36571 0.0011941789 0.0019583801 5.756368e-05 0.0015665929 -306.36571 0 Loop time of 0.694116 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.358884506 -306.365707906 -306.365707906 Force two-norm initial, final = 0.712254 6.89463e-06 Force max component initial, final = 0.616689 2.31958e-06 Final line search alpha, max atom move = 1 2.31958e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57437 | 0.57437 | 0.57437 | 0.0 | 82.75 Neigh | 0.039605 | 0.039605 | 0.039605 | 0.0 | 5.71 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 3.01 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.05845 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1035464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035464 -306.33796 -306.33796 233.65488 107.21248 147.27065 446.4815 -306.33796 0 1035500 -306.34326 -306.34326 -12.913002 -29.278342 -39.010292 29.549627 -306.34326 0 1035600 -306.34355 -306.34355 -4.4286758 -5.1520868 -2.1837829 -5.9501577 -306.34355 0 1035700 -306.34357 -306.34357 -0.34454333 -2.3685522 1.3388816 -0.0039593556 -306.34357 0 1035800 -306.34357 -306.34357 0.091588759 0.039443189 0.26100915 -0.025686067 -306.34357 0 1035900 -306.34357 -306.34357 0.00037812637 0.00052079557 0.00068604196 -7.2458422e-05 -306.34357 0 1036000 -306.34357 -306.34357 -0.00010025488 -0.00013849717 -0.00031929616 0.00015702868 -306.34357 0 1036058 -306.34357 -306.34357 -2.4467934e-06 -1.8885077e-06 -2.7236524e-06 -2.72822e-06 -306.34357 0 Loop time of 0.534581 on 1 procs for 594 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.337963781 -306.34356686 -306.34356686 Force two-norm initial, final = 0.621965 5.69402e-09 Force max component initial, final = 0.528756 3.23101e-09 Final line search alpha, max atom move = 1 3.23101e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43585 | 0.43585 | 0.43585 | 0.0 | 81.53 Neigh | 0.037403 | 0.037403 | 0.037403 | 0.0 | 7.00 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 3.08 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04426 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036058 -306.3225 -306.3225 200.06906 89.561774 126.79008 383.85532 -306.3225 0 1036100 -306.32676 -306.32676 -9.0372193 -20.834611 2.6781252 -8.9551723 -306.32676 0 1036200 -306.32693 -306.32693 -0.21894897 -2.1389409 1.5978077 -0.11571371 -306.32693 0 1036300 -306.32693 -306.32693 -0.49848228 -0.82496776 -0.31235433 -0.35812475 -306.32693 0 1036400 -306.32693 -306.32693 -0.49042918 -0.34522367 -0.51124712 -0.61481676 -306.32693 0 1036500 -306.32693 -306.32693 -0.20154025 -0.55206584 0.22269035 -0.27524524 -306.32693 0 1036600 -306.32693 -306.32693 -0.069001232 -0.081134188 -0.061352363 -0.064517144 -306.32693 0 1036700 -306.32693 -306.32693 -0.0062941026 -0.00066982503 -0.010953772 -0.0072587107 -306.32693 0 1036800 -306.32693 -306.32693 0.00036345782 0.0093377182 0.00041360025 -0.008660945 -306.32693 0 1036900 -306.32693 -306.32693 2.6913331e-05 2.6648169e-05 2.8435276e-05 2.5656547e-05 -306.32693 0 1037000 -306.32693 -306.32693 1.4006674e-05 2.0814758e-05 8.7784059e-06 1.2426858e-05 -306.32693 0 1037100 -306.32693 -306.32693 -5.8488251e-08 1.2960239e-07 -1.854791e-07 -1.1958804e-07 -306.32693 0 1037179 -306.32693 -306.32693 -1.2958776e-08 -1.4256779e-08 -1.0619945e-08 -1.3999603e-08 -306.32693 0 Loop time of 0.934376 on 1 procs for 1121 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.322498931 -306.326929605 -306.326929605 Force two-norm initial, final = 0.540251 3.11597e-11 Force max component initial, final = 0.454805 1.68996e-11 Final line search alpha, max atom move = 1 1.68996e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80434 | 0.80434 | 0.80434 | 0.0 | 86.08 Neigh | 0.020647 | 0.020647 | 0.020647 | 0.0 | 2.21 Comm | 0.027021 | 0.027021 | 0.027021 | 0.0 | 2.89 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.10 Other | | 0.08121 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037179 -306.31151 -306.31151 183.0779 100.97012 99.32992 348.93367 -306.31151 0 1037200 -306.3147 -306.3147 7.1754088 10.733318 10.112937 0.67997208 -306.3147 0 1037300 -306.31502 -306.31502 0.5397331 0.30233422 0.30655359 1.0103115 -306.31502 0 1037400 -306.31503 -306.31503 0.066023554 0.063441529 0.11428093 0.020348201 -306.31503 0 1037500 -306.31503 -306.31503 0.056077415 0.17563941 0.0061400268 -0.013547187 -306.31503 0 1037592 -306.31503 -306.31503 0.012572203 0.011290645 0.012775053 0.013650911 -306.31503 0 Loop time of 0.368352 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.31150909 -306.315026975 -306.315026975 Force two-norm initial, final = 0.49087 4.07961e-05 Force max component initial, final = 0.413594 1.61814e-05 Final line search alpha, max atom move = 1 1.61814e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29635 | 0.29635 | 0.29635 | 0.0 | 80.45 Neigh | 0.030689 | 0.030689 | 0.030689 | 0.0 | 8.33 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 3.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.09 Other | | 0.02959 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 80 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 : 1037592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037592 -306.31845 -306.31845 -37.338054 -28.372019 20.670522 -104.31267 -306.31845 0 1037600 -306.31851 -306.31851 1.3223454 0.27169185 5.8759365 -2.1805922 -306.31851 0 1037700 -306.31857 -306.31857 1.3694774 1.2487694 1.6787307 1.180932 -306.31857 0 1037800 -306.31857 -306.31857 0.06331155 0.080348493 0.052987494 0.056598663 -306.31857 0 1037900 -306.31857 -306.31857 -0.0023675749 -0.0024681625 -0.002414598 -0.0022199643 -306.31857 0 1038000 -306.31857 -306.31857 -0.00018405669 -0.0001872054 -0.0001822712 -0.00018269347 -306.31857 0 1038045 -306.31857 -306.31857 -1.583751e-08 -1.2905697e-07 1.4337228e-07 -6.1827838e-08 -306.31857 0 Loop time of 0.3981 on 1 procs for 453 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.318450079 -306.318567005 -306.318567005 Force two-norm initial, final = 0.1333 2.88212e-10 Force max component initial, final = 0.123687 1.69978e-10 Final line search alpha, max atom move = 1 1.69978e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34332 | 0.34332 | 0.34332 | 0.0 | 86.24 Neigh | 0.0065708 | 0.0065708 | 0.0065708 | 0.0 | 1.65 Comm | 0.011383 | 0.011383 | 0.011383 | 0.0 | 2.86 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.11 Other | | 0.03631 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1038045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038045 -306.30692 -306.30692 171.57203 122.53495 57.06571 335.11543 -306.30692 0 1038100 -306.30962 -306.30962 4.3118977 0.14932002 10.497359 2.2890137 -306.30962 0 1038200 -306.3097 -306.3097 -0.12710176 -0.1213693 0.048347736 -0.30828372 -306.3097 0 1038300 -306.3097 -306.3097 -0.54320781 -0.26874444 -0.29801766 -1.0628613 -306.3097 0 1038400 -306.3097 -306.3097 -0.047879473 -0.081659191 -0.058730379 -0.0032488485 -306.3097 0 1038500 -306.3097 -306.3097 -0.0042906993 0.00028400429 -0.011246021 -0.0019100817 -306.3097 0 1038600 -306.3097 -306.3097 0.00054496096 0.0021493676 -3.519559e-05 -0.00047928913 -306.3097 0 1038700 -306.3097 -306.3097 0.00024209061 -4.4560978e-05 0.00040749311 0.00036333969 -306.3097 0 1038800 -306.3097 -306.3097 1.4818014e-07 2.8147832e-07 1.238561e-08 1.506765e-07 -306.3097 0 1038900 -306.3097 -306.3097 1.3854883e-09 -7.1309312e-10 3.8643907e-09 1.0051673e-09 -306.3097 0 1039000 -306.3097 -306.3097 -1.6763438e-08 -1.9798043e-08 -1.7926985e-08 -1.2565284e-08 -306.3097 0 1039014 -306.3097 -306.3097 -3.0181345e-09 4.1333729e-11 -4.2040001e-09 -4.8917372e-09 -306.3097 0 Loop time of 0.843384 on 1 procs for 969 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306921881 -306.309701998 -306.309701998 Force two-norm initial, final = 0.464782 8.09971e-12 Force max component initial, final = 0.397328 5.80008e-12 Final line search alpha, max atom move = 1 5.80008e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71918 | 0.71918 | 0.71918 | 0.0 | 85.27 Neigh | 0.023294 | 0.023294 | 0.023294 | 0.0 | 2.76 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 2.99 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.10 Other | | 0.07466 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039014 -306.30165 -306.30165 161.72579 138.89259 26.830078 319.45471 -306.30165 0 1039100 -306.30376 -306.30376 -7.1125042 -3.2564349 -5.8825264 -12.198551 -306.30376 0 1039200 -306.30377 -306.30377 -0.15922925 0.3713359 -0.78329142 -0.065732242 -306.30377 0 1039300 -306.30378 -306.30378 0.24667663 0.37540585 0.12710229 0.23752176 -306.30378 0 1039400 -306.30378 -306.30378 -0.0015147154 -0.0076057752 0.0045432528 -0.0014816238 -306.30378 0 1039500 -306.30378 -306.30378 6.6452482e-06 1.1686561e-05 -2.5267163e-06 1.07759e-05 -306.30378 0 1039600 -306.30378 -306.30378 -8.0476786e-08 8.7523543e-08 -5.3223229e-07 2.0327839e-07 -306.30378 0 1039668 -306.30378 -306.30378 -3.0269316e-07 -3.2506656e-07 -2.7094257e-07 -3.1207034e-07 -306.30378 0 Loop time of 0.598886 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.301653082 -306.303775107 -306.303775107 Force two-norm initial, final = 0.442302 6.24697e-10 Force max component initial, final = 0.378885 3.85619e-10 Final line search alpha, max atom move = 1 3.85619e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4989 | 0.4989 | 0.4989 | 0.0 | 83.30 Neigh | 0.027988 | 0.027988 | 0.027988 | 0.0 | 4.67 Comm | 0.018322 | 0.018322 | 0.018322 | 0.0 | 3.06 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.05295 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1039668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039668 -306.29827 -306.29827 136.94091 130.65432 -1.6897696 281.85818 -306.29827 0 1039700 -306.29961 -306.29961 -9.5898745 -5.9075882 -14.279105 -8.5829304 -306.29961 0 1039800 -306.29972 -306.29972 -3.836408 -3.5488191 -4.0158083 -3.9445965 -306.29972 0 1039900 -306.29972 -306.29972 -0.092291724 0.030065871 -0.23919019 -0.067750857 -306.29972 0 1040000 -306.29972 -306.29972 0.0032379531 0.0011814393 0.0063661496 0.0021662705 -306.29972 0 1040100 -306.29972 -306.29972 -0.00010622263 -0.00067915751 0.000423079 -6.2589375e-05 -306.29972 0 1040200 -306.29972 -306.29972 -2.0152135e-06 -2.4743554e-06 -1.0086997e-06 -2.5625856e-06 -306.29972 0 1040300 -306.29972 -306.29972 -4.8464589e-07 -1.0997591e-06 -4.7613923e-08 -3.0656466e-07 -306.29972 0 1040400 -306.29972 -306.29972 7.3698518e-08 8.5561534e-08 5.4546533e-08 8.0987488e-08 -306.29972 0 1040484 -306.29972 -306.29972 -2.4372567e-10 -3.3309526e-10 5.0585853e-10 -9.0394029e-10 -306.29972 0 Loop time of 0.743785 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298272565 -306.299723553 -306.299723553 Force two-norm initial, final = 0.389628 2.78032e-12 Force max component initial, final = 0.334395 1.07244e-12 Final line search alpha, max atom move = 1 1.07244e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62493 | 0.62493 | 0.62493 | 0.0 | 84.02 Neigh | 0.028748 | 0.028748 | 0.028748 | 0.0 | 3.87 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 3.06 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.06641 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 1040484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040484 -306.29564 -306.29564 102.86735 104.64038 -23.626386 227.58807 -306.29564 0 1040500 -306.29639 -306.29639 7.2013557 8.8157245 5.4073582 7.3809845 -306.29639 0 1040600 -306.29651 -306.29651 0.20277163 0.5839886 -0.21738987 0.24171617 -306.29651 0 1040700 -306.29651 -306.29651 0.16870244 0.23111369 0.1638713 0.11112234 -306.29651 0 1040800 -306.29651 -306.29651 -0.0041755181 -0.0058311902 -0.0044407729 -0.0022545912 -306.29651 0 1040900 -306.29651 -306.29651 -2.4665068e-08 -4.5397921e-07 -2.0169596e-07 5.8167996e-07 -306.29651 0 1041000 -306.29651 -306.29651 6.2373321e-09 6.5093293e-09 5.6585849e-09 6.5440819e-09 -306.29651 0 1041014 -306.29651 -306.29651 9.1769311e-09 2.8599831e-08 4.5196093e-09 -5.5886471e-09 -306.29651 0 Loop time of 0.465478 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29564269 -306.296512627 -306.296512627 Force two-norm initial, final = 0.313964 3.61057e-11 Force max component initial, final = 0.270077 3.3942e-11 Final line search alpha, max atom move = 1 3.3942e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39357 | 0.39357 | 0.39357 | 0.0 | 84.55 Neigh | 0.016864 | 0.016864 | 0.016864 | 0.0 | 3.62 Comm | 0.013375 | 0.013375 | 0.013375 | 0.0 | 2.87 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.10 Other | | 0.04109 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1041014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041014 -306.29324 -306.29324 70.125375 76.166038 -35.87907 170.08916 -306.29324 0 1041100 -306.29368 -306.29368 2.7897639 4.8816713 1.4898969 1.9977234 -306.29368 0 1041200 -306.29369 -306.29369 -0.042909899 0.0058322658 -0.030146797 -0.10441517 -306.29369 0 1041300 -306.29369 -306.29369 -0.069960875 -0.073729206 -0.15848553 0.022332105 -306.29369 0 1041400 -306.29369 -306.29369 0.002120899 0.0019296414 0.011248655 -0.0068155995 -306.29369 0 1041500 -306.29369 -306.29369 -0.0015801717 -0.0032219607 -0.0012505093 -0.00026804494 -306.29369 0 1041600 -306.29369 -306.29369 -5.4170695e-05 -4.2002055e-05 -6.2965888e-05 -5.754414e-05 -306.29369 0 1041700 -306.29369 -306.29369 -2.703744e-06 -6.17686e-07 -6.1376734e-06 -1.3558727e-06 -306.29369 0 1041800 -306.29369 -306.29369 2.900943e-09 -2.6779866e-09 1.8798945e-08 -7.4181294e-09 -306.29369 0 1041900 -306.29369 -306.29369 2.63023e-08 1.5049696e-08 2.7714463e-08 3.614274e-08 -306.29369 0 1041999 -306.29369 -306.29369 7.8068913e-10 2.7193547e-09 -1.7309483e-10 -2.0419251e-10 -306.29369 0 Loop time of 0.857244 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293240406 -306.293690002 -306.293690002 Force two-norm initial, final = 0.235545 6.27857e-12 Force max component initial, final = 0.201881 3.22777e-12 Final line search alpha, max atom move = 1 3.22777e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74313 | 0.74313 | 0.74313 | 0.0 | 86.69 Neigh | 0.01082 | 0.01082 | 0.01082 | 0.0 | 1.26 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 2.91 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.10 Other | | 0.07728 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1041999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041999 -306.2914 -306.2914 43.309994 55.442918 -38.911365 113.39843 -306.2914 0 1042000 -306.29141 -306.29141 -53.360184 -47.49101 -87.366841 -25.2227 -306.29141 0 1042100 -306.29158 -306.29158 -0.31137306 -0.2826144 0.15226321 -0.803768 -306.29158 0 1042200 -306.29158 -306.29158 -0.25584257 0.025152553 -0.35706395 -0.43561633 -306.29158 0 1042300 -306.29158 -306.29158 -0.31562887 -0.49745597 -0.41400295 -0.035427688 -306.29158 0 1042400 -306.29158 -306.29158 -0.011101084 0.072907221 -0.071696043 -0.03451443 -306.29158 0 1042500 -306.29158 -306.29158 -0.00013137572 0.00012282046 -0.00053051188 1.3564259e-05 -306.29158 0 1042600 -306.29158 -306.29158 -0.00013422653 -0.00038817886 0.00033253399 -0.00034703473 -306.29158 0 1042700 -306.29158 -306.29158 -1.4294905e-06 -2.6812179e-06 -3.460892e-07 -1.2611644e-06 -306.29158 0 1042800 -306.29158 -306.29158 3.7952317e-11 -3.3166569e-09 1.4152291e-09 2.0152847e-09 -306.29158 0 1042900 -306.29158 -306.29158 -4.3729907e-09 1.6726413e-09 -1.6659056e-08 1.8674422e-09 -306.29158 0 1042943 -306.29158 -306.29158 8.2748034e-09 7.9165345e-09 6.9068288e-09 1.0001047e-08 -306.29158 0 Loop time of 0.796315 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.291399079 -306.291579366 -306.291579366 Force two-norm initial, final = 0.162368 1.72563e-11 Force max component initial, final = 0.134611 1.18716e-11 Final line search alpha, max atom move = 1 1.18716e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69255 | 0.69255 | 0.69255 | 0.0 | 86.97 Neigh | 0.0094461 | 0.0094461 | 0.0094461 | 0.0 | 1.19 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 2.83 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.11 Other | | 0.07073 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1042943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042943 -306.29068 -306.29068 21.464997 45.538766 -35.732042 54.588268 -306.29068 0 1043000 -306.29072 -306.29072 -0.49785796 -0.58668424 -0.52318057 -0.38370907 -306.29072 0 1043100 -306.29072 -306.29072 0.73340135 0.83890896 0.63269169 0.72860341 -306.29072 0 1043200 -306.29072 -306.29072 -0.0041023289 -0.0038221996 -0.0041033769 -0.0043814101 -306.29072 0 1043300 -306.29072 -306.29072 3.882502e-07 -0.00010644715 -2.8013313e-05 0.00013562521 -306.29072 0 1043400 -306.29072 -306.29072 -1.5118489e-08 -8.8093743e-08 1.1578205e-07 -7.3043775e-08 -306.29072 0 1043500 -306.29072 -306.29072 1.3122316e-09 4.8743085e-09 -2.4586498e-09 1.521036e-09 -306.29072 0 1043507 -306.29072 -306.29072 -1.9132865e-09 -1.2089969e-09 3.3179673e-09 -7.8488299e-09 -306.29072 0 Loop time of 0.482367 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 = -306.290681205 -306.290718631 -306.290718631 Force two-norm initial, final = 0.0960389 1.11494e-11 Force max component initial, final = 0.0648049 9.31769e-12 Final line search alpha, max atom move = 1 9.31769e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41889 | 0.41889 | 0.41889 | 0.0 | 86.84 Neigh | 0.0059168 | 0.0059168 | 0.0059168 | 0.0 | 1.23 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.11 Other | | 0.0429 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1043507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043507 -306.29124 -306.29124 -2.4054253 34.688032 -31.102518 -10.80179 -306.29124 0 1043600 -306.29125 -306.29125 0.16140598 0.14050479 0.29156385 0.052149294 -306.29125 0 1043700 -306.29125 -306.29125 -0.04178018 -0.015001359 -0.015440172 -0.09489901 -306.29125 0 1043800 -306.29125 -306.29125 -0.015015026 -0.022240828 0.03964156 -0.06244581 -306.29125 0 1043900 -306.29125 -306.29125 -0.00019032675 -0.018566327 0.0066397485 0.011355598 -306.29125 0 1044000 -306.29125 -306.29125 -0.0049923146 -0.0068495722 -0.0045000037 -0.0036273681 -306.29125 0 1044100 -306.29125 -306.29125 7.2533782e-05 -1.0024208e-05 0.00022808347 -4.5792064e-07 -306.29125 0 1044162 -306.29125 -306.29125 -2.7343221e-07 2.5278818e-07 -1.2581516e-05 1.1508431e-05 -306.29125 0 Loop time of 0.561152 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 = -306.291239823 -306.291253195 -306.291253195 Force two-norm initial, final = 0.0580095 2.18977e-08 Force max component initial, final = 0.0411817 1.49375e-08 Final line search alpha, max atom move = 1 1.49375e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49243 | 0.49243 | 0.49243 | 0.0 | 87.75 Neigh | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.32 Comm | 0.015997 | 0.015997 | 0.015997 | 0.0 | 2.85 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.10 Other | | 0.05025 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 1044162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044162 -306.29298 -306.29298 -31.863223 15.580724 -26.510056 -84.660337 -306.29298 0 1044200 -306.29311 -306.29311 5.5578364 -0.81809899 11.871524 5.6200845 -306.29311 0 1044300 -306.29311 -306.29311 0.48973545 -1.3434293 1.2863146 1.526321 -306.29311 0 1044400 -306.29311 -306.29311 -0.0037958679 0.00068595412 -0.0042589631 -0.0078145946 -306.29311 0 1044500 -306.29311 -306.29311 -0.002566433 -0.011450007 -0.010021525 0.013772233 -306.29311 0 1044600 -306.29311 -306.29311 6.8074045e-06 6.5287162e-06 7.058837e-06 6.8346602e-06 -306.29311 0 1044640 -306.29311 -306.29311 -3.5438506e-06 -7.7411535e-07 -5.9475571e-06 -3.9098792e-06 -306.29311 0 Loop time of 0.424195 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292982179 -306.293110258 -306.293110258 Force two-norm initial, final = 0.112912 8.90246e-09 Force max component initial, final = 0.100508 7.06063e-09 Final line search alpha, max atom move = 1 7.06063e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36731 | 0.36731 | 0.36731 | 0.0 | 86.59 Neigh | 0.0059907 | 0.0059907 | 0.0059907 | 0.0 | 1.41 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 2.83 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.11 Other | | 0.03837 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 1044640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044640 -306.29547 -306.29547 -72.013806 -21.033614 -25.874585 -169.13322 -306.29547 0 1044700 -306.29588 -306.29588 -28.40633 -47.730954 -27.051564 -10.436473 -306.29588 0 1044800 -306.2959 -306.2959 -0.38376524 -0.39315131 -0.57192554 -0.18621887 -306.2959 0 1044900 -306.2959 -306.2959 -0.0052840325 0.052464424 -0.03154225 -0.036774272 -306.2959 0 1045000 -306.2959 -306.2959 6.3930573e-05 0.015658315 0.013205984 -0.028672508 -306.2959 0 1045100 -306.2959 -306.2959 -0.00015793697 -0.00060415695 -0.00062556106 0.00075590711 -306.2959 0 1045200 -306.2959 -306.2959 -0.00095278998 -0.00093457379 -0.00022527502 -0.0016985211 -306.2959 0 1045300 -306.2959 -306.2959 1.4208391e-08 -1.4501836e-07 1.4690681e-06 -1.2814245e-06 -306.2959 0 1045400 -306.2959 -306.2959 1.6105575e-07 -6.4719724e-07 1.212872e-07 1.0090773e-06 -306.2959 0 1045441 -306.2959 -306.2959 3.5720679e-09 1.1822963e-08 -7.2976277e-09 6.1908679e-09 -306.2959 0 Loop time of 0.689551 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295468849 -306.295897161 -306.295897161 Force two-norm initial, final = 0.214199 1.90132e-11 Force max component initial, final = 0.200781 1.40331e-11 Final line search alpha, max atom move = 1 1.40331e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59697 | 0.59697 | 0.59697 | 0.0 | 86.57 Neigh | 0.011111 | 0.011111 | 0.011111 | 0.0 | 1.61 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 2.89 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.0607 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1045441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045441 -306.29852 -306.29852 -121.69502 -69.470512 -32.249968 -263.36458 -306.29852 0 1045500 -306.29945 -306.29945 -24.024889 7.316869 -47.292824 -32.098711 -306.29945 0 1045600 -306.29949 -306.29949 -0.48173337 -0.39780515 -0.78980049 -0.25759446 -306.29949 0 1045700 -306.29949 -306.29949 -0.95758934 -1.0226839 -0.51843146 -1.3316526 -306.29949 0 1045800 -306.29949 -306.29949 2.1231512 1.9372675 3.4567403 0.97544594 -306.29949 0 1045900 -306.29949 -306.29949 -0.33477195 -0.54332881 -0.37869833 -0.082288696 -306.29949 0 1046000 -306.2995 -306.2995 -0.042166088 -0.1302444 0.043560008 -0.039813869 -306.2995 0 1046100 -306.2995 -306.2995 -0.040992937 -0.028353396 -0.15703981 0.062414396 -306.2995 0 1046200 -306.2995 -306.2995 -0.00088241795 -0.0008069257 -0.00064937293 -0.0011909552 -306.2995 0 1046300 -306.2995 -306.2995 -1.184172e-05 -1.3188215e-05 -1.109275e-05 -1.1244196e-05 -306.2995 0 1046400 -306.2995 -306.2995 -1.398245e-09 -3.1778481e-07 5.1617343e-07 -2.0258335e-07 -306.2995 0 1046413 -306.2995 -306.2995 8.799806e-08 1.2143559e-07 5.9400038e-08 8.3158552e-08 -306.2995 0 Loop time of 0.805931 on 1 procs for 972 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298515412 -306.299495035 -306.299495035 Force two-norm initial, final = 0.338276 1.94258e-10 Force max component initial, final = 0.312602 1.44109e-10 Final line search alpha, max atom move = 1 1.44109e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69985 | 0.69985 | 0.69985 | 0.0 | 86.84 Neigh | 0.012254 | 0.012254 | 0.012254 | 0.0 | 1.52 Comm | 0.023228 | 0.023228 | 0.023228 | 0.0 | 2.88 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.11 Other | | 0.06953 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1046413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046413 -306.30301 -306.30301 -177.51553 -120.0865 -47.221278 -365.23881 -306.30301 0 1046500 -306.30481 -306.30481 -3.7117236 6.4037831 -26.352075 8.8131213 -306.30481 0 1046600 -306.30486 -306.30486 -0.21540134 -0.25226938 -0.058267207 -0.33566744 -306.30486 0 1046700 -306.30486 -306.30486 -0.37119817 -0.70141574 0.36218727 -0.77436604 -306.30486 0 1046800 -306.30486 -306.30486 0.13001569 0.18640111 0.11045179 0.093194181 -306.30486 0 1046900 -306.30486 -306.30486 0.44129332 0.39768699 0.59664024 0.32955271 -306.30486 0 1047000 -306.30486 -306.30486 0.055873424 0.048349407 0.17556446 -0.056293595 -306.30486 0 1047100 -306.30486 -306.30486 0.015805132 0.089316788 -0.14831331 0.10641192 -306.30486 0 1047200 -306.30486 -306.30486 -0.01592423 -0.020938227 -0.0077357577 -0.019098707 -306.30486 0 1047300 -306.30486 -306.30486 -6.0565383e-05 -0.00016518989 0.00012901195 -0.00014551821 -306.30486 0 1047400 -306.30486 -306.30486 -1.9484803e-07 -4.5074321e-07 2.4153852e-08 -1.5795472e-07 -306.30486 0 1047500 -306.30486 -306.30486 4.1530811e-09 3.5575091e-08 -4.3760122e-08 2.0644274e-08 -306.30486 0 1047600 -306.30486 -306.30486 2.2198041e-09 -2.2099839e-10 1.4655285e-09 5.414882e-09 -306.30486 0 1047629 -306.30486 -306.30486 -3.4590258e-09 -6.1731558e-09 -1.7920347e-09 -2.4118867e-09 -306.30486 0 Loop time of 1.05827 on 1 procs for 1216 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303007671 -306.304858199 -306.304858199 Force two-norm initial, final = 0.475658 9.04136e-12 Force max component initial, final = 0.433424 7.32352e-12 Final line search alpha, max atom move = 1 7.32352e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91207 | 0.91207 | 0.91207 | 0.0 | 86.18 Neigh | 0.021733 | 0.021733 | 0.021733 | 0.0 | 2.05 Comm | 0.030937 | 0.030937 | 0.030937 | 0.0 | 2.92 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.10 Other | | 0.09225 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047629 -306.31111 -306.31111 -230.15772 -158.61027 -67.926201 -463.93669 -306.31111 0 1047700 -306.314 -306.314 -2.3737216 -0.30692458 -4.6736438 -2.1405965 -306.314 0 1047800 -306.31412 -306.31412 0.52523893 0.52707657 0.67187824 0.37676199 -306.31412 0 1047900 -306.31413 -306.31413 0.086353944 0.028614894 -0.19062801 0.42107494 -306.31413 0 1048000 -306.31413 -306.31413 0.050301117 0.075128186 -0.027076256 0.10285142 -306.31413 0 1048031 -306.31413 -306.31413 -0.010508937 -0.010296335 -0.011434429 -0.0097960468 -306.31413 0 Loop time of 0.369178 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311109962 -306.314125317 -306.314125317 Force two-norm initial, final = 0.606939 2.5255e-05 Force max component initial, final = 0.550365 1.35574e-05 Final line search alpha, max atom move = 1 1.35574e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30167 | 0.30167 | 0.30167 | 0.0 | 81.71 Neigh | 0.025472 | 0.025472 | 0.025472 | 0.0 | 6.90 Comm | 0.01138 | 0.01138 | 0.01138 | 0.0 | 3.08 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.10 Other | | 0.03024 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1048031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048031 -306.32584 -306.32584 -271.70035 -174.04602 -90.497198 -550.55784 -306.32584 0 1048100 -306.33005 -306.33005 21.656925 22.651233 25.137304 17.182238 -306.33005 0 1048200 -306.33021 -306.33021 -1.1458185 -0.24589525 -2.1228398 -1.0687206 -306.33021 0 1048300 -306.33021 -306.33021 -0.13293772 0.086999151 -0.29278848 -0.19302384 -306.33021 0 1048400 -306.33021 -306.33021 0.005963714 0.0011043174 0.0081306053 0.0086562194 -306.33021 0 1048489 -306.33021 -306.33021 -0.0001517142 -0.0019901519 0.00015839466 0.0013766147 -306.33021 0 Loop time of 0.429406 on 1 procs for 458 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 = -306.325837048 -306.330212393 -306.330212393 Force two-norm initial, final = 0.71724 2.88996e-06 Force max component initial, final = 0.652842 2.35881e-06 Final line search alpha, max atom move = 1 2.35881e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34068 | 0.34068 | 0.34068 | 0.0 | 79.34 Neigh | 0.040183 | 0.040183 | 0.040183 | 0.0 | 9.36 Comm | 0.013802 | 0.013802 | 0.013802 | 0.0 | 3.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.10 Other | | 0.03427 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 107 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048489 -306.35044 -306.35044 -302.42127 -167.31873 -113.08032 -626.86476 -306.35044 0 1048500 -306.35475 -306.35475 -165.69074 -135.23234 -140.21734 -221.62253 -306.35475 0 1048600 -306.35623 -306.35623 -0.78916441 1.1659465 4.4640545 -7.9974943 -306.35623 0 1048700 -306.35627 -306.35627 0.5336333 0.21021624 0.41586638 0.97481729 -306.35627 0 1048800 -306.35627 -306.35627 -0.0026605828 -0.0058747127 0.040139728 -0.042246764 -306.35627 0 1048900 -306.35627 -306.35627 -0.004352508 -0.13037095 0.070927468 0.046385962 -306.35627 0 1049000 -306.35627 -306.35627 0.00013465935 0.00012769285 -3.1340322e-06 0.00027941924 -306.35627 0 1049055 -306.35627 -306.35627 -1.3775906e-06 9.954175e-06 1.222835e-05 -2.6315297e-05 -306.35627 0 Loop time of 0.498732 on 1 procs for 566 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.350435643 -306.356272955 -306.356272955 Force two-norm initial, final = 0.80962 6.54289e-08 Force max component initial, final = 0.742946 3.11911e-08 Final line search alpha, max atom move = 1 3.11911e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40152 | 0.40152 | 0.40152 | 0.0 | 80.51 Neigh | 0.042552 | 0.042552 | 0.042552 | 0.0 | 8.53 Comm | 0.015298 | 0.015298 | 0.015298 | 0.0 | 3.07 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.10 Other | | 0.03875 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 113 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 : 1049055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049055 -306.38756 -306.38756 -323.13536 -152.51838 -130.5778 -686.3099 -306.38756 0 1049100 -306.3943 -306.3943 86.854431 61.06041 93.90667 105.59621 -306.3943 0 1049200 -306.39471 -306.39471 -1.4723038 -9.466644 2.5599762 2.4897564 -306.39471 0 1049300 -306.39473 -306.39473 1.1761448 1.1227437 1.3038868 1.1018039 -306.39473 0 1049400 -306.39473 -306.39473 -0.20618052 -0.15388644 -0.19050675 -0.27414836 -306.39473 0 1049500 -306.39473 -306.39473 0.11095529 0.17290444 0.12408068 0.035880767 -306.39473 0 1049600 -306.39473 -306.39473 0.043539763 0.011836991 -0.017517277 0.13629958 -306.39473 0 1049671 -306.39473 -306.39473 4.1598338e-06 -0.005794197 -0.0018865757 0.0076932522 -306.39473 0 Loop time of 0.572643 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.387555676 -306.394728423 -306.394728423 Force two-norm initial, final = 0.881063 1.66186e-05 Force max component initial, final = 0.812941 9.11393e-06 Final line search alpha, max atom move = 1 9.11393e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45733 | 0.45733 | 0.45733 | 0.0 | 79.86 Neigh | 0.05134 | 0.05134 | 0.05134 | 0.0 | 8.97 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 3.09 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.0456 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 132 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 : 1049671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049671 -306.43786 -306.43786 -337.59298 -147.4451 -140.85797 -724.47587 -306.43786 0 1049700 -306.44501 -306.44501 -15.967934 -64.754748 -10.603032 27.453977 -306.44501 0 1049800 -306.44599 -306.44599 -4.4915 3.2214048 -10.275334 -6.4205705 -306.44599 0 1049900 -306.44601 -306.44601 -3.1721275 -3.4576295 -2.138976 -3.9197769 -306.44601 0 1050000 -306.44601 -306.44601 -0.78691893 -0.70405194 -0.94282951 -0.71387533 -306.44601 0 1050100 -306.44601 -306.44601 -0.0075966824 -0.03176072 -0.080724425 0.089695098 -306.44601 0 1050200 -306.44601 -306.44601 1.0089045e-05 -1.3038712e-05 1.1064978e-06 4.219935e-05 -306.44601 0 1050300 -306.44601 -306.44601 7.336247e-06 -1.037096e-05 -1.3906609e-06 3.3770362e-05 -306.44601 0 1050400 -306.44601 -306.44601 6.2310618e-09 -9.6086368e-09 1.8574932e-08 9.72689e-09 -306.44601 0 1050500 -306.44601 -306.44601 -5.9141564e-08 -3.2562223e-08 -6.5940008e-08 -7.8922461e-08 -306.44601 0 1050560 -306.44601 -306.44601 -8.3445043e-11 -1.0822162e-10 1.128022e-09 -1.2701355e-09 -306.44601 0 Loop time of 0.79384 on 1 procs for 889 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.43785668 -306.446012449 -306.446012449 Force two-norm initial, final = 0.929344 2.84123e-12 Force max component initial, final = 0.85765 1.50387e-12 Final line search alpha, max atom move = 1 1.50387e-12 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66711 | 0.66711 | 0.66711 | 0.0 | 84.04 Neigh | 0.035495 | 0.035495 | 0.035495 | 0.0 | 4.47 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 2.93 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.10 Other | | 0.06702 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1050560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050560 -306.49946 -306.49946 -341.5974 -142.16351 -145.68235 -736.94634 -306.49946 0 1050600 -306.5073 -306.5073 10.263738 10.418357 4.9467192 15.426139 -306.5073 0 1050700 -306.50791 -306.50791 -3.7173403 -3.2770103 -5.3623634 -2.5126473 -306.50791 0 1050800 -306.50793 -306.50793 -0.14635091 1.3069625 -0.52600138 -1.2200138 -306.50793 0 1050900 -306.50793 -306.50793 0.26008332 0.10338159 0.69145894 -0.014590559 -306.50793 0 1051000 -306.50793 -306.50793 -0.7407066 -0.84159619 -0.90911234 -0.47141128 -306.50793 0 1051100 -306.50793 -306.50793 -0.019138077 -0.01177514 -0.028592575 -0.017046517 -306.50793 0 1051200 -306.50793 -306.50793 -4.641898e-06 -9.3405613e-06 -2.2773316e-06 -2.3078012e-06 -306.50793 0 1051300 -306.50793 -306.50793 -5.8838075e-09 -3.0423912e-07 2.7801806e-07 8.5696426e-09 -306.50793 0 1051400 -306.50793 -306.50793 -3.5977862e-08 -5.2333805e-08 -4.4463772e-08 -1.113601e-08 -306.50793 0 1051500 -306.50793 -306.50793 -1.5628424e-09 -1.9259221e-09 -1.3068781e-10 -2.6319174e-09 -306.50793 0 1051519 -306.50793 -306.50793 2.6367149e-09 3.1170877e-09 1.5849928e-09 3.2080641e-09 -306.50793 0 Loop time of 0.874959 on 1 procs for 959 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499460522 -306.507930409 -306.507930409 Force two-norm initial, final = 0.945374 5.74284e-12 Force max component initial, final = 0.871912 3.79639e-12 Final line search alpha, max atom move = 1 3.79639e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72851 | 0.72851 | 0.72851 | 0.0 | 83.26 Neigh | 0.045196 | 0.045196 | 0.045196 | 0.0 | 5.17 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 3.02 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07381 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051519 -306.56765 -306.56765 -329.60941 -132.32721 -144.29938 -712.20164 -306.56765 0 1051600 -306.57532 -306.57532 3.6310457 25.6207 2.9749576 -17.70252 -306.57532 0 1051700 -306.57543 -306.57543 8.2153197 7.0790673 10.754578 6.8123138 -306.57543 0 1051800 -306.57544 -306.57544 0.15227321 0.26698013 0.10264213 0.087197363 -306.57544 0 1051900 -306.57544 -306.57544 0.024604538 0.034191432 -0.023002773 0.062624954 -306.57544 0 1052000 -306.57544 -306.57544 0.025111895 0.035424284 0.013716252 0.026195148 -306.57544 0 1052100 -306.57544 -306.57544 0.00096013424 0.0099682739 -0.0071436901 5.5818913e-05 -306.57544 0 1052199 -306.57544 -306.57544 -0.00031027264 0.00087366314 -0.0012130581 -0.00059142298 -306.57544 0 Loop time of 0.631856 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.567654682 -306.575443577 -306.575443577 Force two-norm initial, final = 0.913729 1.94044e-06 Force max component initial, final = 0.842177 1.43363e-06 Final line search alpha, max atom move = 1 1.43363e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51433 | 0.51433 | 0.51433 | 0.0 | 81.40 Neigh | 0.04535 | 0.04535 | 0.04535 | 0.0 | 7.18 Comm | 0.019766 | 0.019766 | 0.019766 | 0.0 | 3.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.05171 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1052199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052199 -306.6348 -306.6348 -298.09383 -121.43229 -134.91692 -637.93228 -306.6348 0 1052200 -306.63499 -306.63499 143.60848 253.66177 243.77762 -66.613959 -306.63499 0 1052300 -306.64081 -306.64081 4.7061676 4.3986281 5.1875304 4.5323442 -306.64081 0 1052400 -306.64085 -306.64085 -2.0465008 -3.2734529 0.096147176 -2.9621967 -306.64085 0 1052500 -306.64085 -306.64085 -0.38523641 -0.3867523 -0.54800872 -0.22094821 -306.64085 0 1052600 -306.64086 -306.64086 -0.74477093 -0.54049849 -0.8915386 -0.80227571 -306.64086 0 1052700 -306.64086 -306.64086 -0.14998947 -0.21510161 -0.025773931 -0.20909286 -306.64086 0 1052800 -306.64086 -306.64086 -0.00071152613 -0.0033258242 0.0010047464 0.00018649938 -306.64086 0 1052864 -306.64086 -306.64086 -9.0705169e-07 9.8670875e-06 -1.3964312e-05 1.3760693e-06 -306.64086 0 Loop time of 0.614662 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.634801249 -306.640856397 -306.640856397 Force two-norm initial, final = 0.820082 2.30487e-08 Force max component initial, final = 0.753984 1.64968e-08 Final line search alpha, max atom move = 1 1.64968e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50575 | 0.50575 | 0.50575 | 0.0 | 82.28 Neigh | 0.037889 | 0.037889 | 0.037889 | 0.0 | 6.16 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 3.04 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.09 Other | | 0.05164 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1052864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052864 -306.69149 -306.69149 -246.63625 -112.47586 -117.96699 -509.46589 -306.69149 0 1052900 -306.69485 -306.69485 -93.453527 -103.91071 -106.59002 -69.859847 -306.69485 0 1053000 -306.69519 -306.69519 -0.90014549 2.9387375 -4.3842262 -1.2549478 -306.69519 0 1053100 -306.69519 -306.69519 -0.7693221 -0.83469131 -0.63112211 -0.84215287 -306.69519 0 1053200 -306.69519 -306.69519 -1.5572863 -2.1452856 -0.89403002 -1.6325432 -306.69519 0 1053300 -306.69519 -306.69519 0.16974133 0.27344105 0.21183081 0.023952115 -306.69519 0 1053400 -306.69519 -306.69519 0.19690322 0.30356247 0.030223904 0.2569233 -306.69519 0 1053500 -306.69519 -306.69519 0.028409602 0.043062827 0.05297394 -0.010807959 -306.69519 0 1053600 -306.69519 -306.69519 0.063083269 0.063007823 0.055618768 0.070623217 -306.69519 0 1053631 -306.69519 -306.69519 -0.012707351 -0.0042939438 -0.0026830822 -0.031145028 -306.69519 0 Loop time of 0.707149 on 1 procs for 767 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.691488156 -306.69519029 -306.69519029 Force two-norm initial, final = 0.660302 3.74337e-05 Force max component initial, final = 0.601899 3.68027e-05 Final line search alpha, max atom move = 1 3.68027e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58359 | 0.58359 | 0.58359 | 0.0 | 82.53 Neigh | 0.042263 | 0.042263 | 0.042263 | 0.0 | 5.98 Comm | 0.021099 | 0.021099 | 0.021099 | 0.0 | 2.98 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.05933 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 110 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 : 1053631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053631 -306.72916 -306.72916 -178.3165 -103.84706 -95.431828 -335.67061 -306.72916 0 1053700 -306.73064 -306.73064 -0.043563554 6.0093019 -6.6547125 0.51472001 -306.73064 0 1053800 -306.7307 -306.7307 -0.420812 -0.36225407 -0.48873904 -0.41144288 -306.7307 0 1053900 -306.7307 -306.7307 0.18413661 0.18349497 0.1998627 0.16905216 -306.7307 0 1054000 -306.7307 -306.7307 -0.0001710244 0.00019409311 -6.6409616e-05 -0.0006407567 -306.7307 0 1054100 -306.7307 -306.7307 -5.51508e-06 -5.3949922e-06 -5.0061309e-06 -6.1441169e-06 -306.7307 0 1054200 -306.7307 -306.7307 -4.1268165e-09 1.1462737e-08 1.9695154e-09 -2.5812702e-08 -306.7307 0 1054287 -306.7307 -306.7307 1.2188163e-08 8.4707093e-09 6.9387588e-09 2.115502e-08 -306.7307 0 Loop time of 0.574521 on 1 procs for 656 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.729161176 -306.730696916 -306.730696916 Force two-norm initial, final = 0.447698 3.17637e-11 Force max component initial, final = 0.396444 2.49875e-11 Final line search alpha, max atom move = 1 2.49875e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47674 | 0.47674 | 0.47674 | 0.0 | 82.98 Neigh | 0.032639 | 0.032639 | 0.032639 | 0.0 | 5.68 Comm | 0.017044 | 0.017044 | 0.017044 | 0.0 | 2.97 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.10 Other | | 0.04742 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1054287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054287 -306.7432 -306.7432 -96.055037 -84.822761 -66.311306 -137.03104 -306.7432 0 1054300 -306.74341 -306.74341 53.335016 44.078009 64.499292 51.427749 -306.74341 0 1054400 -306.74346 -306.74346 0.59559954 -1.5678718 3.2065529 0.14811748 -306.74346 0 1054500 -306.74346 -306.74346 0.28140308 0.1539317 0.45816873 0.2321088 -306.74346 0 1054600 -306.74346 -306.74346 0.25093149 0.1573759 0.1974049 0.39801367 -306.74346 0 1054700 -306.74346 -306.74346 0.24210079 0.25656894 -0.11239584 0.58212926 -306.74346 0 1054800 -306.74346 -306.74346 0.068929825 0.083068597 0.11337009 0.010350791 -306.74346 0 1054900 -306.74346 -306.74346 -0.027108789 -0.031753304 -0.010028182 -0.039544882 -306.74346 0 1055000 -306.74346 -306.74346 -8.2518985e-05 0.0071402058 -0.0047624095 -0.0026253533 -306.74346 0 1055100 -306.74346 -306.74346 -3.6032547e-06 -7.7676572e-06 5.4218558e-06 -8.4639626e-06 -306.74346 0 1055200 -306.74346 -306.74346 1.0499983e-07 2.5618349e-08 2.3785459e-08 2.6559567e-07 -306.74346 0 1055300 -306.74346 -306.74346 1.1668399e-09 1.6309615e-09 4.5175973e-09 -2.648039e-09 -306.74346 0 1055343 -306.74346 -306.74346 -5.1219641e-09 -4.018624e-09 -5.8534989e-09 -5.4937696e-09 -306.74346 0 Loop time of 0.903631 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.743203002 -306.743463985 -306.743463985 Force two-norm initial, final = 0.211955 1.27439e-11 Force max component initial, final = 0.161805 6.91088e-12 Final line search alpha, max atom move = 1 6.91088e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78214 | 0.78214 | 0.78214 | 0.0 | 86.56 Neigh | 0.016051 | 0.016051 | 0.016051 | 0.0 | 1.78 Comm | 0.025225 | 0.025225 | 0.025225 | 0.0 | 2.79 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.10 Other | | 0.07912 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 1055343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055343 -306.73443 -306.73443 2.3232753 -27.312262 -32.302176 66.584263 -306.73443 0 1055400 -306.73454 -306.73454 -0.47319062 -0.19792223 -0.95585536 -0.26579428 -306.73454 0 1055500 -306.73455 -306.73455 -0.64383023 -0.32801957 -1.0728394 -0.53063171 -306.73455 0 1055600 -306.73455 -306.73455 -0.7193066 -0.57482962 -0.60147049 -0.98161968 -306.73455 0 1055700 -306.73455 -306.73455 -0.27388758 -3.5490538 -0.25127409 2.9786651 -306.73455 0 1055800 -306.73455 -306.73455 0.087081244 0.45103357 0.028692564 -0.2184824 -306.73455 0 1055900 -306.73455 -306.73455 0.0041014884 0.003844161 0.0079444104 0.00051589367 -306.73455 0 1056000 -306.73455 -306.73455 0.00030080494 0.00013212569 0.00031585165 0.0004544375 -306.73455 0 1056100 -306.73455 -306.73455 -3.6743672e-06 -5.2314886e-05 -5.7915569e-06 4.7083341e-05 -306.73455 0 1056200 -306.73455 -306.73455 9.1782428e-10 2.6048515e-09 5.2273886e-09 -5.0787673e-09 -306.73455 0 1056300 -306.73455 -306.73455 -6.3603041e-09 -8.100687e-10 -8.4970351e-09 -9.7738085e-09 -306.73455 0 1056386 -306.73455 -306.73455 1.8419856e-09 3.4994262e-10 9.239915e-10 4.2520226e-09 -306.73455 0 Loop time of 0.913269 on 1 procs for 1043 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.73443225 -306.734547767 -306.734547767 Force two-norm initial, final = 0.0997552 5.36729e-12 Force max component initial, final = 0.0786126 5.01965e-12 Final line search alpha, max atom move = 1 5.01965e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79525 | 0.79525 | 0.79525 | 0.0 | 87.08 Neigh | 0.010241 | 0.010241 | 0.010241 | 0.0 | 1.12 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 2.77 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.08134 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1056386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056386 -306.70779 -306.70779 114.51765 91.939111 0.79680606 250.81703 -306.70779 0 1056400 -306.70848 -306.70848 -51.369967 21.896403 -75.541747 -100.46456 -306.70848 0 1056500 -306.70863 -306.70863 0.62803172 0.74224908 0.48465884 0.65718723 -306.70863 0 1056600 -306.70864 -306.70864 2.0242507 1.4709301 3.1489211 1.4529009 -306.70864 0 1056700 -306.70864 -306.70864 0.49513863 0.0403702 1.0322011 0.4128446 -306.70864 0 1056800 -306.70864 -306.70864 -0.049099296 -0.06948057 -0.071291125 -0.0065261942 -306.70864 0 1056864 -306.70864 -306.70864 -1.3115731e-05 0.0096341854 -0.0076223339 -0.0020511987 -306.70864 0 Loop time of 0.428792 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.707789655 -306.708637169 -306.708637169 Force two-norm initial, final = 0.329609 1.66434e-05 Force max component initial, final = 0.296127 1.13758e-05 Final line search alpha, max atom move = 1 1.13758e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35468 | 0.35468 | 0.35468 | 0.0 | 82.72 Neigh | 0.025332 | 0.025332 | 0.025332 | 0.0 | 5.91 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 2.96 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.10 Other | | 0.03559 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1056864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056864 -306.6698 -306.6698 212.40708 228.43305 23.369551 385.41863 -306.6698 0 1056900 -306.67148 -306.67148 45.168276 10.871295 84.420947 40.212585 -306.67148 0 1057000 -306.67163 -306.67163 3.7583437 4.0447448 3.2095768 4.0207094 -306.67163 0 1057100 -306.67165 -306.67165 0.75759174 0.2514099 0.88953347 1.1318318 -306.67165 0 1057200 -306.67165 -306.67165 0.21291154 0.25774804 0.2576399 0.12334669 -306.67165 0 1057300 -306.67165 -306.67165 0.0034458694 -0.023132833 0.041329265 -0.0078588239 -306.67165 0 1057400 -306.67165 -306.67165 0.00010576413 0.0002926169 0.00063535394 -0.00061067844 -306.67165 0 1057436 -306.67165 -306.67165 0.00042218737 0.0017007197 0.0012241704 -0.001658328 -306.67165 0 Loop time of 0.506638 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 = -306.669804974 -306.671650466 -306.671650466 Force two-norm initial, final = 0.547793 3.74841e-06 Force max component initial, final = 0.455108 2.00844e-06 Final line search alpha, max atom move = 1 2.00844e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43049 | 0.43049 | 0.43049 | 0.0 | 84.97 Neigh | 0.017363 | 0.017363 | 0.017363 | 0.0 | 3.43 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 2.84 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.11 Other | | 0.04372 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1057436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057436 -306.62667 -306.62667 272.83166 324.80633 35.885718 457.80293 -306.62667 0 1057500 -306.62911 -306.62911 8.0991349 9.2560202 7.9521709 7.0892136 -306.62911 0 1057600 -306.62917 -306.62917 0.91290153 1.4354594 0.75339843 0.54984678 -306.62917 0 1057700 -306.62917 -306.62917 0.46331139 0.061424978 0.51636156 0.81214764 -306.62917 0 1057800 -306.62917 -306.62917 0.036705484 0.14983496 0.18660755 -0.22632606 -306.62917 0 1057900 -306.62917 -306.62917 -0.00061043646 -0.0052046373 0.013502149 -0.010128821 -306.62917 0 1058000 -306.62917 -306.62917 -1.621325e-05 -9.6602132e-06 -3.4636358e-05 -4.3431791e-06 -306.62917 0 1058100 -306.62917 -306.62917 -3.2415606e-07 -2.8167948e-06 1.5138636e-06 3.3046302e-07 -306.62917 0 1058200 -306.62917 -306.62917 -6.3385817e-08 -2.5330111e-06 1.988671e-06 3.5418259e-07 -306.62917 0 1058300 -306.62917 -306.62917 2.7079972e-08 4.050715e-08 1.4576395e-08 2.6156372e-08 -306.62917 0 1058343 -306.62917 -306.62917 -5.9687616e-09 -4.6832395e-09 -6.7126119e-09 -6.5104335e-09 -306.62917 0 Loop time of 0.846594 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.626666146 -306.629169208 -306.629169208 Force two-norm initial, final = 0.683129 1.66604e-11 Force max component initial, final = 0.540721 7.93334e-12 Final line search alpha, max atom move = 1 7.93334e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70697 | 0.70697 | 0.70697 | 0.0 | 83.51 Neigh | 0.039942 | 0.039942 | 0.039942 | 0.0 | 4.72 Comm | 0.026014 | 0.026014 | 0.026014 | 0.0 | 3.07 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.10 Other | | 0.07268 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1058343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058343 -306.58328 -306.58328 293.05624 363.11103 41.726608 474.33108 -306.58328 0 1058400 -306.58578 -306.58578 -1.7616287 2.3487639 -5.7198172 -1.9138329 -306.58578 0 1058500 -306.58587 -306.58587 -3.9429155 -4.5536512 -4.1717246 -3.1033708 -306.58587 0 1058600 -306.58587 -306.58587 0.49712146 0.24942122 0.46988953 0.77205362 -306.58587 0 1058700 -306.58587 -306.58587 0.028604896 0.033420412 0.032942544 0.019451731 -306.58587 0 1058800 -306.58587 -306.58587 1.2501562e-06 2.6050064e-05 -1.4142431e-05 -8.1571644e-06 -306.58587 0 1058900 -306.58587 -306.58587 1.1047864e-06 8.2850262e-07 1.3582131e-06 1.1276435e-06 -306.58587 0 1059000 -306.58587 -306.58587 4.1937241e-09 1.1199948e-08 8.2353224e-09 -6.8540978e-09 -306.58587 0 1059100 -306.58587 -306.58587 -1.3020181e-09 4.1614268e-09 -8.028958e-09 -3.8523087e-11 -306.58587 0 1059106 -306.58587 -306.58587 -2.3241652e-08 -2.1554841e-08 -1.9025215e-08 -2.9144899e-08 -306.58587 0 Loop time of 0.656983 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.583283511 -306.585868585 -306.585868585 Force two-norm initial, final = 0.724613 4.94328e-11 Force max component initial, final = 0.560433 3.44359e-11 Final line search alpha, max atom move = 1 3.44359e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55418 | 0.55418 | 0.55418 | 0.0 | 84.35 Neigh | 0.027564 | 0.027564 | 0.027564 | 0.0 | 4.20 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 2.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.10 Other | | 0.05523 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1059106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059106 -306.54308 -306.54308 278.78799 345.37446 39.6871 451.30242 -306.54308 0 1059200 -306.54526 -306.54526 11.739623 13.050186 11.19637 10.972312 -306.54526 0 1059300 -306.54528 -306.54528 -0.21292454 1.0253794 0.73956948 -2.4037225 -306.54528 0 1059400 -306.54528 -306.54528 -0.0019095221 -0.15793829 -0.10678216 0.25899188 -306.54528 0 1059500 -306.54528 -306.54528 -0.00048039536 0.0064258758 -0.0030321731 -0.0048348887 -306.54528 0 1059600 -306.54528 -306.54528 6.2423288e-07 4.1397818e-07 -1.1294969e-06 2.5882174e-06 -306.54528 0 1059700 -306.54528 -306.54528 -1.0407765e-07 -1.1295359e-07 -1.4286381e-07 -5.641555e-08 -306.54528 0 1059764 -306.54528 -306.54528 -4.7974182e-10 -4.2533173e-09 -2.9364192e-09 5.7505111e-09 -306.54528 0 Loop time of 0.571654 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 = -306.543077882 -306.545278112 -306.545278112 Force two-norm initial, final = 0.687057 1.08985e-11 Force max component initial, final = 0.533425 6.79705e-12 Final line search alpha, max atom move = 1 6.79705e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49398 | 0.49398 | 0.49398 | 0.0 | 86.41 Neigh | 0.012471 | 0.012471 | 0.012471 | 0.0 | 2.18 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 2.79 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.04861 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 33 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 : 1059764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059764 -306.50833 -306.50833 240.84569 282.66216 32.664092 407.21082 -306.50833 0 1059800 -306.50978 -306.50978 -11.547788 -13.291972 -7.1367079 -14.214685 -306.50978 0 1059900 -306.50993 -306.50993 1.1658603 3.3196163 1.637525 -1.4595605 -306.50993 0 1060000 -306.50993 -306.50993 1.2390311 -0.059650222 3.1644814 0.61226201 -306.50993 0 1060100 -306.50993 -306.50993 0.96311351 -0.54430558 1.6849171 1.748729 -306.50993 0 1060200 -306.50993 -306.50993 0.026783475 0.03814542 0.017716376 0.024488627 -306.50993 0 1060300 -306.50993 -306.50993 3.8905468e-05 -0.00011905983 0.00046302583 -0.0002272496 -306.50993 0 1060400 -306.50993 -306.50993 9.6980403e-07 1.21311e-06 6.1347626e-07 1.0828258e-06 -306.50993 0 1060500 -306.50993 -306.50993 -4.8386562e-08 -3.1199099e-08 -5.9147923e-08 -5.4812663e-08 -306.50993 0 1060553 -306.50993 -306.50993 -2.7931749e-08 -4.6422267e-08 3.5945159e-08 -7.331814e-08 -306.50993 0 Loop time of 0.707722 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 = -306.508329205 -306.509932143 -306.509932143 Force two-norm initial, final = 0.596846 1.11815e-10 Force max component initial, final = 0.481491 8.66913e-11 Final line search alpha, max atom move = 1 8.66913e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60218 | 0.60218 | 0.60218 | 0.0 | 85.09 Neigh | 0.023916 | 0.023916 | 0.023916 | 0.0 | 3.38 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 2.82 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.11 Other | | 0.0607 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1060553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060553 -306.48059 -306.48059 186.03198 185.25808 23.770436 349.06743 -306.48059 0 1060600 -306.48149 -306.48149 9.6824475 3.4246672 11.077075 14.5456 -306.48149 0 1060700 -306.48157 -306.48157 -1.330424 0.88128641 -1.894858 -2.9777003 -306.48157 0 1060800 -306.48158 -306.48158 -1.0075472 -0.78322086 -2.6777685 0.43834779 -306.48158 0 1060900 -306.48158 -306.48158 -0.3896924 -0.19489857 -0.1279607 -0.84621794 -306.48158 0 1061000 -306.48158 -306.48158 0.012530729 0.023740221 0.0088451558 0.0050068093 -306.48158 0 1061100 -306.48158 -306.48158 -0.00012556641 -0.0001157135 -0.0001396398 -0.00012134593 -306.48158 0 1061200 -306.48158 -306.48158 -1.2759693e-07 2.3233164e-06 2.222926e-07 -2.9283998e-06 -306.48158 0 1061300 -306.48158 -306.48158 -7.6107819e-07 -3.6706131e-07 -2.9603427e-07 -1.620139e-06 -306.48158 0 1061375 -306.48158 -306.48158 1.7701432e-08 1.7704382e-08 -1.308705e-08 4.8486963e-08 -306.48158 0 Loop time of 0.727926 on 1 procs for 822 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480590431 -306.481575725 -306.481575725 Force two-norm initial, final = 0.473461 6.80743e-11 Force max component initial, final = 0.412884 5.73475e-11 Final line search alpha, max atom move = 1 5.73475e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61954 | 0.61954 | 0.61954 | 0.0 | 85.11 Neigh | 0.025325 | 0.025325 | 0.025325 | 0.0 | 3.48 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 2.84 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.10 Other | | 0.06151 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1061375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061375 -306.46061 -306.46061 111.87354 55.528017 14.073331 266.01928 -306.46061 0 1061400 -306.46093 -306.46093 35.367686 25.548126 73.846843 6.7080886 -306.46093 0 1061500 -306.46105 -306.46105 -1.1764689 1.2735473 -3.1018527 -1.7011012 -306.46105 0 1061600 -306.46106 -306.46106 0.78231555 1.3264489 0.021400697 0.99909701 -306.46106 0 1061700 -306.46106 -306.46106 0.42542611 0.078417222 0.57773535 0.62012575 -306.46106 0 1061800 -306.46106 -306.46106 -0.31981473 -0.33394377 -0.30693594 -0.31856448 -306.46106 0 1061900 -306.46106 -306.46106 -0.0087383034 -0.021773974 0.012467455 -0.016908391 -306.46106 0 1062000 -306.46106 -306.46106 -0.018270826 -0.011347597 -0.020286891 -0.02317799 -306.46106 0 1062002 -306.46106 -306.46106 -0.011380702 -0.011859129 -0.006150879 -0.016132097 -306.46106 0 Loop time of 0.541434 on 1 procs for 627 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.460611328 -306.461060112 -306.461060112 Force two-norm initial, final = 0.323912 3.18922e-05 Force max component initial, final = 0.314744 1.90842e-05 Final line search alpha, max atom move = 1 1.90842e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45744 | 0.45744 | 0.45744 | 0.0 | 84.49 Neigh | 0.023172 | 0.023172 | 0.023172 | 0.0 | 4.28 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 2.87 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04458 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1062002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062002 -306.44813 -306.44813 20.647274 -96.078896 4.529742 153.49097 -306.44813 0 1062100 -306.44829 -306.44829 -3.7742991 -2.1895803 -5.0299021 -4.1034149 -306.44829 0 1062200 -306.4483 -306.4483 -0.44623117 -0.53428391 -0.95626809 0.15185848 -306.4483 0 1062300 -306.4483 -306.4483 -0.048834929 -0.043505085 -0.053345398 -0.049654303 -306.4483 0 1062400 -306.4483 -306.4483 -8.8853302e-06 -3.6379456e-05 1.0487846e-05 -7.6438107e-07 -306.4483 0 1062495 -306.4483 -306.4483 -2.2881587e-07 7.694409e-08 -6.5707195e-07 -1.0631976e-07 -306.4483 0 Loop time of 0.418751 on 1 procs for 493 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.448129078 -306.448298002 -306.448298002 Force two-norm initial, final = 0.216677 8.05467e-10 Force max component initial, final = 0.181638 7.77609e-10 Final line search alpha, max atom move = 1 7.77609e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36359 | 0.36359 | 0.36359 | 0.0 | 86.83 Neigh | 0.0071957 | 0.0071957 | 0.0071957 | 0.0 | 1.72 Comm | 0.011712 | 0.011712 | 0.011712 | 0.0 | 2.80 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.09 Other | | 0.03579 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062495 -306.44254 -306.44254 -71.965742 -239.5582 -4.0595965 27.720572 -306.44254 0 1062500 -306.44279 -306.44279 -92.73499 30.101917 -181.55132 -126.75557 -306.44279 0 1062600 -306.44286 -306.44286 -0.50151049 -0.55089844 -0.43588255 -0.51775048 -306.44286 0 1062700 -306.44286 -306.44286 -1.0247725 -0.95470572 -1.0723682 -1.0472436 -306.44286 0 1062800 -306.44286 -306.44286 -0.27731725 -0.40520225 -0.20628726 -0.22046223 -306.44286 0 1062900 -306.44286 -306.44286 0.05140748 0.34155445 -0.046005745 -0.14132626 -306.44286 0 1063000 -306.44286 -306.44286 0.01383208 0.10256159 -0.018694057 -0.042371292 -306.44286 0 1063100 -306.44286 -306.44286 2.3352686e-05 9.3299325e-06 1.7311357e-05 4.3416768e-05 -306.44286 0 1063200 -306.44286 -306.44286 -1.0125578e-05 8.7887929e-06 -1.8631798e-05 -2.0533729e-05 -306.44286 0 1063300 -306.44286 -306.44286 -3.420265e-09 -3.060343e-09 -2.5915739e-09 -4.608878e-09 -306.44286 0 1063333 -306.44286 -306.44286 -8.3751161e-09 -1.4596606e-08 -1.0402536e-08 -1.2620685e-10 -306.44286 0 Loop time of 0.680106 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 = -306.4425405 -306.442858319 -306.442858319 Force two-norm initial, final = 0.2921 2.66294e-11 Force max component initial, final = 0.2835 1.72777e-11 Final line search alpha, max atom move = 1 1.72777e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59771 | 0.59771 | 0.59771 | 0.0 | 87.89 Neigh | 0.0054116 | 0.0054116 | 0.0054116 | 0.0 | 0.80 Comm | 0.018537 | 0.018537 | 0.018537 | 0.0 | 2.73 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.05758 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063333 -306.44367 -306.44367 -148.7324 -342.42344 -11.189593 -92.58416 -306.44367 0 1063400 -306.44454 -306.44454 4.0509286 4.2329145 4.0096887 3.9101825 -306.44454 0 1063500 -306.44455 -306.44455 1.2864714 0.56964664 2.3584377 0.93132967 -306.44455 0 1063600 -306.44455 -306.44455 1.117621 1.1539688 0.25762333 1.9412708 -306.44455 0 1063700 -306.44455 -306.44455 0.20327647 0.14456746 0.20626762 0.25899432 -306.44455 0 1063800 -306.44455 -306.44455 0.10648957 0.076714264 0.094076162 0.14867827 -306.44455 0 1063900 -306.44455 -306.44455 0.0041032601 -0.013356942 -0.0092657456 0.034932468 -306.44455 0 1064000 -306.44455 -306.44455 0.0049912893 0.0041849955 0.0047964426 0.0059924299 -306.44455 0 1064043 -306.44455 -306.44455 0.0029157709 0.0021774467 0.0039659714 0.0026038945 -306.44455 0 Loop time of 0.600181 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 = -306.44367228 -306.444548855 -306.444548855 Force two-norm initial, final = 0.429997 7.03605e-06 Force max component initial, final = 0.405185 4.69062e-06 Final line search alpha, max atom move = 1 4.69062e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52459 | 0.52459 | 0.52459 | 0.0 | 87.40 Neigh | 0.0059583 | 0.0059583 | 0.0059583 | 0.0 | 0.99 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 2.74 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.11 Other | | 0.05244 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1064043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064043 -306.45165 -306.45165 -198.63202 -384.25448 -16.256199 -195.38537 -306.45165 0 1064100 -306.45316 -306.45316 -40.993404 -61.860803 -56.090065 -5.0293445 -306.45316 0 1064200 -306.45327 -306.45327 -0.32199095 -0.41413597 -0.22659706 -0.32523983 -306.45327 0 1064300 -306.45327 -306.45327 0.6724794 0.029614955 1.0202589 0.96756433 -306.45327 0 1064400 -306.45327 -306.45327 -0.32006116 0.057488046 -0.33310226 -0.68456925 -306.45327 0 1064500 -306.45327 -306.45327 0.017453438 0.017224703 0.018520277 0.016615333 -306.45327 0 1064600 -306.45327 -306.45327 8.88779e-05 0.00038740344 0.00019381924 -0.00031458898 -306.45327 0 1064682 -306.45327 -306.45327 2.6739671e-05 -6.0920464e-05 4.1066496e-05 0.00010007298 -306.45327 0 Loop time of 0.570981 on 1 procs for 639 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.451654911 -306.453274267 -306.453274267 Force two-norm initial, final = 0.523066 1.50146e-07 Force max component initial, final = 0.454558 1.18366e-07 Final line search alpha, max atom move = 1 1.18366e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48594 | 0.48594 | 0.48594 | 0.0 | 85.11 Neigh | 0.018655 | 0.018655 | 0.018655 | 0.0 | 3.27 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 2.85 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.10 Other | | 0.04942 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1064682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064682 -306.4661 -306.4661 -211.76807 -354.41613 -17.001707 -263.88636 -306.4661 0 1064700 -306.46777 -306.46777 -6.0798683 3.808699 -21.165072 -0.88323191 -306.46777 0 1064800 -306.46819 -306.46819 -3.8265208 -0.52429184 -9.038882 -1.9163885 -306.46819 0 1064900 -306.46824 -306.46824 2.2826568 2.3405225 1.96721 2.5402381 -306.46824 0 1065000 -306.46824 -306.46824 0.0033715101 0.2220563 -0.058144047 -0.15379772 -306.46824 0 1065100 -306.46824 -306.46824 -0.30071539 -0.31503332 -0.23423813 -0.35287471 -306.46824 0 1065200 -306.46824 -306.46824 -9.0261753e-05 -0.00055502802 3.6823012e-05 0.00024741974 -306.46824 0 1065300 -306.46824 -306.46824 0.0022833283 0.0025877173 0.0020512966 0.0022109709 -306.46824 0 1065400 -306.46824 -306.46824 4.3624581e-06 -5.0599775e-05 3.4589902e-05 2.9097246e-05 -306.46824 0 1065500 -306.46824 -306.46824 2.0904159e-08 1.5856895e-08 2.4674169e-08 2.2181413e-08 -306.46824 0 1065600 -306.46824 -306.46824 -1.943097e-09 4.8376307e-11 -1.0141467e-08 4.2638e-09 -306.46824 0 1065629 -306.46824 -306.46824 1.6269228e-09 -1.04461e-09 3.2712748e-09 2.6541036e-09 -306.46824 0 Loop time of 0.794522 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.466104198 -306.468240579 -306.468240579 Force two-norm initial, final = 0.537533 6.78324e-12 Force max component initial, final = 0.419094 3.86528e-12 Final line search alpha, max atom move = 1 3.86528e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68488 | 0.68488 | 0.68488 | 0.0 | 86.20 Neigh | 0.014966 | 0.014966 | 0.014966 | 0.0 | 1.88 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 2.95 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.07024 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 36 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 : 1065629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065629 -306.48488 -306.48488 -182.84816 -257.07545 -13.574434 -277.89459 -306.48488 0 1065700 -306.48669 -306.48669 -12.777208 1.6448018 -35.624634 -4.3517927 -306.48669 0 1065800 -306.48687 -306.48687 -0.037027198 -0.041070235 -0.093417018 0.02340566 -306.48687 0 1065900 -306.48687 -306.48687 0.087136702 0.49210963 -0.52159109 0.29089156 -306.48687 0 1066000 -306.48687 -306.48687 -0.0011055638 0.0090818607 -0.0084539104 -0.0039446418 -306.48687 0 1066100 -306.48687 -306.48687 0.00040623589 -0.0020561122 0.0017026867 0.0015721331 -306.48687 0 1066200 -306.48687 -306.48687 3.6199526e-07 5.678258e-06 -4.5661656e-07 -4.1356557e-06 -306.48687 0 1066259 -306.48687 -306.48687 -7.0391838e-08 -1.0502872e-07 -5.4423173e-08 -5.172362e-08 -306.48687 0 Loop time of 0.530044 on 1 procs for 630 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.484878985 -306.486868758 -306.486868758 Force two-norm initial, final = 0.462777 3.3081e-10 Force max component initial, final = 0.328458 1.24112e-10 Final line search alpha, max atom move = 1 1.24112e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44468 | 0.44468 | 0.44468 | 0.0 | 83.89 Neigh | 0.023493 | 0.023493 | 0.023493 | 0.0 | 4.43 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 3.00 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.11 Other | | 0.04529 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1066259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066259 -306.50313 -306.50313 -114.25701 -117.48652 -4.4618571 -220.82266 -306.50313 0 1066300 -306.50407 -306.50407 -8.5145315 -1.0060882 -28.307586 3.7700796 -306.50407 0 1066400 -306.50426 -306.50426 -1.3086548 -11.763417 6.519209 1.3182436 -306.50426 0 1066500 -306.50426 -306.50426 -0.40478748 -0.4880383 -0.32070498 -0.40561916 -306.50426 0 1066600 -306.50426 -306.50426 -0.24599459 -0.020339583 -0.50345407 -0.21419013 -306.50426 0 1066700 -306.50426 -306.50426 0.0435979 0.011945562 -0.14181924 0.26066737 -306.50426 0 1066800 -306.50426 -306.50426 0.027805449 0.052445571 0.20033297 -0.16936219 -306.50426 0 1066869 -306.50426 -306.50426 0.00039814096 -0.0015349686 -0.0014730153 0.0042024067 -306.50426 0 Loop time of 0.545067 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.503126725 -306.504261164 -306.504261164 Force two-norm initial, final = 0.308402 1.87066e-05 Force max component initial, final = 0.260892 4.96567e-06 Final line search alpha, max atom move = 1 4.96567e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45757 | 0.45757 | 0.45757 | 0.0 | 83.95 Neigh | 0.022262 | 0.022262 | 0.022262 | 0.0 | 4.08 Comm | 0.016252 | 0.016252 | 0.016252 | 0.0 | 2.98 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.10 Other | | 0.04834 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066869 -306.51374 -306.51374 -20.03198 15.535181 16.203997 -91.835118 -306.51374 0 1066900 -306.51393 -306.51393 1.3569045 1.1982543 1.202518 1.6699413 -306.51393 0 1067000 -306.51396 -306.51396 5.3716005 6.4694373 6.4013268 3.2440373 -306.51396 0 1067100 -306.51396 -306.51396 -2.4855753 -4.638168 -1.3480409 -1.4705172 -306.51396 0 1067200 -306.51396 -306.51396 -0.40095061 -0.84050961 0.26048779 -0.62283001 -306.51396 0 1067300 -306.51396 -306.51396 -0.32267755 -0.36498 -0.25150596 -0.35154667 -306.51396 0 1067400 -306.51396 -306.51396 -0.00010328042 -0.0001633878 -0.00015827444 1.1820971e-05 -306.51396 0 1067500 -306.51396 -306.51396 -1.2121415e-06 -6.8727758e-06 -1.5438556e-06 4.7802068e-06 -306.51396 0 1067600 -306.51396 -306.51396 -5.2769163e-08 -1.0668748e-06 1.4632471e-06 -5.5467979e-07 -306.51396 0 1067700 -306.51396 -306.51396 6.3852113e-08 1.2481904e-08 8.7385038e-08 9.1689398e-08 -306.51396 0 1067796 -306.51396 -306.51396 7.6178369e-10 9.9809055e-10 3.2326484e-10 9.6399568e-10 -306.51396 0 Loop time of 0.784432 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.513739585 -306.513961433 -306.513961433 Force two-norm initial, final = 0.118287 2.85413e-12 Force max component initial, final = 0.108468 1.1787e-12 Final line search alpha, max atom move = 1 1.1787e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66179 | 0.66179 | 0.66179 | 0.0 | 84.37 Neigh | 0.029946 | 0.029946 | 0.029946 | 0.0 | 3.82 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 2.99 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.06831 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1067796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067796 -306.51025 -306.51025 76.320809 98.890505 43.449101 86.62282 -306.51025 0 1067800 -306.5103 -306.5103 -4.2675497 63.980629 -122.19392 45.410639 -306.5103 0 1067900 -306.51045 -306.51045 -1.6521277 -0.73662369 -2.3127002 -1.9070591 -306.51045 0 1068000 -306.51046 -306.51046 2.7366474 3.1341547 3.7667027 1.3090846 -306.51046 0 1068100 -306.51046 -306.51046 -0.41002881 -0.47318082 -0.74005196 -0.016853652 -306.51046 0 1068200 -306.51046 -306.51046 0.0091700573 0.0010409216 0.01621423 0.01025502 -306.51046 0 1068300 -306.51046 -306.51046 0.0002889257 -0.0017631004 0.001183508 0.0014463695 -306.51046 0 1068400 -306.51046 -306.51046 2.9231205e-05 -0.00029587573 0.00027155886 0.00011201049 -306.51046 0 1068480 -306.51046 -306.51046 9.7106836e-06 6.2983055e-06 9.3880752e-06 1.344567e-05 -306.51046 0 Loop time of 0.550978 on 1 procs for 684 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.510251809 -306.510456986 -306.510456986 Force two-norm initial, final = 0.168151 2.0858e-08 Force max component initial, final = 0.116792 1.58801e-08 Final line search alpha, max atom move = 1 1.58801e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4785 | 0.4785 | 0.4785 | 0.0 | 86.85 Neigh | 0.0071979 | 0.0071979 | 0.0071979 | 0.0 | 1.31 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 2.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.11 Other | | 0.04832 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1068480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068480 -306.49071 -306.49071 163.72916 139.78356 72.864596 278.53933 -306.49071 0 1068500 -306.49199 -306.49199 21.457952 20.62419 25.927349 17.822317 -306.49199 0 1068600 -306.49229 -306.49229 -3.3529092 -3.2098773 -2.9330658 -3.9157843 -306.49229 0 1068700 -306.49231 -306.49231 1.9988227 1.328341 0.49053392 4.1775933 -306.49231 0 1068800 -306.49231 -306.49231 0.70462647 0.8618316 1.1539033 0.09814451 -306.49231 0 1068900 -306.49231 -306.49231 -0.40112037 -0.89764428 -0.13184696 -0.17386988 -306.49231 0 1069000 -306.49231 -306.49231 -0.0044791005 -0.0096025786 -0.0055221614 0.0016874384 -306.49231 0 1069063 -306.49231 -306.49231 0.00073714887 0.0015411575 0.0032703293 -0.0026000402 -306.49231 0 Loop time of 0.52599 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.490711218 -306.492309946 -306.492309946 Force two-norm initial, final = 0.393896 1.25704e-05 Force max component initial, final = 0.329008 3.86449e-06 Final line search alpha, max atom move = 1 3.86449e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43165 | 0.43165 | 0.43165 | 0.0 | 82.06 Neigh | 0.032017 | 0.032017 | 0.032017 | 0.0 | 6.09 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 3.12 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.10 Other | | 0.04529 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1069063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069063 -306.4593 -306.4593 231.47222 154.49321 101.25325 438.6702 -306.4593 0 1069100 -306.46271 -306.46271 -11.751294 -53.519133 21.027521 -2.7622692 -306.46271 0 1069200 -306.46324 -306.46324 -0.34467941 0.144347 -0.76612141 -0.41226383 -306.46324 0 1069300 -306.46326 -306.46326 1.4213116 0.61392347 3.9229504 -0.27293908 -306.46326 0 1069400 -306.46326 -306.46326 0.50835125 1.3091253 0.34354598 -0.12761754 -306.46326 0 1069500 -306.46326 -306.46326 -0.28469901 -0.40302134 -0.24625931 -0.20481638 -306.46326 0 1069600 -306.46326 -306.46326 -0.066170388 -0.064598268 -0.067097793 -0.066815101 -306.46326 0 1069700 -306.46326 -306.46326 -0.053202947 -0.073780575 -0.046493403 -0.039334863 -306.46326 0 1069800 -306.46326 -306.46326 -0.025169429 -0.031312736 -0.013328272 -0.030867278 -306.46326 0 1069900 -306.46326 -306.46326 2.7169912e-06 -0.00013836221 0.00019994783 -5.3434653e-05 -306.46326 0 1070000 -306.46326 -306.46326 5.3477883e-07 2.6178123e-06 1.3677119e-06 -2.3811876e-06 -306.46326 0 1070027 -306.46326 -306.46326 3.4877183e-09 4.1456026e-08 -4.8523831e-09 -2.6140488e-08 -306.46326 0 Loop time of 0.829133 on 1 procs for 964 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.459299541 -306.463261104 -306.463261104 Force two-norm initial, final = 0.589714 7.96802e-11 Force max component initial, final = 0.518335 4.90169e-11 Final line search alpha, max atom move = 1 4.90169e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69724 | 0.69724 | 0.69724 | 0.0 | 84.09 Neigh | 0.033141 | 0.033141 | 0.033141 | 0.0 | 4.00 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 3.05 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.10 Other | | 0.0724 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1070027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070027 -306.42384 -306.42384 269.4761 152.89122 126.01138 529.52569 -306.42384 0 1070100 -306.42963 -306.42963 10.675819 13.072057 28.384524 -9.4291224 -306.42963 0 1070200 -306.42984 -306.42984 -3.2522804 -3.8766463 -4.7965275 -1.0836674 -306.42984 0 1070300 -306.42985 -306.42985 -0.072474405 -0.31108905 0.060305543 0.033360288 -306.42985 0 1070400 -306.42986 -306.42986 -0.073576651 -0.06188035 -0.071147016 -0.087702586 -306.42986 0 1070450 -306.42986 -306.42986 0.0020977542 -0.00035474146 0.002409126 0.0042388781 -306.42986 0 Loop time of 0.430694 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 = -306.423835711 -306.429855843 -306.429855843 Force two-norm initial, final = 0.705272 2.16649e-05 Force max component initial, final = 0.626015 5.03894e-06 Final line search alpha, max atom move = 1 5.03894e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3166 | 0.3166 | 0.3166 | 0.0 | 73.51 Neigh | 0.064186 | 0.064186 | 0.064186 | 0.0 | 14.90 Comm | 0.015146 | 0.015146 | 0.015146 | 0.0 | 3.52 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.10 Other | | 0.03427 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 156 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 : 1070450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070450 -306.39103 -306.39103 274.08347 139.9266 140.78176 541.54205 -306.39103 0 1070500 -306.39756 -306.39756 -7.5062862 -7.7630752 -7.5925312 -7.1632522 -306.39756 0 1070600 -306.3978 -306.3978 -0.60437845 0.14122675 -0.41255311 -1.541809 -306.3978 0 1070700 -306.3978 -306.3978 -0.083077811 -0.10376993 -0.13297826 -0.012485235 -306.3978 0 1070800 -306.3978 -306.3978 -0.34110968 -0.27406072 -0.45210983 -0.29715849 -306.3978 0 1070900 -306.3978 -306.3978 0.31538226 0.40979684 0.45639498 0.079954951 -306.3978 0 1071000 -306.3978 -306.3978 0.25033756 0.37543786 0.082660728 0.29291409 -306.3978 0 1071100 -306.3978 -306.3978 0.17499527 0.19872972 0.25622947 0.070026603 -306.3978 0 1071200 -306.3978 -306.3978 0.012930141 -0.032537561 0.080129221 -0.0088012368 -306.3978 0 1071300 -306.3978 -306.3978 -0.0089648367 -0.0084080217 -0.0099032361 -0.0085832524 -306.3978 0 1071400 -306.3978 -306.3978 -7.6659115e-05 -0.0014617375 0.00053276184 0.00069899835 -306.3978 0 1071500 -306.3978 -306.3978 0.00092481414 -0.0041152462 0.0029910199 0.0038986687 -306.3978 0 1071600 -306.3978 -306.3978 -1.5743998e-07 5.2947653e-06 -2.3673116e-06 -3.3997736e-06 -306.3978 0 1071700 -306.3978 -306.3978 -5.0972314e-09 -6.689396e-09 -6.3943122e-09 -2.2079859e-09 -306.3978 0 1071716 -306.3978 -306.3978 1.2728492e-08 -1.9751455e-09 5.1413261e-08 -1.1252639e-08 -306.3978 0 Loop time of 1.07732 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.391032745 -306.397804129 -306.397804129 Force two-norm initial, final = 0.726151 6.26058e-11 Force max component initial, final = 0.640608 6.08526e-11 Final line search alpha, max atom move = 1 6.08526e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92886 | 0.92886 | 0.92886 | 0.0 | 86.22 Neigh | 0.017924 | 0.017924 | 0.017924 | 0.0 | 1.66 Comm | 0.032005 | 0.032005 | 0.032005 | 0.0 | 2.97 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.11 Other | | 0.09714 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 46 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 : 1071716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071716 -306.36387 -306.36387 252.75438 118.82372 141.92445 497.51498 -306.36387 0 1071800 -306.37011 -306.37011 -13.64382 -31.713629 7.4184214 -16.636254 -306.37011 0 1071900 -306.37018 -306.37018 1.4891592 1.4902406 1.1624794 1.8147575 -306.37018 0 1072000 -306.37018 -306.37018 -0.32531212 -0.28736604 -0.24515508 -0.44341524 -306.37018 0 1072100 -306.37018 -306.37018 0.40421002 0.40005326 0.32034827 0.49222852 -306.37018 0 1072200 -306.37018 -306.37018 0.19248817 0.11536518 0.25931307 0.20278625 -306.37018 0 1072300 -306.37018 -306.37018 0.016070075 0.0084194309 0.020785962 0.019004832 -306.37018 0 1072400 -306.37018 -306.37018 0.0025616161 0.007619428 -0.00016965566 0.00023507604 -306.37018 0 1072500 -306.37018 -306.37018 -5.2350666e-05 -5.9495303e-05 -0.00011264834 1.5091646e-05 -306.37018 0 1072600 -306.37018 -306.37018 -1.8522008e-06 -9.7109466e-05 -7.6065448e-05 0.00016761831 -306.37018 0 1072700 -306.37018 -306.37018 9.3765105e-08 -4.4739314e-06 3.401512e-07 4.4150755e-06 -306.37018 0 1072800 -306.37018 -306.37018 -2.3264881e-07 -5.0660465e-07 4.4795866e-08 -2.3613766e-07 -306.37018 0 1072880 -306.37018 -306.37018 3.796252e-09 4.0476854e-09 4.3387869e-09 3.0022837e-09 -306.37018 0 Loop time of 0.982989 on 1 procs for 1164 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.363868453 -306.370179308 -306.370179308 Force two-norm initial, final = 0.676708 8.10491e-12 Force max component initial, final = 0.588878 5.1379e-12 Final line search alpha, max atom move = 1 5.1379e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82922 | 0.82922 | 0.82922 | 0.0 | 84.36 Neigh | 0.037229 | 0.037229 | 0.037229 | 0.0 | 3.79 Comm | 0.029752 | 0.029752 | 0.029752 | 0.0 | 3.03 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.10 Other | | 0.08558 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1072880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072880 -306.34257 -306.34257 219.51606 94.5273 130.86907 433.1518 -306.34257 0 1072900 -306.34746 -306.34746 -7.8972169 -10.520305 -10.663774 -2.507572 -306.34746 0 1073000 -306.34786 -306.34786 -0.66368075 -1.1856287 1.1194651 -1.9248786 -306.34786 0 1073100 -306.34788 -306.34788 -0.20781547 -0.11311528 -0.28145341 -0.22887772 -306.34788 0 1073200 -306.34788 -306.34788 0.086045688 -0.084514073 0.37452625 -0.031875116 -306.34788 0 1073300 -306.34788 -306.34788 0.0086993289 0.0026957337 0.012974207 0.010428046 -306.34788 0 1073385 -306.34788 -306.34788 -4.8775956e-05 -0.00096452003 -0.0019125705 0.0027307627 -306.34788 0 Loop time of 0.464828 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.342569755 -306.347877043 -306.347877043 Force two-norm initial, final = 0.59792 4.18122e-06 Force max component initial, final = 0.512967 3.23394e-06 Final line search alpha, max atom move = 1 3.23394e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36958 | 0.36958 | 0.36958 | 0.0 | 79.51 Neigh | 0.041395 | 0.041395 | 0.041395 | 0.0 | 8.91 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.18 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.09 Other | | 0.03853 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1073385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073385 -306.32648 -306.32648 189.28121 79.589381 110.81549 377.43874 -306.32648 0 1073400 -306.33025 -306.33025 35.546421 63.269817 22.490891 20.878554 -306.33025 0 1073500 -306.33075 -306.33075 -0.067241626 0.24624708 -0.11069741 -0.33727455 -306.33075 0 1073600 -306.33075 -306.33075 -0.58979693 0.17823514 -1.2367894 -0.7108365 -306.33075 0 1073700 -306.33075 -306.33075 -0.56587662 -0.69021711 -0.41388664 -0.5935261 -306.33075 0 1073800 -306.33075 -306.33075 -0.0036093353 -0.05011534 -0.0031762001 0.042463534 -306.33075 0 1073900 -306.33075 -306.33075 0.0041446363 0.0040376626 0.0042117638 0.0041844824 -306.33075 0 1073916 -306.33075 -306.33075 0.0013755362 0.01033099 0.012375233 -0.018579615 -306.33075 0 Loop time of 0.459365 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 = -306.326479146 -306.33075057 -306.33075057 Force two-norm initial, final = 0.524967 2.92224e-05 Force max component initial, final = 0.447188 2.20136e-05 Final line search alpha, max atom move = 1 2.20136e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38514 | 0.38514 | 0.38514 | 0.0 | 83.84 Neigh | 0.020144 | 0.020144 | 0.020144 | 0.0 | 4.39 Comm | 0.013711 | 0.013711 | 0.013711 | 0.0 | 2.98 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.03977 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1073916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073916 -306.31478 -306.31478 175.33238 94.553295 85.010612 346.43323 -306.31478 0 1074000 -306.31811 -306.31811 -32.21461 -48.543848 -52.979808 4.8798257 -306.31811 0 1074100 -306.31821 -306.31821 -0.047644011 -0.15010538 -0.17045063 0.17762398 -306.31821 0 1074200 -306.31821 -306.31821 1.296403 1.7000557 1.2802159 0.9089374 -306.31821 0 1074300 -306.31821 -306.31821 -0.084022853 -0.12684247 -0.034828105 -0.090397982 -306.31821 0 1074400 -306.31821 -306.31821 -0.0049799958 -0.0051669865 -0.0041121237 -0.0056608774 -306.31821 0 1074500 -306.31821 -306.31821 -1.0194222e-05 -6.8608731e-06 -1.6745247e-05 -6.9765463e-06 -306.31821 0 1074600 -306.31821 -306.31821 -1.3391986e-06 1.9788466e-06 -1.0904913e-05 4.9084703e-06 -306.31821 0 1074700 -306.31821 -306.31821 1.5560821e-08 8.0534159e-08 -9.6478766e-08 6.262707e-08 -306.31821 0 1074783 -306.31821 -306.31821 2.8108101e-09 1.9880509e-09 2.2565511e-09 4.1878283e-09 -306.31821 0 Loop time of 0.730639 on 1 procs for 867 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.314777903 -306.318213548 -306.318213548 Force two-norm initial, final = 0.481746 8.1672e-12 Force max component initial, final = 0.41061 4.96379e-12 Final line search alpha, max atom move = 1 4.96379e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60663 | 0.60663 | 0.60663 | 0.0 | 83.03 Neigh | 0.039671 | 0.039671 | 0.039671 | 0.0 | 5.43 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 3.01 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.11 Other | | 0.06142 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074783 -306.32261 -306.32261 -52.328444 -36.563572 18.926765 -139.34853 -306.32261 0 1074800 -306.32277 -306.32277 -3.1681832 -1.9467588 -3.9029588 -3.6548321 -306.32277 0 1074900 -306.32282 -306.32282 1.0320115 0.38603014 0.6214715 2.0885327 -306.32282 0 1075000 -306.32282 -306.32282 -0.39235931 -0.33348874 -0.45073961 -0.39284957 -306.32282 0 1075100 -306.32282 -306.32282 0.0027639238 0.0026628837 0.0028199035 0.0028089841 -306.32282 0 1075200 -306.32282 -306.32282 -8.4978206e-08 5.6505809e-07 8.2391823e-07 -1.6439109e-06 -306.32282 0 1075299 -306.32282 -306.32282 -1.802859e-09 -2.0104574e-09 -2.5882932e-09 -8.0982638e-10 -306.32282 0 Loop time of 0.406343 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 = -306.322605814 -306.322817225 -306.322817225 Force two-norm initial, final = 0.176156 5.33089e-12 Force max component initial, final = 0.16522 3.0683e-12 Final line search alpha, max atom move = 1 3.0683e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35329 | 0.35329 | 0.35329 | 0.0 | 86.94 Neigh | 0.005872 | 0.005872 | 0.005872 | 0.0 | 1.45 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 2.84 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.10 Other | | 0.03512 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1075299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075299 -306.31027 -306.31027 164.03945 117.90022 40.352807 333.86531 -306.31027 0 1075300 -306.31033 -306.31033 -112.33554 -139.58878 -180.83094 -16.58689 -306.31033 0 1075400 -306.31298 -306.31298 8.1384022 18.628542 7.0585639 -1.2718992 -306.31298 0 1075500 -306.313 -306.313 0.18307538 0.45712262 0.029672218 0.062431317 -306.313 0 1075600 -306.313 -306.313 0.076956404 -0.027757927 0.13409281 0.12453432 -306.313 0 1075700 -306.313 -306.313 0.00021629193 0.044799081 -0.01584567 -0.028304535 -306.313 0 1075800 -306.313 -306.313 0.0029280995 0.0032298314 0.0016047155 0.0039497517 -306.313 0 1075821 -306.313 -306.313 -4.3337719e-05 -0.00011613703 -1.6538352e-05 2.6622205e-06 -306.313 0 Loop time of 0.441611 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.310266735 -306.31299755 -306.31299755 Force two-norm initial, final = 0.4587 1.80867e-07 Force max component initial, final = 0.39581 1.3772e-07 Final line search alpha, max atom move = 1 1.3772e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36627 | 0.36627 | 0.36627 | 0.0 | 82.94 Neigh | 0.024332 | 0.024332 | 0.024332 | 0.0 | 5.51 Comm | 0.013682 | 0.013682 | 0.013682 | 0.0 | 3.10 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.03675 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075821 -306.30403 -306.30403 157.23869 137.85907 14.255779 319.60122 -306.30403 0 1075900 -306.30611 -306.30611 0.83403623 5.5717957 -2.768101 -0.30158609 -306.30611 0 1076000 -306.30614 -306.30614 -0.031635968 -0.0054186828 -0.12009675 0.030607527 -306.30614 0 1076100 -306.30614 -306.30614 0.051874209 0.054985426 0.067461498 0.033175702 -306.30614 0 1076200 -306.30614 -306.30614 -4.1359456e-07 0.0012744561 -0.00071493568 -0.00056076116 -306.30614 0 1076300 -306.30614 -306.30614 6.8212162e-07 4.4210117e-08 1.6939388e-06 3.0821598e-07 -306.30614 0 1076400 -306.30614 -306.30614 1.3164439e-08 2.3614109e-08 -3.4061864e-09 1.9285393e-08 -306.30614 0 1076450 -306.30614 -306.30614 -8.9938983e-09 -5.3486361e-09 -1.4105097e-08 -7.5279623e-09 -306.30614 0 Loop time of 0.521615 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304034926 -306.306141248 -306.306141248 Force two-norm initial, final = 0.440935 2.01208e-11 Force max component initial, final = 0.379019 1.67338e-11 Final line search alpha, max atom move = 1 1.67338e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.447 | 0.447 | 0.447 | 0.0 | 85.69 Neigh | 0.012829 | 0.012829 | 0.012829 | 0.0 | 2.46 Comm | 0.015586 | 0.015586 | 0.015586 | 0.0 | 2.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.11 Other | | 0.04551 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 27 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 : 1076450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076450 -306.29987 -306.29987 138.57474 136.14323 -9.2383367 288.81934 -306.29987 0 1076500 -306.30128 -306.30128 14.943402 10.582164 19.938621 14.30942 -306.30128 0 1076600 -306.30135 -306.30135 -0.12477814 0.028940449 0.42724164 -0.8305165 -306.30135 0 1076700 -306.30135 -306.30135 -0.0017485297 -0.04512133 -0.04837557 0.08825131 -306.30135 0 1076800 -306.30135 -306.30135 -0.0021088521 0.019856522 -0.0025694391 -0.023613639 -306.30135 0 1076900 -306.30135 -306.30135 -1.5462287e-06 -2.8143916e-06 -1.3540646e-06 -4.7022992e-07 -306.30135 0 1077000 -306.30135 -306.30135 -8.6101459e-07 -9.9895069e-07 -6.9200592e-07 -8.9208715e-07 -306.30135 0 1077100 -306.30135 -306.30135 1.7073702e-09 2.009389e-09 2.0825971e-08 -1.771325e-08 -306.30135 0 1077127 -306.30135 -306.30135 -8.0837885e-09 -1.1005796e-08 -1.5243306e-08 1.997737e-09 -306.30135 0 Loop time of 0.601596 on 1 procs for 677 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299868159 -306.301349421 -306.301349421 Force two-norm initial, final = 0.399596 2.31025e-11 Force max component initial, final = 0.342615 1.80892e-11 Final line search alpha, max atom move = 1 1.80892e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51929 | 0.51929 | 0.51929 | 0.0 | 86.32 Neigh | 0.0089095 | 0.0089095 | 0.0089095 | 0.0 | 1.48 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 2.94 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.11 Other | | 0.05496 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1077127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077127 -306.29687 -306.29687 110.12313 115.90175 -26.101638 240.56929 -306.29687 0 1077200 -306.29776 -306.29776 -4.5145206 3.0335386 -12.641126 -3.9359741 -306.29776 0 1077300 -306.29779 -306.29779 0.24518752 -0.13737631 2.2115374 -1.3385985 -306.29779 0 1077400 -306.29779 -306.29779 0.096609035 0.094510324 0.10203689 0.093279893 -306.29779 0 1077500 -306.29779 -306.29779 -0.20607015 -0.24581127 -0.1763124 -0.19608678 -306.29779 0 1077600 -306.29779 -306.29779 -5.0471836e-05 -0.00010953672 -5.4235171e-05 1.2356387e-05 -306.29779 0 1077700 -306.29779 -306.29779 -1.0448913e-05 -1.2613265e-05 -1.0656386e-05 -8.0770883e-06 -306.29779 0 1077800 -306.29779 -306.29779 -1.7689181e-07 1.6452636e-08 -6.4076621e-08 -4.8305144e-07 -306.29779 0 1077891 -306.29779 -306.29779 -2.5062175e-08 -7.1137973e-08 7.9858165e-09 -1.2034368e-08 -306.29779 0 Loop time of 0.636816 on 1 procs for 764 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 = -306.296869381 -306.297788637 -306.297788637 Force two-norm initial, final = 0.333189 1.13074e-10 Force max component initial, final = 0.28545 8.44166e-11 Final line search alpha, max atom move = 1 8.44166e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54654 | 0.54654 | 0.54654 | 0.0 | 85.82 Neigh | 0.016475 | 0.016475 | 0.016475 | 0.0 | 2.59 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.11 Other | | 0.05507 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1077891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077891 -306.29457 -306.29457 79.11604 88.305238 -34.586614 183.6295 -306.29457 0 1077900 -306.2949 -306.2949 -11.757786 -46.568905 27.745156 -16.449607 -306.2949 0 1078000 -306.29505 -306.29505 0.62722946 0.37120491 0.91337453 0.59710894 -306.29505 0 1078100 -306.29506 -306.29506 0.013688682 0.046839499 0.0027169556 -0.0084904073 -306.29506 0 1078200 -306.29506 -306.29506 0.0097736692 0.042442059 -0.017667664 0.0045466125 -306.29506 0 1078300 -306.29506 -306.29506 -1.5200371e-06 -0.00039990299 -1.0121845e-05 0.00040546472 -306.29506 0 1078400 -306.29506 -306.29506 -2.0687659e-08 1.7723464e-06 2.1749881e-06 -4.0093974e-06 -306.29506 0 1078500 -306.29506 -306.29506 9.1555717e-09 -9.0882579e-09 2.0797751e-08 1.5757223e-08 -306.29506 0 1078578 -306.29506 -306.29506 -8.0114394e-09 9.2767655e-09 -7.8440561e-10 -3.2526678e-08 -306.29506 0 Loop time of 0.59517 on 1 procs for 687 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294569294 -306.295055544 -306.295055544 Force two-norm initial, final = 0.255068 4.03503e-11 Force max component initial, final = 0.217931 3.86018e-11 Final line search alpha, max atom move = 1 3.86018e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51223 | 0.51223 | 0.51223 | 0.0 | 86.06 Neigh | 0.011904 | 0.011904 | 0.011904 | 0.0 | 2.00 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 2.91 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.10 Other | | 0.05296 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1078578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078578 -306.2931 -306.2931 52.308762 66.202736 -35.411414 126.13497 -306.2931 0 1078600 -306.29328 -306.29328 4.2846691 2.861337 8.0401052 1.9525651 -306.29328 0 1078700 -306.2933 -306.2933 -0.25492946 -0.18584457 -0.31234239 -0.26660141 -306.2933 0 1078800 -306.2933 -306.2933 0.00086069204 -0.003188991 -0.00031233418 0.0060834013 -306.2933 0 1078900 -306.2933 -306.2933 -0.00090853086 -0.00086460278 -0.00099239308 -0.00086859672 -306.2933 0 1079000 -306.2933 -306.2933 3.9681971e-06 3.2465793e-06 3.3477608e-06 5.3102512e-06 -306.2933 0 1079100 -306.2933 -306.2933 1.3602217e-09 4.3457881e-09 -5.1600669e-10 2.5088367e-10 -306.2933 0 1079147 -306.2933 -306.2933 5.8377198e-09 4.3969936e-09 6.1725334e-09 6.9436324e-09 -306.2933 0 Loop time of 0.484919 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293101685 -306.293302744 -306.293302744 Force two-norm initial, final = 0.179472 1.27825e-11 Force max component initial, final = 0.149718 8.24168e-12 Final line search alpha, max atom move = 1 8.24168e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41668 | 0.41668 | 0.41668 | 0.0 | 85.93 Neigh | 0.011187 | 0.011187 | 0.011187 | 0.0 | 2.31 Comm | 0.014321 | 0.014321 | 0.014321 | 0.0 | 2.95 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.04205 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1079147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079147 -306.2926 -306.2926 27.786674 50.055709 -32.199401 65.503715 -306.2926 0 1079200 -306.29264 -306.29264 0.44044282 -1.7153947 3.5292251 -0.49250187 -306.29264 0 1079300 -306.29264 -306.29264 -0.036192405 -0.023133375 -0.033732115 -0.051711727 -306.29264 0 1079400 -306.29264 -306.29264 -0.044448206 -0.05102749 -0.042704351 -0.039612778 -306.29264 0 1079500 -306.29264 -306.29264 5.3224965e-06 0.0011639436 -0.00043397617 -0.00071399991 -306.29264 0 1079587 -306.29264 -306.29264 2.5068325e-07 1.0271936e-05 7.2660404e-06 -1.6785927e-05 -306.29264 0 Loop time of 0.371182 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292595762 -306.292640408 -306.292640408 Force two-norm initial, final = 0.106566 2.50178e-08 Force max component initial, final = 0.0777577 1.99259e-08 Final line search alpha, max atom move = 1 1.99259e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31812 | 0.31812 | 0.31812 | 0.0 | 85.70 Neigh | 0.0097673 | 0.0097673 | 0.0097673 | 0.0 | 2.63 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 2.95 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.10 Other | | 0.03193 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1079587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079587 -306.29296 -306.29296 1.2075828 32.321326 -27.320924 -1.3776536 -306.29296 0 1079600 -306.29297 -306.29297 0.88205796 -0.45263653 0.23415613 2.8646543 -306.29297 0 1079700 -306.29297 -306.29297 0.89012174 0.85476109 0.29583542 1.5197687 -306.29297 0 1079800 -306.29297 -306.29297 -0.03306659 -0.25661174 0.35080177 -0.19338981 -306.29297 0 1079900 -306.29297 -306.29297 -0.016777979 -0.0010342042 0.09046113 -0.13976086 -306.29297 0 1080000 -306.29297 -306.29297 -0.018753966 -0.020910296 -0.019539642 -0.015811962 -306.29297 0 1080100 -306.29297 -306.29297 8.2514126e-07 2.0589067e-06 3.0322881e-06 -2.6157711e-06 -306.29297 0 1080200 -306.29297 -306.29297 3.5391136e-07 5.0310582e-07 4.5148621e-07 1.0714206e-07 -306.29297 0 1080201 -306.29297 -306.29297 3.5030795e-08 3.1989148e-08 -3.7035013e-08 1.1013825e-07 -306.29297 0 Loop time of 0.484218 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292961377 -306.292974012 -306.292974012 Force two-norm initial, final = 0.0517219 2.19376e-10 Force max component initial, final = 0.0383696 1.30748e-10 Final line search alpha, max atom move = 1 1.30748e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42713 | 0.42713 | 0.42713 | 0.0 | 88.21 Neigh | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.30 Comm | 0.013737 | 0.013737 | 0.013737 | 0.0 | 2.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.11 Other | | 0.04122 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 1080201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080201 -306.29427 -306.29427 -31.08062 6.6883457 -22.953271 -76.976936 -306.29427 0 1080300 -306.29439 -306.29439 0.5296685 0.47788971 0.53147636 0.57963942 -306.29439 0 1080400 -306.29439 -306.29439 -0.34390597 -0.73378333 -0.19161435 -0.10632022 -306.29439 0 1080500 -306.29439 -306.29439 -0.076073266 0.13531265 -0.15788343 -0.20564902 -306.29439 0 1080600 -306.29439 -306.29439 0.18599262 0.22480806 0.16118592 0.17198386 -306.29439 0 1080700 -306.29439 -306.29439 -0.00028846353 0.00033405218 0.0010953249 -0.0022947676 -306.29439 0 1080800 -306.29439 -306.29439 -2.4009923e-05 -2.3142106e-05 -3.1693743e-05 -1.7193919e-05 -306.29439 0 1080893 -306.29439 -306.29439 5.6542998e-06 5.3375274e-06 5.5233726e-06 6.1019995e-06 -306.29439 0 Loop time of 0.566528 on 1 procs for 692 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294268926 -306.294394381 -306.294394381 Force two-norm initial, final = 0.102499 1.16556e-08 Force max component initial, final = 0.0913813 7.24389e-09 Final line search alpha, max atom move = 1 7.24389e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49441 | 0.49441 | 0.49441 | 0.0 | 87.27 Neigh | 0.0064466 | 0.0064466 | 0.0064466 | 0.0 | 1.14 Comm | 0.015864 | 0.015864 | 0.015864 | 0.0 | 2.80 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.04911 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080893 -306.29647 -306.29647 -72.321215 -32.885716 -21.347301 -162.73063 -306.29647 0 1080900 -306.29675 -306.29675 0.36500808 3.4035148 3.3724595 -5.6809501 -306.29675 0 1081000 -306.2969 -306.2969 -0.20236155 0.31513523 -1.7290016 0.80678171 -306.2969 0 1081100 -306.2969 -306.2969 -0.24221331 -0.13122425 -0.33100955 -0.26440613 -306.2969 0 1081200 -306.2969 -306.2969 -0.13547095 -0.15628133 -0.29408706 0.043955552 -306.2969 0 1081300 -306.2969 -306.2969 0.0075513547 -0.12502604 0.20462019 -0.05694008 -306.2969 0 1081400 -306.2969 -306.2969 0.0025740567 0.0024693901 0.002882205 0.0023705751 -306.2969 0 1081500 -306.2969 -306.2969 -6.7943964e-07 2.3065218e-05 1.6733086e-05 -4.1836624e-05 -306.2969 0 1081600 -306.2969 -306.2969 -1.8590471e-07 -2.1093897e-07 -1.8583744e-07 -1.6093771e-07 -306.2969 0 1081699 -306.2969 -306.2969 -6.7815638e-08 5.8604315e-08 -6.8135699e-08 -1.9391553e-07 -306.2969 0 Loop time of 0.70523 on 1 procs for 806 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296470013 -306.296899598 -306.296899598 Force two-norm initial, final = 0.208706 2.54657e-10 Force max component initial, final = 0.193169 2.30191e-10 Final line search alpha, max atom move = 1 2.30191e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60431 | 0.60431 | 0.60431 | 0.0 | 85.69 Neigh | 0.01683 | 0.01683 | 0.01683 | 0.0 | 2.39 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 2.94 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.10 Other | | 0.06247 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1081699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081699 -306.2996 -306.2996 -121.48483 -81.419777 -25.420048 -257.61465 -306.2996 0 1081700 -306.29963 -306.29963 57.058661 82.157693 116.30788 -27.28959 -306.29963 0 1081800 -306.30057 -306.30057 -5.7742964 -0.24622088 -11.373428 -5.7032404 -306.30057 0 1081900 -306.30057 -306.30057 -3.3642154 -1.1668144 -3.6573579 -5.2684739 -306.30057 0 1082000 -306.30057 -306.30057 -2.909324 -4.1459877 -4.0116825 -0.57030189 -306.30057 0 1082100 -306.30058 -306.30058 -0.12989513 -0.34938634 0.0060646622 -0.046363704 -306.30058 0 1082200 -306.30058 -306.30058 0.04591199 0.056433648 0.049902749 0.031399572 -306.30058 0 1082300 -306.30058 -306.30058 -0.0046050766 -0.0030831215 -0.0050694124 -0.0056626958 -306.30058 0 1082400 -306.30058 -306.30058 0.00013891107 0.00034453355 -2.1395005e-05 9.3594654e-05 -306.30058 0 1082492 -306.30058 -306.30058 2.4008405e-07 3.529119e-07 5.1110143e-07 -1.4376119e-07 -306.30058 0 Loop time of 0.648626 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299595884 -306.300582091 -306.300582091 Force two-norm initial, final = 0.335065 7.60882e-10 Force max component initial, final = 0.305759 6.06445e-10 Final line search alpha, max atom move = 1 6.06445e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5576 | 0.5576 | 0.5576 | 0.0 | 85.97 Neigh | 0.017025 | 0.017025 | 0.017025 | 0.0 | 2.62 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 2.92 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.10 Other | | 0.05424 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 1082492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082492 -306.30457 -306.30457 -172.95007 -127.00877 -36.100196 -355.74126 -306.30457 0 1082500 -306.3057 -306.3057 25.180445 -7.9577024 -3.8312032 87.33024 -306.3057 0 1082600 -306.30634 -306.30634 34.767274 24.713613 46.144921 33.44329 -306.30634 0 1082700 -306.3064 -306.3064 0.023572892 0.27673159 -0.2081025 0.002089588 -306.3064 0 1082800 -306.3064 -306.3064 0.46144927 0.25737295 0.58242837 0.54454649 -306.3064 0 1082900 -306.3064 -306.3064 0.0035053586 0.0957817 0.02417228 -0.1094379 -306.3064 0 1083000 -306.3064 -306.3064 0.028731771 0.079064092 0.030302103 -0.023170882 -306.3064 0 1083100 -306.3064 -306.3064 0.06392326 0.128974 0.06982768 -0.0070318975 -306.3064 0 1083200 -306.3064 -306.3064 0.018955555 0.017374939 0.017651913 0.021839813 -306.3064 0 1083300 -306.3064 -306.3064 0.00071287234 0.00060771724 0.00082795081 0.00070294897 -306.3064 0 1083400 -306.3064 -306.3064 3.6525764e-07 3.0435541e-06 -1.3128215e-06 -6.3495962e-07 -306.3064 0 1083493 -306.3064 -306.3064 -1.9924436e-08 -2.7368601e-07 2.4465916e-07 -3.0746451e-08 -306.3064 0 Loop time of 0.875916 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304571801 -306.30640001 -306.30640001 Force two-norm initial, final = 0.466469 4.39804e-10 Force max component initial, final = 0.422128 3.24674e-10 Final line search alpha, max atom move = 1 3.24674e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74732 | 0.74732 | 0.74732 | 0.0 | 85.32 Neigh | 0.025996 | 0.025996 | 0.025996 | 0.0 | 2.97 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 2.96 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.11 Other | | 0.07556 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1083493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083493 -306.31336 -306.31336 -218.47367 -157.5653 -51.494013 -446.3617 -306.31336 0 1083500 -306.31513 -306.31513 -0.65900417 10.045171 12.589045 -24.611228 -306.31513 0 1083600 -306.31624 -306.31624 -4.2460893 -8.0318809 -7.0403504 2.3339634 -306.31624 0 1083700 -306.31627 -306.31627 -0.065456378 0.064488467 -0.29849544 0.037637838 -306.31627 0 1083800 -306.31627 -306.31627 0.034193455 0.0081124789 0.039701783 0.054766102 -306.31627 0 1083900 -306.31627 -306.31627 0.026533848 0.0030382999 0.018252267 0.058310978 -306.31627 0 1083977 -306.31627 -306.31627 -9.8101126e-05 0.0001636554 -0.00025887876 -0.00019908001 -306.31627 0 Loop time of 0.460234 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313363834 -306.316271429 -306.316271429 Force two-norm initial, final = 0.584815 1.61748e-06 Force max component initial, final = 0.529486 3.27594e-07 Final line search alpha, max atom move = 1 3.27594e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36973 | 0.36973 | 0.36973 | 0.0 | 80.34 Neigh | 0.037844 | 0.037844 | 0.037844 | 0.0 | 8.22 Comm | 0.014593 | 0.014593 | 0.014593 | 0.0 | 3.17 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.03756 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1083977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083977 -306.32863 -306.32863 -254.43738 -165.81805 -70.235534 -527.25856 -306.32863 0 1084000 -306.33224 -306.33224 -50.149553 -20.220341 -87.049592 -43.178724 -306.33224 0 1084100 -306.33278 -306.33278 -3.0784724 0.25817148 -6.9874247 -2.506164 -306.33278 0 1084200 -306.3328 -306.3328 0.29961508 1.8435579 -0.74338553 -0.20132707 -306.3328 0 1084300 -306.3328 -306.3328 0.17896498 0.26741955 0.21756136 0.051914033 -306.3328 0 1084400 -306.3328 -306.3328 0.0055673116 0.0046539542 0.0062657805 0.0057822001 -306.3328 0 1084404 -306.3328 -306.3328 0.0086208074 0.0086874355 0.008187098 0.0089878887 -306.3328 0 Loop time of 0.417001 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.328632454 -306.332802207 -306.332802207 Force two-norm initial, final = 0.684985 1.79437e-05 Force max component initial, final = 0.625189 1.0658e-05 Final line search alpha, max atom move = 1 1.0658e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32657 | 0.32657 | 0.32657 | 0.0 | 78.31 Neigh | 0.043029 | 0.043029 | 0.043029 | 0.0 | 10.32 Comm | 0.013412 | 0.013412 | 0.013412 | 0.0 | 3.22 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.03353 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1084404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084404 -306.35337 -306.35337 -283.04168 -154.48589 -91.678884 -602.96027 -306.35337 0 1084500 -306.35887 -306.35887 -5.9004557 -8.9449832 2.0327029 -10.789087 -306.35887 0 1084600 -306.35894 -306.35894 0.51509796 -0.2033869 0.81858977 0.93009102 -306.35894 0 1084700 -306.35894 -306.35894 0.42850223 -0.1261638 1.2080805 0.20359001 -306.35894 0 1084800 -306.35894 -306.35894 -0.0013712997 0.07872476 -0.053829217 -0.029009443 -306.35894 0 1084900 -306.35894 -306.35894 -2.5779083e-05 -0.00016210464 8.3599312e-05 1.1680814e-06 -306.35894 0 1084913 -306.35894 -306.35894 0.00019128728 0.00036425578 0.00027992296 -7.0316896e-05 -306.35894 0 Loop time of 0.464437 on 1 procs for 509 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 = -306.353368409 -306.358943086 -306.358943086 Force two-norm initial, final = 0.774496 5.62952e-07 Force max component initial, final = 0.714603 4.31472e-07 Final line search alpha, max atom move = 1 4.31472e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.365 | 0.365 | 0.365 | 0.0 | 78.59 Neigh | 0.048649 | 0.048649 | 0.048649 | 0.0 | 10.47 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 3.15 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.09 Other | | 0.03569 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 128 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 : 1084913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084913 -306.39019 -306.39019 -305.25129 -138.40581 -110.78403 -666.56402 -306.39019 0 1085000 -306.39696 -306.39696 28.958652 19.986905 43.271903 23.617149 -306.39696 0 1085100 -306.39707 -306.39707 0.49927209 0.56209833 0.58892978 0.34678817 -306.39707 0 1085200 -306.39707 -306.39707 -0.88137676 -0.75185425 -1.0602664 -0.83200963 -306.39707 0 1085300 -306.39707 -306.39707 0.0035131852 0.0052992857 0.00048186047 0.0047584093 -306.39707 0 1085400 -306.39707 -306.39707 6.1353341e-06 -2.6451697e-06 -5.344889e-06 2.6396061e-05 -306.39707 0 1085500 -306.39707 -306.39707 9.4893354e-07 4.1720748e-06 -4.6176167e-06 3.2923426e-06 -306.39707 0 1085600 -306.39707 -306.39707 -7.4111626e-10 -7.3748119e-10 -1.7466903e-10 -1.3111986e-09 -306.39707 0 1085692 -306.39707 -306.39707 -1.1985273e-09 6.9017646e-10 -2.9157633e-09 -1.369995e-09 -306.39707 0 Loop time of 0.706635 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.390185695 -306.397074691 -306.397074691 Force two-norm initial, final = 0.850217 5.84547e-12 Force max component initial, final = 0.789556 3.45143e-12 Final line search alpha, max atom move = 1 3.45143e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58266 | 0.58266 | 0.58266 | 0.0 | 82.46 Neigh | 0.043074 | 0.043074 | 0.043074 | 0.0 | 6.10 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 3.00 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.0589 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 104 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 : 1085692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085692 -306.43974 -306.43974 -320.34694 -132.60136 -122.84918 -705.59028 -306.43974 0 1085700 -306.44471 -306.44471 51.391552 -6.3634609 -0.70474176 161.24286 -306.44471 0 1085800 -306.44743 -306.44743 -6.5082288 -4.6690698 -10.030175 -4.8254419 -306.44743 0 1085900 -306.4475 -306.4475 0.37627345 0.2268347 0.8394906 0.062495048 -306.4475 0 1086000 -306.4475 -306.4475 -0.76561105 -0.76408698 -0.90541062 -0.62733555 -306.4475 0 1086100 -306.4475 -306.4475 -0.25318311 -0.3133651 -0.27621184 -0.16997239 -306.4475 0 1086200 -306.4475 -306.4475 -0.036430544 -0.056858198 -0.011683515 -0.040749917 -306.4475 0 1086300 -306.4475 -306.4475 -0.0058285296 -0.018030509 0.010208338 -0.0096634173 -306.4475 0 1086400 -306.4475 -306.4475 -0.0055440706 0.013827079 -0.031890432 0.0014311407 -306.4475 0 1086496 -306.4475 -306.4475 4.7686149e-05 4.3649299e-05 5.6459016e-05 4.2950131e-05 -306.4475 0 Loop time of 0.714574 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.439740122 -306.447497008 -306.447497008 Force two-norm initial, final = 0.899173 1.80695e-07 Force max component initial, final = 0.83531 6.67946e-08 Final line search alpha, max atom move = 1 6.67946e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60003 | 0.60003 | 0.60003 | 0.0 | 83.97 Neigh | 0.032894 | 0.032894 | 0.032894 | 0.0 | 4.60 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 2.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.05992 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 82 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 : 1086496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086496 -306.49978 -306.49978 -322.87446 -126.47322 -129.47085 -712.67932 -306.49978 0 1086500 -306.50215 -306.50215 -675.97069 -1045.8468 -1053.7631 71.697776 -306.50215 0 1086600 -306.50756 -306.50756 -1.9465677 -10.024153 6.8327031 -2.6482536 -306.50756 0 1086700 -306.50764 -306.50764 0.53862276 0.54198473 0.52167319 0.55221036 -306.50764 0 1086800 -306.50764 -306.50764 -0.80672937 -0.6453754 -1.0615571 -0.71325558 -306.50764 0 1086900 -306.50764 -306.50764 -0.0015114394 0.01043454 -0.0027521815 -0.012216677 -306.50764 0 1087000 -306.50764 -306.50764 0.00025388957 0.00014029318 -0.00012030475 0.00074168028 -306.50764 0 1087100 -306.50764 -306.50764 8.4452615e-07 1.9527842e-06 9.2922265e-08 4.8787197e-07 -306.50764 0 1087200 -306.50764 -306.50764 1.463598e-07 5.7131508e-07 4.1989345e-08 -1.7422502e-07 -306.50764 0 1087300 -306.50764 -306.50764 -2.9704915e-08 -2.135028e-08 -3.2163987e-08 -3.5600477e-08 -306.50764 0 1087400 -306.50764 -306.50764 -3.0799428e-09 -2.7691508e-10 -3.8522378e-09 -5.1106753e-09 -306.50764 0 1087405 -306.50764 -306.50764 2.6898345e-08 2.5582448e-08 2.7598535e-08 2.7514053e-08 -306.50764 0 Loop time of 0.826452 on 1 procs for 909 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499782958 -306.507643369 -306.507643369 Force two-norm initial, final = 0.908697 5.57246e-11 Force max component initial, final = 0.843232 3.26342e-11 Final line search alpha, max atom move = 1 3.26342e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69223 | 0.69223 | 0.69223 | 0.0 | 83.76 Neigh | 0.038597 | 0.038597 | 0.038597 | 0.0 | 4.67 Comm | 0.024267 | 0.024267 | 0.024267 | 0.0 | 2.94 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.10 Other | | 0.07032 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087405 -306.56509 -306.56509 -309.37519 -117.7092 -131.46932 -678.94706 -306.56509 0 1087500 -306.57199 -306.57199 -28.375491 -41.223249 -17.471989 -26.431235 -306.57199 0 1087600 -306.57206 -306.57206 -0.63544208 -0.46563089 -0.62001754 -0.82067781 -306.57206 0 1087700 -306.57207 -306.57207 1.6748719 1.8682435 1.4827481 1.6736239 -306.57207 0 1087800 -306.57207 -306.57207 0.85711945 0.91741594 0.87239275 0.78154965 -306.57207 0 1087900 -306.57207 -306.57207 -0.033937332 -0.046048813 -0.03892537 -0.016837814 -306.57207 0 1088000 -306.57207 -306.57207 -0.023240946 -0.025410418 -0.034501778 -0.0098106406 -306.57207 0 1088100 -306.57207 -306.57207 -0.0031415038 -0.0074399846 -0.0091713616 0.0071868347 -306.57207 0 1088200 -306.57207 -306.57207 -1.6618509e-06 -5.3527159e-06 -1.0093137e-05 1.04603e-05 -306.57207 0 1088300 -306.57207 -306.57207 3.861675e-09 5.4907158e-09 3.2752128e-09 2.8190966e-09 -306.57207 0 1088330 -306.57207 -306.57207 -3.0288817e-09 -5.9795745e-09 -6.7170279e-09 3.6099574e-09 -306.57207 0 Loop time of 0.845626 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.565092235 -306.572066483 -306.572066483 Force two-norm initial, final = 0.867111 1.30337e-11 Force max component initial, final = 0.802902 7.93907e-12 Final line search alpha, max atom move = 1 7.93907e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7143 | 0.7143 | 0.7143 | 0.0 | 84.47 Neigh | 0.031725 | 0.031725 | 0.031725 | 0.0 | 3.75 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 3.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.07327 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088330 -306.62775 -306.62775 -278.53271 -110.93108 -128.96666 -595.70039 -306.62775 0 1088400 -306.63272 -306.63272 41.220928 28.85733 22.923691 71.881764 -306.63272 0 1088500 -306.63291 -306.63291 -0.98805051 -2.4720348 -0.069835525 -0.42228117 -306.63291 0 1088600 -306.63292 -306.63292 -0.66218804 -1.1920504 -1.4463033 0.65178956 -306.63292 0 1088700 -306.63292 -306.63292 -0.10922714 -0.40230766 -0.072291167 0.14691741 -306.63292 0 1088800 -306.63292 -306.63292 -0.12183387 -0.12066401 -0.10091089 -0.14392669 -306.63292 0 1088900 -306.63292 -306.63292 -0.028297264 -0.011912165 0.0076267622 -0.080606388 -306.63292 0 1089000 -306.63292 -306.63292 -0.046099796 -0.10108072 -0.010864243 -0.026354429 -306.63292 0 1089100 -306.63292 -306.63292 0.0015832288 0.012392271 -0.0021581591 -0.005484426 -306.63292 0 1089200 -306.63292 -306.63292 0.0011916512 0.00191741 -0.00088719987 0.0025447435 -306.63292 0 1089203 -306.63292 -306.63292 9.7485282e-05 -0.00054123145 0.00010095161 0.00073273569 -306.63292 0 Loop time of 0.782121 on 1 procs for 873 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.627749562 -306.632919166 -306.632919166 Force two-norm initial, final = 0.765044 1.239e-06 Force max component initial, final = 0.704132 8.66303e-07 Final line search alpha, max atom move = 1 8.66303e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65374 | 0.65374 | 0.65374 | 0.0 | 83.59 Neigh | 0.038914 | 0.038914 | 0.038914 | 0.0 | 4.98 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 2.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.11 Other | | 0.06535 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1089203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089203 -306.67859 -306.67859 -230.57532 -108.15329 -121.96798 -461.6047 -306.67859 0 1089300 -306.68151 -306.68151 -2.0849166 -1.5456216 -2.6699061 -2.039222 -306.68151 0 1089400 -306.68154 -306.68154 -0.81957154 -0.88229036 -0.45851945 -1.1179048 -306.68154 0 1089500 -306.68154 -306.68154 -0.95582565 -0.91011957 -0.93876428 -1.0185931 -306.68154 0 1089600 -306.68154 -306.68154 0.0024804425 0.018143448 -0.082779356 0.072077235 -306.68154 0 1089700 -306.68154 -306.68154 0.25840545 0.26441834 0.23768684 0.27311117 -306.68154 0 1089800 -306.68154 -306.68154 0.00020653844 0.00025074531 0.0003408839 2.7986094e-05 -306.68154 0 1089900 -306.68154 -306.68154 9.2964474e-07 6.587365e-05 -3.5270047e-05 -2.7814669e-05 -306.68154 0 1090000 -306.68154 -306.68154 3.2836857e-07 4.066857e-07 2.8771325e-07 2.9070675e-07 -306.68154 0 1090072 -306.68154 -306.68154 1.7542454e-09 9.1864876e-10 1.1918236e-09 3.152264e-09 -306.68154 0 Loop time of 0.779292 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.67859001 -306.681543604 -306.681543604 Force two-norm initial, final = 0.602908 6.72836e-12 Force max component initial, final = 0.545418 3.72519e-12 Final line search alpha, max atom move = 1 3.72519e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65916 | 0.65916 | 0.65916 | 0.0 | 84.59 Neigh | 0.029037 | 0.029037 | 0.029037 | 0.0 | 3.73 Comm | 0.02286 | 0.02286 | 0.02286 | 0.0 | 2.93 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.10 Other | | 0.06728 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1090072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090072 -306.70991 -306.70991 -165.8279 -103.33597 -107.45669 -286.69104 -306.70991 0 1090100 -306.71086 -306.71086 14.796178 16.603749 20.362379 7.4224067 -306.71086 0 1090200 -306.71097 -306.71097 3.1202156 3.235151 6.7569975 -0.63150189 -306.71097 0 1090300 -306.71097 -306.71097 1.66897 1.6082619 0.1854519 3.2131962 -306.71097 0 1090400 -306.71098 -306.71098 1.6930581 1.1839021 3.5594427 0.33582954 -306.71098 0 1090500 -306.71099 -306.71099 0.46123087 0.48921971 0.43690589 0.457567 -306.71099 0 1090600 -306.71099 -306.71099 -0.013743268 -0.051877971 -0.02251719 0.033165356 -306.71099 0 1090662 -306.71099 -306.71099 -0.0027445992 -0.0084723304 0.0036235175 -0.0033849846 -306.71099 0 Loop time of 0.521157 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.709913745 -306.710989627 -306.710989627 Force two-norm initial, final = 0.395398 3.35346e-05 Force max component initial, final = 0.338645 1.00052e-05 Final line search alpha, max atom move = 1 1.00052e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.435 | 0.435 | 0.435 | 0.0 | 83.47 Neigh | 0.02674 | 0.02674 | 0.02674 | 0.0 | 5.13 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 2.96 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04339 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1090662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090662 -306.71823 -306.71823 -87.651202 -85.545773 -85.110466 -92.297366 -306.71823 0 1090700 -306.71834 -306.71834 -0.75654502 0.75275936 -8.1340308 5.1116364 -306.71834 0 1090800 -306.71835 -306.71835 0.4920985 0.52961223 0.26041712 0.68626615 -306.71835 0 1090900 -306.71835 -306.71835 0.11988416 0.036051937 0.11823392 0.20536662 -306.71835 0 1091000 -306.71835 -306.71835 0.1267724 0.10498752 0.11671147 0.15861821 -306.71835 0 1091100 -306.71835 -306.71835 0.022532984 0.0029507191 0.019249852 0.045398382 -306.71835 0 1091200 -306.71835 -306.71835 0.00036051349 0.0034108596 0.002047597 -0.0043769161 -306.71835 0 1091300 -306.71835 -306.71835 1.1320424e-05 6.9452517e-06 9.1954229e-06 1.7820597e-05 -306.71835 0 1091400 -306.71835 -306.71835 -1.5251624e-06 -1.5131379e-06 -1.584e-06 -1.4783493e-06 -306.71835 0 1091500 -306.71835 -306.71835 2.7445308e-08 1.8711346e-08 8.2316266e-09 5.5392951e-08 -306.71835 0 1091537 -306.71835 -306.71835 -3.8941652e-09 -7.531253e-09 -1.5372385e-08 1.1221142e-08 -306.71835 0 Loop time of 0.752082 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.718225697 -306.718348792 -306.718348792 Force two-norm initial, final = 0.18252 2.57158e-11 Force max component initial, final = 0.109001 1.8153e-11 Final line search alpha, max atom move = 1 1.8153e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65747 | 0.65747 | 0.65747 | 0.0 | 87.42 Neigh | 0.0056987 | 0.0056987 | 0.0056987 | 0.0 | 0.76 Comm | 0.021136 | 0.021136 | 0.021136 | 0.0 | 2.81 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.10 Other | | 0.06686 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1091537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091537 -306.7052 -306.7052 7.5494313 -24.716246 -56.308646 103.67319 -306.7052 0 1091600 -306.70541 -306.70541 4.9530973 11.949954 5.0797591 -2.1704217 -306.70541 0 1091700 -306.70541 -306.70541 -0.82437928 -0.21868034 0.48593494 -2.7403924 -306.70541 0 1091800 -306.70542 -306.70542 -0.31049821 -1.3326561 1.4271252 -1.0259637 -306.70542 0 1091900 -306.70542 -306.70542 -1.0212627 -1.1492207 -1.2010416 -0.71352588 -306.70542 0 1092000 -306.70542 -306.70542 -0.011449105 -0.09002703 0.01917468 0.036505034 -306.70542 0 1092046 -306.70542 -306.70542 0.050933506 0.04639418 0.059498255 0.046908082 -306.70542 0 Loop time of 0.437829 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.705198775 -306.705416258 -306.705416258 Force two-norm initial, final = 0.150639 0.000106859 Force max component initial, final = 0.122422 7.02659e-05 Final line search alpha, max atom move = 1 7.02659e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37548 | 0.37548 | 0.37548 | 0.0 | 85.76 Neigh | 0.01211 | 0.01211 | 0.01211 | 0.0 | 2.77 Comm | 0.012395 | 0.012395 | 0.012395 | 0.0 | 2.83 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.10 Other | | 0.0373 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1092046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092046 -306.67617 -306.67617 113.84121 91.383193 -25.170815 275.31126 -306.67617 0 1092100 -306.67714 -306.67714 -5.4022494 -0.62276984 -10.864449 -4.7195297 -306.67714 0 1092200 -306.67721 -306.67721 0.72756267 0.70075501 0.18306438 1.2988686 -306.67721 0 1092300 -306.67721 -306.67721 -0.094543005 -0.43447882 -0.067060564 0.21791037 -306.67721 0 1092400 -306.67721 -306.67721 0.00067412329 0.00094874804 0.00060555486 0.00046806698 -306.67721 0 1092500 -306.67721 -306.67721 8.7925208e-06 -2.6821722e-05 1.6233999e-05 3.6965285e-05 -306.67721 0 1092600 -306.67721 -306.67721 3.8359084e-06 3.4456279e-06 4.1398217e-06 3.9222756e-06 -306.67721 0 1092700 -306.67721 -306.67721 -3.770383e-09 -3.303365e-09 -9.8171561e-09 1.8093719e-09 -306.67721 0 1092800 -306.67721 -306.67721 -5.3232881e-09 -8.7598203e-09 -6.6993545e-09 -5.1068938e-10 -306.67721 0 1092859 -306.67721 -306.67721 4.4996199e-10 3.9713398e-09 -7.4207743e-10 -1.8793764e-09 -306.67721 0 Loop time of 0.703195 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 = -306.676170092 -306.677210006 -306.677210006 Force two-norm initial, final = 0.359868 7.94736e-12 Force max component initial, final = 0.325103 4.69005e-12 Final line search alpha, max atom move = 1 4.69005e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60325 | 0.60325 | 0.60325 | 0.0 | 85.79 Neigh | 0.018998 | 0.018998 | 0.018998 | 0.0 | 2.70 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 2.82 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.10 Other | | 0.06031 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1092859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092859 -306.63775 -306.63775 205.60672 222.39815 -0.076658581 394.49868 -306.63775 0 1092900 -306.6396 -306.6396 -9.3813187 -10.340806 2.7558989 -20.559049 -306.6396 0 1093000 -306.63974 -306.63974 -1.6311182 0.41807044 -2.4874515 -2.8239735 -306.63974 0 1093100 -306.63974 -306.63974 0.79897331 0.19918903 0.39180927 1.8059216 -306.63974 0 1093200 -306.63974 -306.63974 0.36050028 -0.36690454 0.77405195 0.67435342 -306.63974 0 1093300 -306.63974 -306.63974 0.023688481 0.068998867 0.053569488 -0.051502911 -306.63974 0 1093400 -306.63974 -306.63974 -0.27362023 -0.25414416 -0.33550552 -0.231211 -306.63974 0 1093500 -306.63974 -306.63974 -0.09694443 -0.10904581 -0.089017943 -0.09276954 -306.63974 0 1093586 -306.63974 -306.63974 0.0085861328 0.0075254947 0.0096635062 0.0085693976 -306.63974 0 Loop time of 0.635486 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.637754325 -306.639739163 -306.639739163 Force two-norm initial, final = 0.554132 1.77661e-05 Force max component initial, final = 0.465912 1.14186e-05 Final line search alpha, max atom move = 1 1.14186e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53946 | 0.53946 | 0.53946 | 0.0 | 84.89 Neigh | 0.022747 | 0.022747 | 0.022747 | 0.0 | 3.58 Comm | 0.018837 | 0.018837 | 0.018837 | 0.0 | 2.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.10 Other | | 0.05367 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1093586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093586 -306.59573 -306.59573 261.86442 315.74535 15.038624 454.8093 -306.59573 0 1093600 -306.59779 -306.59779 -179.95392 -253.13025 -84.580881 -202.15064 -306.59779 0 1093700 -306.59826 -306.59826 -0.42493893 -3.6825747 -0.21195375 2.6197117 -306.59826 0 1093800 -306.59827 -306.59827 0.50000192 0.38331264 0.50084186 0.61585126 -306.59827 0 1093900 -306.59827 -306.59827 0.20959948 -0.32252077 0.42836308 0.52295613 -306.59827 0 1094000 -306.59827 -306.59827 0.25235461 0.89459343 -0.13063603 -0.0068935641 -306.59827 0 1094100 -306.59827 -306.59827 0.0083544251 0.01282679 0.0064781412 0.0057583443 -306.59827 0 1094200 -306.59827 -306.59827 -0.0018125715 -0.0034334873 0.0027465492 -0.0047507763 -306.59827 0 1094242 -306.59827 -306.59827 -3.7095121e-05 0.00027386676 -0.00018880814 -0.00019634399 -306.59827 0 Loop time of 0.584387 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 = -306.59573158 -306.598267472 -306.598267472 Force two-norm initial, final = 0.67369 4.6928e-07 Force max component initial, final = 0.537277 3.23548e-07 Final line search alpha, max atom move = 1 3.23548e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49279 | 0.49279 | 0.49279 | 0.0 | 84.33 Neigh | 0.023809 | 0.023809 | 0.023809 | 0.0 | 4.07 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 2.98 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.11 Other | | 0.04967 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1094242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094242 -306.55436 -306.55436 283.45688 355.43015 26.030849 468.90964 -306.55436 0 1094300 -306.55686 -306.55686 -52.737794 -40.0674 -45.588291 -72.557691 -306.55686 0 1094400 -306.55692 -306.55692 1.3224249 0.67745883 2.0141139 1.2757019 -306.55692 0 1094500 -306.55692 -306.55692 2.3081623 1.766101 1.7571839 3.401202 -306.55692 0 1094600 -306.55692 -306.55692 -0.00076976244 -0.00081548206 -0.0020469479 0.00055314266 -306.55692 0 1094700 -306.55692 -306.55692 8.5450052e-05 -0.00011655192 -8.3810815e-05 0.0004567129 -306.55692 0 1094800 -306.55692 -306.55692 0.00038161433 0.00045438976 0.00043142725 0.00025902597 -306.55692 0 1094900 -306.55692 -306.55692 7.9520422e-06 1.3726814e-05 2.4144898e-05 -1.4015586e-05 -306.55692 0 1094993 -306.55692 -306.55692 -1.006139e-07 -1.2854469e-07 -1.1614363e-07 -5.7153389e-08 -306.55692 0 Loop time of 0.694454 on 1 procs for 751 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.554356741 -306.556919579 -306.556919579 Force two-norm initial, final = 0.71317 3.2816e-10 Force max component initial, final = 0.554118 1.51913e-10 Final line search alpha, max atom move = 1 1.51913e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57422 | 0.57422 | 0.57422 | 0.0 | 82.69 Neigh | 0.039371 | 0.039371 | 0.039371 | 0.0 | 5.67 Comm | 0.0214 | 0.0214 | 0.0214 | 0.0 | 3.08 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.0587 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1094993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094993 -306.51659 -306.51659 274.44313 341.82624 31.555981 449.94718 -306.51659 0 1095000 -306.51794 -306.51794 2.1192686 22.159765 -48.138429 32.33647 -306.51794 0 1095100 -306.51876 -306.51876 -0.84836291 -2.5504568 0.37446124 -0.36909312 -306.51876 0 1095200 -306.51877 -306.51877 0.55216699 0.88902385 -0.44751484 1.214992 -306.51877 0 1095300 -306.51877 -306.51877 0.46808543 -0.20082758 1.0521145 0.55296935 -306.51877 0 1095400 -306.51877 -306.51877 0.017844235 -0.0083574712 0.023821514 0.038068662 -306.51877 0 1095500 -306.51877 -306.51877 -0.00061931279 0.0026449113 -0.0013646807 -0.003138169 -306.51877 0 1095540 -306.51877 -306.51877 0.032840441 0.028265298 0.035226998 0.035029025 -306.51877 0 Loop time of 0.518638 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 = -306.516585778 -306.518766372 -306.518766372 Force two-norm initial, final = 0.682532 6.80395e-05 Force max component initial, final = 0.531908 4.16712e-05 Final line search alpha, max atom move = 1 4.16712e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4317 | 0.4317 | 0.4317 | 0.0 | 83.24 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 5.26 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 2.91 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.10 Other | | 0.04391 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1095540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095540 -306.4844 -306.4844 241.72096 283.41237 30.144401 411.60611 -306.4844 0 1095600 -306.48593 -306.48593 -10.82542 -10.91235 -4.0622597 -17.50165 -306.48593 0 1095700 -306.48601 -306.48601 1.2484642 2.2473071 -0.043273809 1.5413594 -306.48601 0 1095800 -306.48601 -306.48601 0.29666477 0.15551757 0.17724338 0.55723337 -306.48601 0 1095900 -306.48601 -306.48601 0.11501379 0.06851509 1.5830912 -1.3065649 -306.48601 0 1096000 -306.48601 -306.48601 0.0036163324 0.10907096 -0.0047580777 -0.093463888 -306.48601 0 1096100 -306.48601 -306.48601 8.7552353e-05 6.3984938e-05 0.00034019335 -0.00014152123 -306.48601 0 1096200 -306.48601 -306.48601 -2.8736491e-07 1.3638729e-05 -1.8040709e-05 3.5398846e-06 -306.48601 0 1096300 -306.48601 -306.48601 1.5845649e-09 -2.9787387e-08 -4.1803386e-08 7.6344468e-08 -306.48601 0 1096398 -306.48601 -306.48601 4.6918713e-09 6.1527827e-09 3.0403e-09 4.8825314e-09 -306.48601 0 Loop time of 0.804623 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 = -306.484404091 -306.486010993 -306.486010993 Force two-norm initial, final = 0.601223 1.14804e-11 Force max component initial, final = 0.486766 7.27711e-12 Final line search alpha, max atom move = 1 7.27711e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6723 | 0.6723 | 0.6723 | 0.0 | 83.55 Neigh | 0.040077 | 0.040077 | 0.040077 | 0.0 | 4.98 Comm | 0.023317 | 0.023317 | 0.023317 | 0.0 | 2.90 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.06798 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1096398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096398 -306.45911 -306.45911 189.86487 187.92384 24.364654 357.30612 -306.45911 0 1096400 -306.4592 -306.4592 -20.61061 -18.282444 -11.62586 -31.923526 -306.4592 0 1096500 -306.46009 -306.46009 -2.0367007 5.7831836 -4.5677764 -7.3255092 -306.46009 0 1096600 -306.46011 -306.46011 0.37986332 0.7325198 0.086595489 0.32047468 -306.46011 0 1096700 -306.46011 -306.46011 -0.10584603 -0.49562494 -0.30891082 0.48699767 -306.46011 0 1096800 -306.46011 -306.46011 0.04310093 0.042340822 0.066061224 0.020900746 -306.46011 0 1096900 -306.46011 -306.46011 -0.0028631947 0.01056527 -0.01671745 -0.0024374038 -306.46011 0 1097000 -306.46011 -306.46011 -0.00032633163 -0.00072762097 -1.1321629e-05 -0.0002400523 -306.46011 0 1097100 -306.46011 -306.46011 -0.00075938926 -0.00084893876 -0.00069892265 -0.00073030637 -306.46011 0 1097200 -306.46011 -306.46011 1.2948332e-05 1.5493399e-05 1.1144275e-05 1.2207321e-05 -306.46011 0 1097300 -306.46011 -306.46011 -1.7076738e-09 -2.228816e-09 -2.6024876e-09 -2.9171794e-10 -306.46011 0 1097355 -306.46011 -306.46011 -2.2310354e-09 -4.2515002e-09 -3.7740269e-09 1.332421e-09 -306.46011 0 Loop time of 0.820848 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.459106124 -306.460110235 -306.460110235 Force two-norm initial, final = 0.483451 8.07356e-12 Force max component initial, final = 0.4227 5.03044e-12 Final line search alpha, max atom move = 1 5.03044e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7096 | 0.7096 | 0.7096 | 0.0 | 86.45 Neigh | 0.017775 | 0.017775 | 0.017775 | 0.0 | 2.17 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 2.75 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.10 Other | | 0.06989 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1097355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097355 -306.44114 -306.44114 115.88645 56.486435 17.430157 273.74275 -306.44114 0 1097400 -306.44156 -306.44156 1.0617664 -0.8145953 1.5133608 2.4865337 -306.44156 0 1097500 -306.44161 -306.44161 0.039988852 0.11272242 -0.066164328 0.073408466 -306.44161 0 1097600 -306.44161 -306.44161 -0.095670713 -0.05513185 -0.12419792 -0.10768237 -306.44161 0 1097700 -306.44161 -306.44161 -0.0047702695 -0.004907535 -0.0037819368 -0.0056213366 -306.44161 0 1097767 -306.44161 -306.44161 -1.2378954e-07 -3.9867718e-06 3.9705016e-06 -3.5509846e-07 -306.44161 0 Loop time of 0.390131 on 1 procs for 412 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 = -306.441142183 -306.441606162 -306.441606162 Force two-norm initial, final = 0.333328 1.13305e-08 Force max component initial, final = 0.323939 4.71883e-09 Final line search alpha, max atom move = 1 4.71883e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31978 | 0.31978 | 0.31978 | 0.0 | 81.97 Neigh | 0.025739 | 0.025739 | 0.025739 | 0.0 | 6.60 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 3.01 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.10 Other | | 0.03243 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1097767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097767 -306.43001 -306.43001 25.331435 -95.92888 10.479891 161.44329 -306.43001 0 1097800 -306.43015 -306.43015 -0.7069458 0.19149892 -0.39725866 -1.9150777 -306.43015 0 1097900 -306.43019 -306.43019 0.81312193 0.76021227 1.3815468 0.29760673 -306.43019 0 1098000 -306.43019 -306.43019 0.31160566 0.20145062 0.01269464 0.72067172 -306.43019 0 1098100 -306.43019 -306.43019 0.22307233 0.21583044 0.46037195 -0.0069853863 -306.43019 0 1098200 -306.43019 -306.43019 -0.72352275 -0.77690828 -0.88611889 -0.50754109 -306.43019 0 1098300 -306.43019 -306.43019 -0.10347162 -0.20003711 0.086167141 -0.1965449 -306.43019 0 1098400 -306.43019 -306.43019 -0.03326834 -0.06857916 0.074999235 -0.1062251 -306.43019 0 1098500 -306.43019 -306.43019 -0.031619498 -0.03141385 -0.032194806 -0.031249838 -306.43019 0 1098588 -306.43019 -306.43019 0.00035386018 0.00025389585 0.0047547023 -0.0039470176 -306.43019 0 Loop time of 0.727413 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.430008551 -306.430187716 -306.430187716 Force two-norm initial, final = 0.224929 7.46607e-06 Force max component initial, final = 0.191084 5.62796e-06 Final line search alpha, max atom move = 1 5.62796e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62501 | 0.62501 | 0.62501 | 0.0 | 85.92 Neigh | 0.018513 | 0.018513 | 0.018513 | 0.0 | 2.55 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 2.80 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.10 Other | | 0.06268 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1098588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098588 -306.42507 -306.42507 -64.318624 -236.66122 4.4703226 39.235022 -306.42507 0 1098600 -306.42536 -306.42536 -2.6092651 0.38536098 -5.4903663 -2.72279 -306.42536 0 1098700 -306.42538 -306.42538 0.39811705 0.4873116 0.26291216 0.4441274 -306.42538 0 1098800 -306.42538 -306.42538 -0.0072564268 0.00015782729 -0.034689537 0.01276243 -306.42538 0 1098900 -306.42538 -306.42538 -0.0083986439 -0.014449156 -0.010122451 -0.00062432478 -306.42538 0 1099000 -306.42538 -306.42538 -2.738887e-05 -2.7782214e-05 -2.533513e-05 -2.9049265e-05 -306.42538 0 1099067 -306.42538 -306.42538 4.9612806e-09 -5.6925184e-08 7.3896838e-09 6.4419342e-08 -306.42538 0 Loop time of 0.419184 on 1 procs for 479 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.425068292 -306.425377696 -306.425377696 Force two-norm initial, final = 0.290577 1.73994e-10 Force max component initial, final = 0.280125 7.62326e-11 Final line search alpha, max atom move = 1 7.62326e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36661 | 0.36661 | 0.36661 | 0.0 | 87.46 Neigh | 0.0034833 | 0.0034833 | 0.0034833 | 0.0 | 0.83 Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 2.75 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.10 Other | | 0.03706 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1099067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099067 -306.42625 -306.42625 -137.44097 -335.47271 0.70639131 -77.556601 -306.42625 0 1099100 -306.42702 -306.42702 -18.506323 -19.488502 -19.036057 -16.994411 -306.42702 0 1099200 -306.42706 -306.42706 0.99113801 1.1261302 1.9269053 -0.079621443 -306.42706 0 1099300 -306.42707 -306.42707 2.9627588 4.1105617 1.8847749 2.8929398 -306.42707 0 1099400 -306.42707 -306.42707 -0.069984938 -0.17489993 -0.31566393 0.28060905 -306.42707 0 1099500 -306.42707 -306.42707 -0.0088209434 -0.059808506 0.012624616 0.020721059 -306.42707 0 1099600 -306.42707 -306.42707 -3.6652993e-06 7.5862572e-06 1.1502275e-05 -3.008443e-05 -306.42707 0 1099700 -306.42707 -306.42707 5.3958623e-05 6.018846e-05 3.6069325e-05 6.5618083e-05 -306.42707 0 1099800 -306.42707 -306.42707 -3.7364136e-09 5.7090839e-07 -7.6654845e-07 1.8443082e-07 -306.42707 0 1099871 -306.42707 -306.42707 1.6493276e-08 4.2026361e-08 1.8883862e-08 -1.1430393e-08 -306.42707 0 Loop time of 0.703714 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 = -306.426247532 -306.427068601 -306.427068601 Force two-norm initial, final = 0.417523 6.30944e-11 Force max component initial, final = 0.39704 4.97471e-11 Final line search alpha, max atom move = 1 4.97471e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60701 | 0.60701 | 0.60701 | 0.0 | 86.26 Neigh | 0.014735 | 0.014735 | 0.014735 | 0.0 | 2.09 Comm | 0.019781 | 0.019781 | 0.019781 | 0.0 | 2.81 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Other | | 0.06134 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1099871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099871 -306.43383 -306.43383 -183.10745 -372.96626 1.687252 -178.04334 -306.43383 0 1099900 -306.43521 -306.43521 -10.069496 33.030547 -64.77063 1.5315956 -306.43521 0 1100000 -306.43533 -306.43533 -2.6771961 -7.431681 -16.200425 15.600517 -306.43533 0 1100100 -306.43534 -306.43534 0.45389492 0.51925802 0.52464885 0.3177779 -306.43534 0 1100200 -306.43534 -306.43534 0.21741284 0.5275331 0.64666885 -0.52196344 -306.43534 0 1100300 -306.43534 -306.43534 -0.0022987404 -0.0023682347 -0.010239568 0.0057115815 -306.43534 0 1100400 -306.43534 -306.43534 0.019535876 0.039313336 0.0076651596 0.011629131 -306.43534 0 1100500 -306.43534 -306.43534 -0.0013322097 -0.0022761269 0.0017631487 -0.003483651 -306.43534 0 1100600 -306.43534 -306.43534 -1.1935021e-06 -6.6166704e-07 -6.4922359e-07 -2.2696156e-06 -306.43534 0 1100700 -306.43534 -306.43534 -1.0415015e-07 -9.5919163e-08 -6.7787716e-08 -1.4874358e-07 -306.43534 0 1100766 -306.43534 -306.43534 -9.1115233e-09 -1.0103554e-08 -4.2662597e-09 -1.2964757e-08 -306.43534 0 Loop time of 0.768098 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 = -306.433833064 -306.435341877 -306.435341877 Force two-norm initial, final = 0.501801 2.17658e-11 Force max component initial, final = 0.441302 1.5338e-11 Final line search alpha, max atom move = 1 1.5338e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66715 | 0.66715 | 0.66715 | 0.0 | 86.86 Neigh | 0.011209 | 0.011209 | 0.011209 | 0.0 | 1.46 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 2.79 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.06735 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1100766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100766 -306.44775 -306.44775 -194.0765 -340.71384 6.4741486 -247.98982 -306.44775 0 1100800 -306.44947 -306.44947 -1.2644766 6.5569872 -13.008039 2.6576221 -306.44947 0 1100900 -306.44977 -306.44977 -0.78641762 -0.30484825 -0.92374519 -1.1306594 -306.44977 0 1101000 -306.44977 -306.44977 -1.3122318 -1.415097 -1.480961 -1.0406373 -306.44977 0 1101100 -306.44977 -306.44977 -0.20034032 0.08258487 -0.43715029 -0.24645554 -306.44977 0 1101200 -306.44977 -306.44977 0.00854054 0.0077549851 0.013042882 0.0048237531 -306.44977 0 1101300 -306.44977 -306.44977 0.0029042455 0.00039022184 0.0073953639 0.00092715093 -306.44977 0 1101400 -306.44977 -306.44977 0.00023386816 0.0002319814 0.0002986754 0.00017094768 -306.44977 0 1101500 -306.44977 -306.44977 2.7573539e-07 1.45941e-06 -1.622613e-06 9.9040911e-07 -306.44977 0 1101583 -306.44977 -306.44977 -4.7353414e-08 -9.4215143e-08 -6.8492615e-09 -4.0995839e-08 -306.44977 0 Loop time of 0.700197 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.447749592 -306.449773868 -306.449773868 Force two-norm initial, final = 0.513367 1.40101e-10 Force max component initial, final = 0.402991 1.11427e-10 Final line search alpha, max atom move = 1 1.11427e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59921 | 0.59921 | 0.59921 | 0.0 | 85.58 Neigh | 0.017474 | 0.017474 | 0.017474 | 0.0 | 2.50 Comm | 0.020826 | 0.020826 | 0.020826 | 0.0 | 2.97 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.06182 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1101583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101583 -306.46647 -306.46647 -167.42171 -245.55724 13.167843 -269.87574 -306.46647 0 1101600 -306.46796 -306.46796 -19.286917 -11.197582 -30.805766 -15.857402 -306.46796 0 1101700 -306.46844 -306.46844 2.9551007 3.9328023 3.8290142 1.1034856 -306.46844 0 1101800 -306.46845 -306.46845 -0.66709635 -0.779238 -0.57467435 -0.64737669 -306.46845 0 1101900 -306.46845 -306.46845 -1.7521777 -1.8624529 -1.9233852 -1.4706949 -306.46845 0 1102000 -306.46845 -306.46845 -0.70717669 -0.77761484 -0.97626563 -0.3676496 -306.46845 0 1102100 -306.46845 -306.46845 -0.1684275 0.050079602 -0.21639703 -0.33896509 -306.46845 0 1102200 -306.46845 -306.46845 -0.28649971 -0.39284259 -0.15730822 -0.30934831 -306.46845 0 1102300 -306.46845 -306.46845 -0.046749015 -0.021146756 0.00035672857 -0.11945702 -306.46845 0 1102400 -306.46845 -306.46845 -0.00067074777 2.7734629e-05 -0.0011296386 -0.00091033931 -306.46845 0 1102500 -306.46845 -306.46845 -1.1699382e-05 -0.00034362336 -0.0003246144 0.00063313961 -306.46845 0 1102600 -306.46845 -306.46845 2.5341211e-07 1.1114058e-06 -1.6544408e-07 -1.8572541e-07 -306.46845 0 1102700 -306.46845 -306.46845 -9.2331181e-09 5.156344e-09 -7.2475932e-08 3.9620234e-08 -306.46845 0 1102800 -306.46845 -306.46845 -1.0848559e-10 1.7370632e-09 -3.0582768e-08 2.8520248e-08 -306.46845 0 1102900 -306.46845 -306.46845 5.2092291e-09 8.2110238e-09 6.6526224e-09 7.6404102e-10 -306.46845 0 1102973 -306.46845 -306.46845 -7.8248629e-09 -3.7681969e-09 -1.2908391e-08 -6.7980004e-09 -306.46845 0 Loop time of 1.21316 on 1 procs for 1390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.466474148 -306.468450563 -306.468450563 Force two-norm initial, final = 0.447271 1.97877e-11 Force max component initial, final = 0.319069 1.52507e-11 Final line search alpha, max atom move = 1 1.52507e-11 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 85.07 Neigh | 0.036391 | 0.036391 | 0.036391 | 0.0 | 3.00 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 2.94 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.10 Other | | 0.1076 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102973 -306.48592 -306.48592 -104.67944 -112.89083 25.958777 -227.10626 -306.48592 0 1103000 -306.48697 -306.48697 -7.775035 -3.2151723 -18.393228 -1.7167049 -306.48697 0 1103100 -306.48715 -306.48715 12.474013 3.7412275 15.335403 18.345408 -306.48715 0 1103200 -306.48717 -306.48717 -1.0443422 -0.98439746 -1.5762144 -0.57241477 -306.48717 0 1103300 -306.48717 -306.48717 -0.83437295 -0.74534521 -1.3453677 -0.41240589 -306.48717 0 1103400 -306.48717 -306.48717 -0.18990733 -0.26221292 -0.076151408 -0.23135764 -306.48717 0 1103500 -306.48717 -306.48717 0.008168543 0.087302988 -0.025959844 -0.036837515 -306.48717 0 1103600 -306.48717 -306.48717 0.0013292382 0.0013628545 0.0012268784 0.0013979815 -306.48717 0 1103700 -306.48717 -306.48717 -1.007389e-06 5.7572586e-05 -2.9997779e-05 -3.0596974e-05 -306.48717 0 1103800 -306.48717 -306.48717 3.1644871e-08 5.9803387e-08 -1.3294161e-08 4.8425387e-08 -306.48717 0 1103867 -306.48717 -306.48717 6.6612087e-09 6.9022299e-09 6.8652538e-09 6.2161424e-09 -306.48717 0 Loop time of 0.774308 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.485921217 -306.487167181 -306.487167181 Force two-norm initial, final = 0.315007 1.45532e-11 Force max component initial, final = 0.268396 8.15517e-12 Final line search alpha, max atom move = 1 8.15517e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65781 | 0.65781 | 0.65781 | 0.0 | 84.95 Neigh | 0.024166 | 0.024166 | 0.024166 | 0.0 | 3.12 Comm | 0.022617 | 0.022617 | 0.022617 | 0.0 | 2.92 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.10 Other | | 0.06879 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1103867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103867 -306.49945 -306.49945 -18.967822 13.282771 46.252103 -116.43834 -306.49945 0 1103900 -306.49973 -306.49973 -0.43009156 0.71660316 0.29532469 -2.3022025 -306.49973 0 1104000 -306.49978 -306.49978 -1.5175031 -2.1523919 -3.0186667 0.61854938 -306.49978 0 1104100 -306.49978 -306.49978 -0.7051499 -0.53359501 -1.4909581 -0.090896602 -306.49978 0 1104200 -306.49978 -306.49978 -0.31970382 -0.51804291 -0.40204504 -0.039023503 -306.49978 0 1104300 -306.49978 -306.49978 0.15159482 0.04918684 0.064853495 0.34074413 -306.49978 0 1104400 -306.49978 -306.49978 0.34288885 0.66584476 0.19571665 0.16710513 -306.49978 0 1104500 -306.49978 -306.49978 0.21008127 0.29763604 -0.034452587 0.36706035 -306.49978 0 1104600 -306.49978 -306.49978 -0.021445595 0.020237836 0.019586385 -0.10416101 -306.49978 0 1104700 -306.49978 -306.49978 -0.010823863 -0.014984348 -0.010718737 -0.0067685027 -306.49978 0 1104800 -306.49978 -306.49978 4.5413343e-05 -4.2468567e-05 -0.00028782234 0.00046653093 -306.49978 0 1104900 -306.49978 -306.49978 2.050564e-06 2.6722692e-05 2.4882941e-06 -2.3059294e-05 -306.49978 0 1105000 -306.49978 -306.49978 9.6914214e-10 -7.4708398e-10 1.042669e-09 2.6118413e-09 -306.49978 0 1105100 -306.49978 -306.49978 -5.4521465e-10 -2.2597318e-09 2.2771938e-10 3.9636853e-10 -306.49978 0 1105110 -306.49978 -306.49978 4.5671568e-09 5.052446e-09 1.0878634e-09 7.5611609e-09 -306.49978 0 Loop time of 1.02393 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499453339 -306.499784739 -306.499784739 Force two-norm initial, final = 0.156124 1.18059e-11 Force max component initial, final = 0.137569 8.93485e-12 Final line search alpha, max atom move = 1 8.93485e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8807 | 0.8807 | 0.8807 | 0.0 | 86.01 Neigh | 0.021434 | 0.021434 | 0.021434 | 0.0 | 2.09 Comm | 0.02972 | 0.02972 | 0.02972 | 0.0 | 2.90 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.10 Other | | 0.09078 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1105110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105110 -306.5006 -306.5006 68.730037 94.191302 67.866569 44.132239 -306.5006 0 1105200 -306.50069 -306.50069 2.8569286 3.9064282 3.5841019 1.0802556 -306.50069 0 1105300 -306.50069 -306.50069 1.731798 0.74495431 2.5793444 1.8710952 -306.50069 0 1105400 -306.50069 -306.50069 1.274059 0.47551985 0.84096664 2.5056905 -306.50069 0 1105500 -306.5007 -306.5007 0.084871552 0.72249768 0.081180426 -0.54906345 -306.5007 0 1105600 -306.5007 -306.5007 0.26505841 0.33273968 0.30326532 0.15917023 -306.5007 0 1105700 -306.5007 -306.5007 -0.10448467 -0.068870204 0.014598822 -0.25918263 -306.5007 0 1105759 -306.5007 -306.5007 0.079389477 0.10117025 0.062558557 0.074439625 -306.5007 0 Loop time of 0.556618 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 = -306.500602936 -306.500695301 -306.500695301 Force two-norm initial, final = 0.149115 0.000186106 Force max component initial, final = 0.111274 0.000119524 Final line search alpha, max atom move = 1 0.000119524 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48055 | 0.48055 | 0.48055 | 0.0 | 86.33 Neigh | 0.0089362 | 0.0089362 | 0.0089362 | 0.0 | 1.61 Comm | 0.016456 | 0.016456 | 0.016456 | 0.0 | 2.96 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.11 Other | | 0.04994 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1105759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105759 -306.48664 -306.48664 148.16812 133.03277 88.727181 222.7444 -306.48664 0 1105800 -306.4876 -306.4876 8.7109562 1.1740075 12.32005 12.638811 -306.4876 0 1105900 -306.48772 -306.48772 3.3798979 4.943674 2.884867 2.3111526 -306.48772 0 1106000 -306.48773 -306.48773 -0.21670411 4.3112534 -1.5265564 -3.4348094 -306.48773 0 1106100 -306.48773 -306.48773 0.034354617 -0.012859022 0.068462541 0.047460331 -306.48773 0 1106200 -306.48773 -306.48773 0.0064823349 0.058304986 -0.011133704 -0.027724277 -306.48773 0 1106300 -306.48773 -306.48773 2.9615709e-05 1.4812133e-05 2.6568541e-05 4.7466452e-05 -306.48773 0 1106400 -306.48773 -306.48773 -6.7784617e-06 -9.2758575e-06 -3.5565608e-06 -7.5029666e-06 -306.48773 0 1106500 -306.48773 -306.48773 3.4697452e-07 1.6363374e-07 3.4082316e-07 5.3646666e-07 -306.48773 0 1106600 -306.48773 -306.48773 -1.7880494e-09 -4.1990205e-09 -4.393276e-09 3.2281483e-09 -306.48773 0 1106700 -306.48773 -306.48773 -2.6024436e-09 -2.793102e-09 -4.821453e-10 -4.5320836e-09 -306.48773 0 1106765 -306.48773 -306.48773 -2.5915408e-10 -2.803453e-10 -3.2810774e-10 -1.6900919e-10 -306.48773 0 Loop time of 0.875431 on 1 procs for 1006 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.486640402 -306.487727196 -306.487727196 Force two-norm initial, final = 0.336806 1.16297e-12 Force max component initial, final = 0.26317 3.87782e-13 Final line search alpha, max atom move = 1 3.87782e-13 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73237 | 0.73237 | 0.73237 | 0.0 | 83.66 Neigh | 0.03818 | 0.03818 | 0.03818 | 0.0 | 4.36 Comm | 0.027155 | 0.027155 | 0.027155 | 0.0 | 3.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.0767 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1106765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106765 -306.4604 -306.4604 209.77789 145.09266 106.55882 377.6822 -306.4604 0 1106800 -306.46294 -306.46294 -19.925242 -38.936232 9.7752981 -30.614792 -306.46294 0 1106900 -306.46343 -306.46343 2.3948577 -4.0836007 8.0076359 3.2605378 -306.46343 0 1107000 -306.46346 -306.46346 -1.8146116 -2.4661182 -2.132115 -0.84560164 -306.46346 0 1107100 -306.46346 -306.46346 -0.2850149 -0.053450207 -0.1668277 -0.6347668 -306.46346 0 1107200 -306.46346 -306.46346 0.00018853524 0.00097392686 -0.0015234375 0.0011151163 -306.46346 0 1107300 -306.46346 -306.46346 -0.00013032129 -0.0001743075 -0.00014868791 -6.7968459e-05 -306.46346 0 1107400 -306.46346 -306.46346 -6.8490754e-05 -7.2084662e-05 -5.7528275e-05 -7.5859326e-05 -306.46346 0 1107487 -306.46346 -306.46346 2.0668762e-06 7.7024838e-06 1.2462834e-05 -1.396469e-05 -306.46346 0 Loop time of 0.622122 on 1 procs for 722 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.460402376 -306.463458934 -306.463458934 Force two-norm initial, final = 0.518872 2.41545e-08 Force max component initial, final = 0.446363 1.65019e-08 Final line search alpha, max atom move = 1 1.65019e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51176 | 0.51176 | 0.51176 | 0.0 | 82.26 Neigh | 0.037084 | 0.037084 | 0.037084 | 0.0 | 5.96 Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 3.15 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.12 Other | | 0.05279 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1107487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107487 -306.42854 -306.42854 243.54335 139.10963 118.71001 472.81042 -306.42854 0 1107500 -306.43231 -306.43231 -316.58317 -328.60279 -251.7784 -369.36832 -306.43231 0 1107600 -306.43344 -306.43344 -30.260497 -11.802811 -45.238603 -33.740078 -306.43344 0 1107700 -306.43349 -306.43349 0.096361271 1.4850288 -1.2044629 0.0085179462 -306.43349 0 1107800 -306.43349 -306.43349 -0.27070227 0.17538404 -0.59056886 -0.396922 -306.43349 0 1107900 -306.43349 -306.43349 -0.22961626 -0.20521556 -0.30682572 -0.1768075 -306.43349 0 1108000 -306.43349 -306.43349 0.00014452325 0.0004432038 -0.0015965532 0.0015869191 -306.43349 0 1108037 -306.43349 -306.43349 -0.002111908 -0.0022232764 -0.0019340674 -0.0021783802 -306.43349 0 Loop time of 0.490001 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 = -306.428535324 -306.433491997 -306.433491997 Force two-norm initial, final = 0.633852 5.52644e-06 Force max component initial, final = 0.559046 2.63061e-06 Final line search alpha, max atom move = 1 2.63061e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39073 | 0.39073 | 0.39073 | 0.0 | 79.74 Neigh | 0.042128 | 0.042128 | 0.042128 | 0.0 | 8.60 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 3.28 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.04048 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108037 -306.39742 -306.39742 248.25296 123.33841 124.15706 497.26341 -306.39742 0 1108100 -306.403 -306.403 -4.1287103 -3.0166258 -5.2563573 -4.1131478 -306.403 0 1108200 -306.40327 -306.40327 2.6875548 5.4207933 -0.43674702 3.0786182 -306.40327 0 1108300 -306.40328 -306.40328 1.0866885 1.4148923 0.97383933 0.87133383 -306.40328 0 1108400 -306.40328 -306.40328 0.30976512 0.93181017 1.3947838 -1.3972986 -306.40328 0 1108500 -306.40328 -306.40328 0.23500056 0.27614683 0.44271383 -0.013858962 -306.40328 0 1108571 -306.40328 -306.40328 -0.011631572 -0.026541705 0.005470073 -0.013823085 -306.40328 0 Loop time of 0.481826 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 = -306.397423198 -306.403284807 -306.403284807 Force two-norm initial, final = 0.665778 3.88991e-05 Force max component initial, final = 0.588276 3.14215e-05 Final line search alpha, max atom move = 1 3.14215e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39787 | 0.39787 | 0.39787 | 0.0 | 82.58 Neigh | 0.026601 | 0.026601 | 0.026601 | 0.0 | 5.52 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 3.10 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.10 Other | | 0.04187 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108571 -306.37052 -306.37052 230.25555 101.87883 120.58655 468.30127 -306.37052 0 1108600 -306.37562 -306.37562 -88.389319 -88.8017 -81.246716 -95.119542 -306.37562 0 1108700 -306.37621 -306.37621 -5.8066222 -15.038229 1.0732576 -3.4548954 -306.37621 0 1108800 -306.37621 -306.37621 0.60979625 0.24005638 0.88953097 0.6998014 -306.37621 0 1108900 -306.37622 -306.37622 1.3535095 1.5122989 2.0913081 0.45692147 -306.37622 0 1109000 -306.37622 -306.37622 0.088840354 0.23380889 0.17653319 -0.14382102 -306.37622 0 1109100 -306.37622 -306.37622 0.093255676 0.096687968 0.11168922 0.071389836 -306.37622 0 1109200 -306.37622 -306.37622 0.034873786 0.040764216 0.030107663 0.03374948 -306.37622 0 1109290 -306.37622 -306.37622 0.0007378033 0.001648458 0.00057899026 -1.4038378e-05 -306.37622 0 Loop time of 0.635164 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.37051944 -306.376216101 -306.376216101 Force two-norm initial, final = 0.6323 6.11407e-06 Force max component initial, final = 0.554312 1.95242e-06 Final line search alpha, max atom move = 1 1.95242e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53756 | 0.53756 | 0.53756 | 0.0 | 84.63 Neigh | 0.021937 | 0.021937 | 0.021937 | 0.0 | 3.45 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 2.94 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.05621 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1109290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109290 -306.3487 -306.3487 201.14359 78.954876 107.9277 416.54818 -306.3487 0 1109300 -306.35277 -306.35277 -10.625781 79.67595 -47.846365 -63.706927 -306.35277 0 1109400 -306.35364 -306.35364 -6.8402795 1.0262124 -6.0764321 -15.470619 -306.35364 0 1109500 -306.35365 -306.35365 2.8386704 4.8839 0.80308498 2.8290263 -306.35365 0 1109600 -306.35365 -306.35365 -0.17980352 -0.29537772 -0.15956971 -0.08446312 -306.35365 0 1109700 -306.35365 -306.35365 0.0048762404 0.012339132 -0.0095349821 0.011824571 -306.35365 0 1109800 -306.35365 -306.35365 -5.4003285e-06 0.0021912542 -2.657342e-06 -0.0022047978 -306.35365 0 1109900 -306.35365 -306.35365 -0.0051592814 -0.00093079268 -0.0042511136 -0.010295938 -306.35365 0 1110000 -306.35365 -306.35365 -2.5146393e-05 0.00025930822 2.7100454e-05 -0.00036184785 -306.35365 0 1110100 -306.35365 -306.35365 -1.2088667e-09 1.6165655e-06 -1.1581044e-06 -4.6208767e-07 -306.35365 0 1110200 -306.35365 -306.35365 -8.2980355e-09 -7.5979822e-09 -6.9628147e-09 -1.033331e-08 -306.35365 0 1110207 -306.35365 -306.35365 -4.7772882e-10 -3.3222984e-09 -3.5243151e-09 5.413427e-09 -306.35365 0 Loop time of 0.749914 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.348703787 -306.353651265 -306.353651265 Force two-norm initial, final = 0.56802 1.29749e-11 Force max component initial, final = 0.493294 6.41063e-12 Final line search alpha, max atom move = 1 6.41063e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6388 | 0.6388 | 0.6388 | 0.0 | 85.18 Neigh | 0.023619 | 0.023619 | 0.023619 | 0.0 | 3.15 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 2.93 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.06454 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1110207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110207 -306.33175 -306.33175 175.08309 67.302486 88.48653 369.46024 -306.33175 0 1110300 -306.33581 -306.33581 1.6655914 6.7642791 -4.2664659 2.4989609 -306.33581 0 1110400 -306.33583 -306.33583 3.0970832 3.9679508 1.6778135 3.6454852 -306.33583 0 1110500 -306.33583 -306.33583 -0.58431376 -0.28823108 -1.1885281 -0.27618207 -306.33583 0 1110600 -306.33583 -306.33583 -0.238553 -0.23649746 -0.31739253 -0.161769 -306.33583 0 1110700 -306.33583 -306.33583 -0.20209774 -0.30759102 -0.23375171 -0.06495049 -306.33583 0 1110800 -306.33583 -306.33583 -0.016871857 -0.032385378 0.012815377 -0.031045571 -306.33583 0 1110900 -306.33583 -306.33583 -0.0064244186 -0.0027366634 -0.0044332913 -0.012103301 -306.33583 0 1111000 -306.33583 -306.33583 -2.4321643e-06 1.7793926e-05 7.0881742e-06 -3.2178593e-05 -306.33583 0 1111006 -306.33583 -306.33583 -2.4258829e-06 1.3799745e-05 4.7645749e-06 -2.5841968e-05 -306.33583 0 Loop time of 0.678277 on 1 procs for 799 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.331751305 -306.335829255 -306.335829255 Force two-norm initial, final = 0.506261 5.8243e-08 Force max component initial, final = 0.437713 3.06158e-08 Final line search alpha, max atom move = 1 3.06158e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56764 | 0.56764 | 0.56764 | 0.0 | 83.69 Neigh | 0.031096 | 0.031096 | 0.031096 | 0.0 | 4.58 Comm | 0.020498 | 0.020498 | 0.020498 | 0.0 | 3.02 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.10 Other | | 0.05821 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111006 -306.31907 -306.31907 164.96216 86.576487 64.941702 343.36829 -306.31907 0 1111100 -306.32237 -306.32237 -3.7410168 -1.3797687 -14.985538 5.1422566 -306.32237 0 1111200 -306.3224 -306.3224 1.3502451 -1.9893238 1.7644139 4.2756451 -306.3224 0 1111300 -306.3224 -306.3224 0.56015898 0.26955178 0.76425391 0.64667125 -306.3224 0 1111400 -306.3224 -306.3224 -0.17434347 -0.10678942 -0.19378869 -0.22245228 -306.3224 0 1111500 -306.3224 -306.3224 -0.061544508 -0.07146262 -0.045004362 -0.068166543 -306.3224 0 1111600 -306.3224 -306.3224 -0.038264877 -0.070245366 -0.026311724 -0.018237541 -306.3224 0 1111700 -306.3224 -306.3224 -0.050825117 -0.062748437 -0.031770299 -0.057956616 -306.3224 0 1111800 -306.3224 -306.3224 -0.0033727983 -0.0039650042 -0.011843955 0.0056905643 -306.3224 0 1111900 -306.3224 -306.3224 6.5810559e-05 0.00012399902 5.5060897e-05 1.8371756e-05 -306.3224 0 1112000 -306.3224 -306.3224 -1.4955134e-05 -1.7027799e-05 -1.3300729e-05 -1.4536873e-05 -306.3224 0 1112100 -306.3224 -306.3224 -4.3551061e-07 -5.3887575e-07 4.4346833e-07 -1.2111244e-06 -306.3224 0 1112200 -306.3224 -306.3224 -3.8297539e-09 3.2680758e-09 -2.2801204e-09 -1.2477217e-08 -306.3224 0 1112266 -306.3224 -306.3224 -4.8410779e-09 -6.2033039e-09 -9.5076852e-09 1.1877554e-09 -306.3224 0 Loop time of 1.09217 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.31906585 -306.322403338 -306.322403338 Force two-norm initial, final = 0.470826 1.49467e-11 Force max component initial, final = 0.406947 1.12717e-11 Final line search alpha, max atom move = 1 1.12717e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93767 | 0.93767 | 0.93767 | 0.0 | 85.85 Neigh | 0.023593 | 0.023593 | 0.023593 | 0.0 | 2.16 Comm | 0.03139 | 0.03139 | 0.03139 | 0.0 | 2.87 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.10 Other | | 0.09823 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1112266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112266 -306.32785 -306.32785 -69.142446 -43.745845 11.162922 -174.84441 -306.32785 0 1112300 -306.32814 -306.32814 24.611774 58.056522 5.3082773 10.470523 -306.32814 0 1112400 -306.32819 -306.32819 -0.70138918 0.27887512 -0.677169 -1.7058737 -306.32819 0 1112500 -306.32819 -306.32819 -0.50782414 0.25851192 -0.79038984 -0.99159452 -306.32819 0 1112600 -306.32819 -306.32819 -0.15768918 -0.33931252 -0.30660908 0.17285406 -306.32819 0 1112700 -306.32819 -306.32819 0.0064728268 0.0014710241 0.027064049 -0.0091165931 -306.32819 0 1112800 -306.32819 -306.32819 -0.0063612656 0.0072938068 -0.064980901 0.038603297 -306.32819 0 1112900 -306.32819 -306.32819 0.036799582 0.041509635 0.053471258 0.015417852 -306.32819 0 1112919 -306.32819 -306.32819 0.0029939204 6.6260057e-05 0.033229309 -0.024313808 -306.32819 0 Loop time of 0.568683 on 1 procs for 653 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.327851285 -306.328189329 -306.328189329 Force two-norm initial, final = 0.21915 5.15215e-05 Force max component initial, final = 0.207287 3.9387e-05 Final line search alpha, max atom move = 1 3.9387e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48181 | 0.48181 | 0.48181 | 0.0 | 84.72 Neigh | 0.01925 | 0.01925 | 0.01925 | 0.0 | 3.38 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 2.92 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05029 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1112919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112919 -306.31447 -306.31447 155.07327 112.97567 19.449927 332.79422 -306.31447 0 1113000 -306.31712 -306.31712 -20.562386 -21.909479 1.0066405 -40.784319 -306.31712 0 1113100 -306.31714 -306.31714 -0.27031426 -2.5067903 3.0329159 -1.3370684 -306.31714 0 1113200 -306.31714 -306.31714 0.2015199 -0.094374029 -0.053421579 0.75235532 -306.31714 0 1113300 -306.31714 -306.31714 -0.0033421697 -0.003604849 -0.0034793574 -0.0029423028 -306.31714 0 1113400 -306.31714 -306.31714 -1.135217e-05 -2.1169527e-05 -3.9450712e-06 -8.9419126e-06 -306.31714 0 1113468 -306.31714 -306.31714 -1.982427e-08 6.8589727e-08 -1.2492773e-07 -3.1348126e-09 -306.31714 0 Loop time of 0.510266 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 = -306.314465194 -306.317144432 -306.317144432 Force two-norm initial, final = 0.453222 1.77004e-10 Force max component initial, final = 0.394492 1.48143e-10 Final line search alpha, max atom move = 1 1.48143e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42337 | 0.42337 | 0.42337 | 0.0 | 82.97 Neigh | 0.025474 | 0.025474 | 0.025474 | 0.0 | 4.99 Comm | 0.015488 | 0.015488 | 0.015488 | 0.0 | 3.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.04533 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 61 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 : 1113468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113468 -306.30701 -306.30701 152.15289 137.42321 -1.5478137 320.58326 -306.30701 0 1113500 -306.30897 -306.30897 -18.270716 -20.400857 -11.271667 -23.139623 -306.30897 0 1113600 -306.3091 -306.3091 -0.48684157 2.3280935 -4.08827 0.2996518 -306.3091 0 1113700 -306.3091 -306.3091 -0.27273146 -0.24077272 0.067424548 -0.64484621 -306.3091 0 1113800 -306.3091 -306.3091 -0.1069368 -0.050377951 -0.14205361 -0.12837883 -306.3091 0 1113900 -306.3091 -306.3091 -0.0085061848 -0.0038441491 -0.012921262 -0.0087531438 -306.3091 0 1114000 -306.3091 -306.3091 -0.00016444034 -0.00013641988 -0.00011253736 -0.00024436378 -306.3091 0 1114100 -306.3091 -306.3091 -4.7435202e-05 -0.0001452528 0.00011504896 -0.00011210176 -306.3091 0 1114200 -306.3091 -306.3091 -1.2152618e-07 -2.2054597e-05 2.5106716e-05 -3.4166976e-06 -306.3091 0 1114300 -306.3091 -306.3091 -1.0446915e-07 -1.3210366e-07 -9.5632922e-08 -8.5670877e-08 -306.3091 0 1114400 -306.3091 -306.3091 -3.6974679e-09 1.6194438e-09 -3.7448206e-09 -8.967027e-09 -306.3091 0 Loop time of 0.800892 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307006123 -306.309101995 -306.309101995 Force two-norm initial, final = 0.441212 1.29184e-11 Force max component initial, final = 0.380132 1.06326e-11 Final line search alpha, max atom move = 1 1.06326e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6818 | 0.6818 | 0.6818 | 0.0 | 85.13 Neigh | 0.02349 | 0.02349 | 0.02349 | 0.0 | 2.93 Comm | 0.024014 | 0.024014 | 0.024014 | 0.0 | 3.00 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.07055 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 57 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 : 1114400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114400 -306.30183 -306.30183 140.45141 143.08051 -18.933459 297.20718 -306.30183 0 1114500 -306.30335 -306.30335 4.7930838 2.7909482 1.9092911 9.6790121 -306.30335 0 1114600 -306.30336 -306.30336 0.28253791 0.073681604 0.49887567 0.27505646 -306.30336 0 1114700 -306.30336 -306.30336 0.18572681 0.20625095 0.07849392 0.27243556 -306.30336 0 1114800 -306.30336 -306.30336 -0.019352352 0.016490181 -0.023236809 -0.051310427 -306.30336 0 1114813 -306.30336 -306.30336 -0.0083565152 -0.0079373826 -0.0092268319 -0.0079053312 -306.30336 0 Loop time of 0.386189 on 1 procs for 413 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 = -306.301834612 -306.303356779 -306.303356779 Force two-norm initial, final = 0.412138 1.87243e-05 Force max component initial, final = 0.352515 1.09482e-05 Final line search alpha, max atom move = 1 1.09482e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31362 | 0.31362 | 0.31362 | 0.0 | 81.21 Neigh | 0.026645 | 0.026645 | 0.026645 | 0.0 | 6.90 Comm | 0.0127 | 0.0127 | 0.0127 | 0.0 | 3.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.11 Other | | 0.03274 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114813 -306.29833 -306.29833 118.46757 129.31842 -29.76884 255.85314 -306.29833 0 1114900 -306.29929 -306.29929 1.1198883 0.23461518 2.1160983 1.0089515 -306.29929 0 1115000 -306.29931 -306.29931 -0.36908499 -1.8151911 1.1025443 -0.39460808 -306.29931 0 1115100 -306.29931 -306.29931 -0.040795992 -0.070998988 -0.016600907 -0.03478808 -306.29931 0 1115200 -306.29931 -306.29931 -0.0053604993 -0.030093756 0.0041458651 0.0098663931 -306.29931 0 1115300 -306.29931 -306.29931 -8.0799031e-06 -2.294935e-05 -5.7329364e-05 5.6039005e-05 -306.29931 0 1115394 -306.29931 -306.29931 -1.9041724e-07 -2.2488643e-07 -8.5312515e-08 -2.6105277e-07 -306.29931 0 Loop time of 0.508488 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 = -306.298328591 -306.299311418 -306.299311418 Force two-norm initial, final = 0.356221 7.97666e-10 Force max component initial, final = 0.303543 3.09708e-10 Final line search alpha, max atom move = 1 3.09708e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43687 | 0.43687 | 0.43687 | 0.0 | 85.91 Neigh | 0.01091 | 0.01091 | 0.01091 | 0.0 | 2.15 Comm | 0.01426 | 0.01426 | 0.01426 | 0.0 | 2.80 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.10 Other | | 0.04582 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 1115394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115394 -306.29608 -306.29608 89.850674 103.15522 -33.706562 200.10337 -306.29608 0 1115400 -306.29641 -306.29641 -125.9575 -118.72775 -221.36805 -37.776687 -306.29641 0 1115500 -306.29662 -306.29662 -0.34989461 0.49199409 -0.98280446 -0.55887346 -306.29662 0 1115600 -306.29662 -306.29662 -0.086049296 -0.27004712 0.15493704 -0.1430378 -306.29662 0 1115700 -306.29662 -306.29662 -0.1467925 -0.0084882614 -0.21320212 -0.21868711 -306.29662 0 1115800 -306.29662 -306.29662 -0.00017140698 0.015641415 -0.0021415741 -0.014014062 -306.29662 0 1115900 -306.29662 -306.29662 -0.0064700698 -0.0075789468 -0.0064143196 -0.005416943 -306.29662 0 1115973 -306.29662 -306.29662 -6.8257462e-06 -3.292952e-05 -1.5528678e-05 2.7980959e-05 -306.29662 0 Loop time of 0.525128 on 1 procs for 579 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 = -306.29608302 -306.296618495 -306.296618495 Force two-norm initial, final = 0.279431 1.80088e-07 Force max component initial, final = 0.237452 3.90776e-08 Final line search alpha, max atom move = 1 3.90776e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45063 | 0.45063 | 0.45063 | 0.0 | 85.81 Neigh | 0.010426 | 0.010426 | 0.010426 | 0.0 | 1.99 Comm | 0.015571 | 0.015571 | 0.015571 | 0.0 | 2.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.10 Other | | 0.04788 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 1115973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115973 -306.29493 -306.29493 62.970817 79.321111 -32.041283 141.63262 -306.29493 0 1116000 -306.29513 -306.29513 1.8424081 -10.446336 12.837125 3.1364353 -306.29513 0 1116100 -306.29516 -306.29516 -0.65747211 1.2283932 -0.4862806 -2.7145289 -306.29516 0 1116200 -306.29516 -306.29516 0.093902592 0.1496267 0.030817892 0.10126318 -306.29516 0 1116300 -306.29516 -306.29516 0.12748562 0.24150918 0.0031945453 0.13775314 -306.29516 0 1116400 -306.29516 -306.29516 -8.2390445e-05 3.9990653e-05 0.00040609644 -0.00069325843 -306.29516 0 1116500 -306.29516 -306.29516 1.0186711e-07 4.3190443e-06 5.2660853e-06 -9.2795283e-06 -306.29516 0 1116600 -306.29516 -306.29516 -2.9625452e-07 -2.2652305e-06 -3.8656574e-07 1.7630327e-06 -306.29516 0 1116700 -306.29516 -306.29516 1.4597735e-08 1.8492136e-08 1.0970805e-08 1.4330264e-08 -306.29516 0 1116754 -306.29516 -306.29516 2.9899738e-08 3.9811126e-08 3.1652197e-08 1.8235891e-08 -306.29516 0 Loop time of 0.677373 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294934247 -306.295164236 -306.295164236 Force two-norm initial, final = 0.20131 6.53238e-11 Force max component initial, final = 0.168094 4.72502e-11 Final line search alpha, max atom move = 1 4.72502e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58487 | 0.58487 | 0.58487 | 0.0 | 86.34 Neigh | 0.011819 | 0.011819 | 0.011819 | 0.0 | 1.74 Comm | 0.019668 | 0.019668 | 0.019668 | 0.0 | 2.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.10 Other | | 0.0602 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1116754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116754 -306.29456 -306.29456 35.12412 55.026289 -28.346774 78.692845 -306.29456 0 1116800 -306.29461 -306.29461 1.471649 -0.9947855 3.0426267 2.3671059 -306.29461 0 1116900 -306.29461 -306.29461 -0.2323911 -0.36918822 -0.20800584 -0.11997925 -306.29461 0 1117000 -306.29461 -306.29461 -0.76945951 -1.0693437 -0.72631882 -0.51271602 -306.29461 0 1117100 -306.29461 -306.29461 -0.30668607 -0.53182916 -0.24665671 -0.14157235 -306.29461 0 1117200 -306.29461 -306.29461 -0.028495178 -0.064437033 -0.12816598 0.10711748 -306.29461 0 1117300 -306.29461 -306.29461 -0.011728862 -0.010049186 -0.019294864 -0.0058425371 -306.29461 0 1117400 -306.29461 -306.29461 -0.0023878219 -0.0024612312 -0.002559667 -0.0021425674 -306.29461 0 1117500 -306.29461 -306.29461 0.0023152769 0.0024744448 0.0030073874 0.0014639986 -306.29461 0 1117600 -306.29461 -306.29461 6.0127868e-06 5.1653706e-06 7.019776e-06 5.8532138e-06 -306.29461 0 1117617 -306.29461 -306.29461 8.3012547e-08 1.0138406e-07 5.8733705e-08 8.8919876e-08 -306.29461 0 Loop time of 0.737103 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 = -306.294558852 -306.294614106 -306.294614106 Force two-norm initial, final = 0.120279 4.08055e-10 Force max component initial, final = 0.0934053 1.20338e-10 Final line search alpha, max atom move = 1 1.20338e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63922 | 0.63922 | 0.63922 | 0.0 | 86.72 Neigh | 0.010475 | 0.010475 | 0.010475 | 0.0 | 1.42 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 2.93 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.0649 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1117617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117617 -306.2947 -306.2947 5.2762271 28.692058 -22.627821 9.7644443 -306.2947 0 1117700 -306.29471 -306.29471 -0.32704564 -0.35993518 -0.23833039 -0.38287136 -306.29471 0 1117800 -306.29471 -306.29471 -0.3317001 -0.21128184 -0.56975636 -0.21406211 -306.29471 0 1117900 -306.29471 -306.29471 -0.17785217 -0.27024733 -0.083777064 -0.17953211 -306.29471 0 1118000 -306.29471 -306.29471 0.010246678 0.010290941 0.020875364 -0.00042626996 -306.29471 0 1118047 -306.29471 -306.29471 0.020790844 0.023063484 0.022340761 0.016968287 -306.29471 0 Loop time of 0.355319 on 1 procs for 430 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29470016 -306.29471288 -306.29471288 Force two-norm initial, final = 0.046636 4.60009e-05 Force max component initial, final = 0.0340583 2.73761e-05 Final line search alpha, max atom move = 1 2.73761e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31103 | 0.31103 | 0.31103 | 0.0 | 87.54 Neigh | 0.0028431 | 0.0028431 | 0.0028431 | 0.0 | 0.80 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 2.85 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.10 Other | | 0.03089 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 1118047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118047 -306.29556 -306.29556 -30.143546 -4.5730537 -17.894357 -67.963227 -306.29556 0 1118100 -306.29568 -306.29568 0.50569922 0.31143639 0.6961656 0.50949565 -306.29568 0 1118200 -306.29568 -306.29568 0.48503415 0.51515591 0.46982938 0.47011716 -306.29568 0 1118300 -306.29568 -306.29568 0.6786841 0.5206497 0.81176488 0.70363773 -306.29568 0 1118400 -306.29568 -306.29568 0.75543589 0.36396903 1.0469721 0.85536657 -306.29568 0 1118500 -306.29568 -306.29568 0.00025907005 0.0078450792 -0.0044630954 -0.0026047737 -306.29568 0 1118572 -306.29568 -306.29568 1.276409e-06 -4.3503843e-05 -5.6556392e-06 5.2988709e-05 -306.29568 0 Loop time of 0.461085 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295556861 -306.295679998 -306.295679998 Force two-norm initial, final = 0.0915574 1.52758e-07 Force max component initial, final = 0.0806746 6.28992e-08 Final line search alpha, max atom move = 1 6.28992e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39943 | 0.39943 | 0.39943 | 0.0 | 86.63 Neigh | 0.0067723 | 0.0067723 | 0.0067723 | 0.0 | 1.47 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 2.84 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.11 Other | | 0.04117 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 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 : 1118572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118572 -306.29747 -306.29747 -72.437974 -47.105064 -14.964072 -155.24478 -306.29747 0 1118600 -306.29786 -306.29786 -17.508062 -27.039502 -34.099425 8.6147427 -306.29786 0 1118700 -306.2979 -306.2979 -0.054234703 -0.076483909 -0.0081898675 -0.078030333 -306.2979 0 1118800 -306.2979 -306.2979 -0.76016182 -0.89143774 -0.49681661 -0.8922311 -306.2979 0 1118900 -306.2979 -306.2979 0.00071150574 0.0013650208 -0.0059850522 0.0067545486 -306.2979 0 1118941 -306.2979 -306.2979 0.00092936551 0.00062517615 0.00061298042 0.00154994 -306.2979 0 Loop time of 0.340353 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297473463 -306.297904928 -306.297904928 Force two-norm initial, final = 0.203858 3.54619e-06 Force max component initial, final = 0.184269 1.83973e-06 Final line search alpha, max atom move = 1 1.83973e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28317 | 0.28317 | 0.28317 | 0.0 | 83.20 Neigh | 0.016185 | 0.016185 | 0.016185 | 0.0 | 4.76 Comm | 0.010426 | 0.010426 | 0.010426 | 0.0 | 3.06 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.10 Other | | 0.03015 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 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 : 1118941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118941 -306.30076 -306.30076 -120.35052 -95.051727 -15.910985 -250.08886 -306.30076 0 1119000 -306.30169 -306.30169 28.289928 13.701544 45.744477 25.423763 -306.30169 0 1119100 -306.30174 -306.30174 0.380124 0.22557 -0.43328269 1.3480847 -306.30174 0 1119200 -306.30175 -306.30175 0.18407097 0.18338469 -0.133582 0.50241021 -306.30175 0 1119300 -306.30175 -306.30175 0.36856143 0.37339867 0.26464069 0.46764492 -306.30175 0 1119400 -306.30175 -306.30175 0.00034983855 0.0077952888 -0.0046601323 -0.0020856408 -306.30175 0 1119500 -306.30175 -306.30175 9.1804775e-05 0.00011481133 4.3878598e-05 0.0001167244 -306.30175 0 1119600 -306.30175 -306.30175 8.0465637e-08 -3.8374535e-07 1.9955737e-07 4.2558489e-07 -306.30175 0 1119700 -306.30175 -306.30175 -3.3154112e-08 5.4553911e-08 -4.3190786e-07 2.7789161e-07 -306.30175 0 1119766 -306.30175 -306.30175 -4.5652384e-09 -5.9675253e-09 -2.539379e-09 -5.188811e-09 -306.30175 0 Loop time of 0.730102 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300757567 -306.301746176 -306.301746176 Force two-norm initial, final = 0.331325 1.10402e-11 Force max component initial, final = 0.296803 7.081e-12 Final line search alpha, max atom move = 1 7.081e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62333 | 0.62333 | 0.62333 | 0.0 | 85.38 Neigh | 0.020807 | 0.020807 | 0.020807 | 0.0 | 2.85 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 2.94 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.10 Other | | 0.06356 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 1119766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119766 -306.30633 -306.30633 -165.99493 -134.35215 -21.149577 -342.48306 -306.30633 0 1119800 -306.30795 -306.30795 28.481823 20.747544 112.50153 -47.803608 -306.30795 0 1119900 -306.30812 -306.30812 1.9457797 1.9441758 1.1941307 2.6990325 -306.30812 0 1120000 -306.30812 -306.30812 0.93046175 1.6060769 0.84347341 0.34183497 -306.30812 0 1120100 -306.30812 -306.30812 0.22378517 0.31794317 0.18384091 0.16957144 -306.30812 0 1120200 -306.30812 -306.30812 0.13146976 0.19331449 0.090798011 0.11029677 -306.30812 0 1120300 -306.30812 -306.30812 1.0447076e-05 0.00032586878 -6.1026573e-05 -0.00023350098 -306.30812 0 1120400 -306.30812 -306.30812 -4.8680471e-05 -2.9993098e-05 -5.6789662e-05 -5.9258655e-05 -306.30812 0 1120500 -306.30812 -306.30812 7.6150249e-10 -3.3038605e-07 1.9537883e-08 3.1313268e-07 -306.30812 0 1120554 -306.30812 -306.30812 2.6822377e-09 1.2155932e-08 7.5662075e-08 -7.9771294e-08 -306.30812 0 Loop time of 0.69303 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306333809 -306.308120814 -306.308120814 Force two-norm initial, final = 0.4537 1.31974e-10 Force max component initial, final = 0.406362 9.46531e-11 Final line search alpha, max atom move = 1 9.46531e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58179 | 0.58179 | 0.58179 | 0.0 | 83.95 Neigh | 0.031152 | 0.031152 | 0.031152 | 0.0 | 4.50 Comm | 0.02093 | 0.02093 | 0.02093 | 0.0 | 3.02 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.11 Other | | 0.05829 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120554 -306.31591 -306.31591 -204.18696 -156.18197 -30.838366 -425.54055 -306.31591 0 1120600 -306.3185 -306.3185 3.5286535 10.890091 -4.6805614 4.3764311 -306.3185 0 1120700 -306.31869 -306.31869 1.2368255 0.40550457 1.8693412 1.4356307 -306.31869 0 1120800 -306.31869 -306.31869 -0.10545044 -0.14949104 -0.17427719 0.0074168957 -306.31869 0 1120900 -306.31869 -306.31869 0.041317805 0.062001743 0.062034127 -8.2455373e-05 -306.31869 0 1121000 -306.31869 -306.31869 -0.01503013 0.01474073 -0.0033498654 -0.056481254 -306.31869 0 1121100 -306.31869 -306.31869 0.0083977589 0.0076490911 0.0098528854 0.0076913002 -306.31869 0 1121200 -306.31869 -306.31869 -0.0010047884 -0.0003352318 -0.00014597428 -0.0025331592 -306.31869 0 1121300 -306.31869 -306.31869 4.2062358e-06 0.00020342739 7.9524892e-05 -0.00027033357 -306.31869 0 1121303 -306.31869 -306.31869 -6.2390862e-06 -0.00027162872 0.00034288541 -8.9973946e-05 -306.31869 0 Loop time of 0.660072 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.315907382 -306.31868806 -306.31868806 Force two-norm initial, final = 0.559171 5.42115e-07 Force max component initial, final = 0.50475 4.06493e-07 Final line search alpha, max atom move = 1 4.06493e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56209 | 0.56209 | 0.56209 | 0.0 | 85.16 Neigh | 0.020838 | 0.020838 | 0.020838 | 0.0 | 3.16 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 2.99 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.05656 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1121303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121303 -306.33181 -306.33181 -235.20918 -156.88816 -45.868735 -502.87064 -306.33181 0 1121400 -306.33573 -306.33573 14.92398 3.5545452 29.131207 12.086187 -306.33573 0 1121500 -306.33576 -306.33576 1.3534804 2.7435725 2.2018664 -0.88499761 -306.33576 0 1121600 -306.33576 -306.33576 2.1526291 4.7184238 0.79357168 0.94589179 -306.33576 0 1121700 -306.33577 -306.33577 0.55605303 -2.2578667 3.3270461 0.59897963 -306.33577 0 1121800 -306.33577 -306.33577 0.017305185 0.079355212 -0.051616567 0.02417691 -306.33577 0 1121900 -306.33577 -306.33577 0.05452589 0.064814737 0.042588729 0.056174205 -306.33577 0 1122000 -306.33577 -306.33577 0.0045634017 0.011620248 0.0016204152 0.00044954241 -306.33577 0 1122100 -306.33577 -306.33577 7.2213909e-05 5.8326755e-05 6.2980643e-05 9.533433e-05 -306.33577 0 1122200 -306.33577 -306.33577 5.9235942e-08 3.4374141e-07 -2.8922224e-07 1.2318866e-07 -306.33577 0 1122300 -306.33577 -306.33577 -9.3339107e-10 -4.0524675e-09 7.3561155e-09 -6.1038213e-09 -306.33577 0 1122380 -306.33577 -306.33577 -1.0750945e-09 6.4562019e-10 1.6741085e-09 -5.5450122e-09 -306.33577 0 Loop time of 0.974141 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.331811691 -306.335766406 -306.335766406 Force two-norm initial, final = 0.651329 7.30516e-12 Force max component initial, final = 0.596239 6.57513e-12 Final line search alpha, max atom move = 1 6.57513e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82557 | 0.82557 | 0.82557 | 0.0 | 84.75 Neigh | 0.034268 | 0.034268 | 0.034268 | 0.0 | 3.52 Comm | 0.029134 | 0.029134 | 0.029134 | 0.0 | 2.99 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.10 Other | | 0.08405 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1122380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122380 -306.35679 -306.35679 -260.97456 -140.02637 -65.602348 -577.29497 -306.35679 0 1122400 -306.3612 -306.3612 -28.026094 44.023493 -146.75607 18.654298 -306.3612 0 1122500 -306.36204 -306.36204 -0.68034158 -1.1018081 -0.27287486 -0.66634182 -306.36204 0 1122600 -306.36205 -306.36205 -1.1643682 -1.5749283 -1.5946159 -0.32356044 -306.36205 0 1122700 -306.36205 -306.36205 -2.4199732 -3.9878226 -2.4370378 -0.83505926 -306.36205 0 1122800 -306.36206 -306.36206 -0.032675328 0.011210228 -0.28505453 0.17581832 -306.36206 0 1122900 -306.36206 -306.36206 0.09175469 0.10910834 0.10636132 0.059794414 -306.36206 0 1123000 -306.36206 -306.36206 -0.046867982 -0.053369568 0.066503953 -0.15373833 -306.36206 0 1123100 -306.36206 -306.36206 -0.022627188 -0.059761376 0.027548991 -0.03566918 -306.36206 0 1123200 -306.36206 -306.36206 0.00013936795 0.00053951643 -0.0013068262 0.0011854136 -306.36206 0 1123300 -306.36206 -306.36206 1.0342466e-05 1.3429119e-05 6.3147912e-06 1.1283488e-05 -306.36206 0 1123400 -306.36206 -306.36206 -8.9880753e-07 -3.7427373e-06 3.6787457e-07 6.7844009e-07 -306.36206 0 1123500 -306.36206 -306.36206 2.207207e-09 2.2999485e-08 -1.1646757e-08 -4.7311068e-09 -306.36206 0 1123564 -306.36206 -306.36206 -1.5913513e-08 1.0076078e-08 -8.2693937e-10 -5.6989677e-08 -306.36206 0 Loop time of 1.07404 on 1 procs for 1184 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356788159 -306.362055191 -306.362055191 Force two-norm initial, final = 0.736745 7.01563e-11 Force max component initial, final = 0.684166 6.75488e-11 Final line search alpha, max atom move = 1 6.75488e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92178 | 0.92178 | 0.92178 | 0.0 | 85.82 Neigh | 0.025675 | 0.025675 | 0.025675 | 0.0 | 2.39 Comm | 0.030471 | 0.030471 | 0.030471 | 0.0 | 2.84 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.11 Other | | 0.09472 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1123564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123564 -306.39324 -306.39324 -283.85906 -122.06998 -86.193685 -643.31352 -306.39324 0 1123600 -306.39909 -306.39909 -0.62535128 10.54172 -6.1575816 -6.2601926 -306.39909 0 1123700 -306.39973 -306.39973 3.6504725 10.852061 -0.48833963 0.58769597 -306.39973 0 1123800 -306.39975 -306.39975 0.46005863 -0.2640799 0.88265638 0.76159941 -306.39975 0 1123900 -306.39975 -306.39975 -0.14999551 -0.13222943 0.21381509 -0.53157217 -306.39975 0 1124000 -306.39975 -306.39975 -0.21213683 -0.25785435 -0.2077497 -0.17080644 -306.39975 0 1124100 -306.39975 -306.39975 -6.6561486e-05 -1.1133573e-05 -3.4305156e-05 -0.00015424573 -306.39975 0 1124200 -306.39975 -306.39975 -1.4236094e-06 3.6767117e-05 -3.233024e-05 -8.7077053e-06 -306.39975 0 1124300 -306.39975 -306.39975 -3.5991176e-07 -6.6667257e-07 1.3762385e-06 -1.7893012e-06 -306.39975 0 1124400 -306.39975 -306.39975 -1.7737134e-08 -4.2149406e-08 -5.498766e-08 4.3925663e-08 -306.39975 0 1124463 -306.39975 -306.39975 5.7687343e-08 6.5256485e-08 6.0654137e-08 4.7151407e-08 -306.39975 0 Loop time of 0.760193 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.393243734 -306.399751399 -306.399751399 Force two-norm initial, final = 0.814412 1.20205e-10 Force max component initial, final = 0.762015 7.72515e-11 Final line search alpha, max atom move = 1 7.72515e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64395 | 0.64395 | 0.64395 | 0.0 | 84.71 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 4.06 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 2.88 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.0626 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1124463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124463 -306.44171 -306.44171 -300.15523 -115.93972 -101.41749 -683.10848 -306.44171 0 1124500 -306.44834 -306.44834 -35.569979 -36.66845 21.442997 -91.484483 -306.44834 0 1124600 -306.44894 -306.44894 8.9587927 10.141461 6.893389 9.8415277 -306.44894 0 1124700 -306.44896 -306.44896 -1.0672394 -0.84634423 -0.39146989 -1.9639041 -306.44896 0 1124800 -306.44896 -306.44896 0.039774862 0.062527548 0.035286745 0.021510294 -306.44896 0 1124900 -306.44896 -306.44896 0.00017109507 -0.00028508788 0.0047360281 -0.003937655 -306.44896 0 1125000 -306.44896 -306.44896 -0.00039517471 -0.00042493796 -0.00037170579 -0.00038888038 -306.44896 0 1125100 -306.44896 -306.44896 -6.4488316e-06 3.7562586e-06 -1.1077253e-05 -1.2025501e-05 -306.44896 0 1125200 -306.44896 -306.44896 1.2979313e-06 7.5761499e-07 -9.7246394e-08 3.2334254e-06 -306.44896 0 1125300 -306.44896 -306.44896 -1.3797031e-08 -1.127289e-08 -2.3051466e-08 -7.0667371e-09 -306.44896 0 1125308 -306.44896 -306.44896 -3.7101708e-10 3.7860661e-09 -1.6486707e-11 -4.8826306e-09 -306.44896 0 Loop time of 0.772971 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.441706504 -306.448960525 -306.448960525 Force two-norm initial, final = 0.863984 8.13447e-12 Force max component initial, final = 0.808714 5.78169e-12 Final line search alpha, max atom move = 1 5.78169e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64304 | 0.64304 | 0.64304 | 0.0 | 83.19 Neigh | 0.041267 | 0.041267 | 0.041267 | 0.0 | 5.34 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 2.94 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.10 Other | | 0.06497 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1125308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125308 -306.4996 -306.4996 -301.53201 -109.64936 -111.30758 -683.63908 -306.4996 0 1125400 -306.50667 -306.50667 4.0842588 9.5399796 -2.7795569 5.4923537 -306.50667 0 1125500 -306.50673 -306.50673 0.79528625 0.79750217 0.78029337 0.80806321 -306.50673 0 1125600 -306.50674 -306.50674 0.018882518 -0.015566655 0.014060647 0.058153561 -306.50674 0 1125700 -306.50674 -306.50674 0.093434521 0.11287702 0.23846251 -0.071035969 -306.50674 0 1125800 -306.50674 -306.50674 0.001605966 0.0022095814 0.0050033985 -0.002395082 -306.50674 0 1125900 -306.50674 -306.50674 -0.017973852 -0.014016615 -0.018898161 -0.02100678 -306.50674 0 1125930 -306.50674 -306.50674 0.0040386008 0.0034109877 0.0033278026 0.005377012 -306.50674 0 Loop time of 0.57904 on 1 procs for 622 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499596104 -306.506737588 -306.506737588 Force two-norm initial, final = 0.865779 8.82422e-06 Force max component initial, final = 0.808909 6.36385e-06 Final line search alpha, max atom move = 1 6.36385e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4734 | 0.4734 | 0.4734 | 0.0 | 81.76 Neigh | 0.039405 | 0.039405 | 0.039405 | 0.0 | 6.81 Comm | 0.017447 | 0.017447 | 0.017447 | 0.0 | 3.01 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.10 Other | | 0.04809 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1125930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125930 -306.56117 -306.56117 -287.11754 -103.30694 -118.76383 -639.28186 -306.56117 0 1126000 -306.56709 -306.56709 6.6148243 5.3191077 7.6099028 6.9154624 -306.56709 0 1126100 -306.56722 -306.56722 3.2757095 4.460578 1.6785874 3.6879632 -306.56722 0 1126200 -306.56724 -306.56724 1.8934165 4.022446 -0.17865007 1.8364537 -306.56724 0 1126300 -306.56724 -306.56724 0.00055147636 0.0061780757 -0.019176141 0.014652494 -306.56724 0 1126400 -306.56724 -306.56724 7.4850277e-05 -0.00049048679 -0.00054859921 0.0012636368 -306.56724 0 1126500 -306.56724 -306.56724 1.2067374e-05 9.287506e-05 -0.00030450185 0.00024782891 -306.56724 0 1126600 -306.56724 -306.56724 1.8698042e-08 -7.1279091e-07 9.9178657e-07 -2.2290153e-07 -306.56724 0 1126700 -306.56724 -306.56724 2.9487003e-08 1.5294892e-07 -8.9657914e-08 2.517e-08 -306.56724 0 1126800 -306.56724 -306.56724 1.8567001e-09 3.9719965e-10 2.5162196e-09 2.656681e-09 -306.56724 0 1126812 -306.56724 -306.56724 8.4193785e-09 1.3003341e-08 1.1212036e-08 1.042759e-09 -306.56724 0 Loop time of 0.806443 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.561174709 -306.567235959 -306.567235959 Force two-norm initial, final = 0.812746 2.03821e-11 Force max component initial, final = 0.75605 1.53693e-11 Final line search alpha, max atom move = 1 1.53693e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66814 | 0.66814 | 0.66814 | 0.0 | 82.85 Neigh | 0.045415 | 0.045415 | 0.045415 | 0.0 | 5.63 Comm | 0.024532 | 0.024532 | 0.024532 | 0.0 | 3.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.06742 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 107 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 : 1126812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126812 -306.6183 -306.6183 -256.93002 -101.39496 -124.11121 -545.28388 -306.6183 0 1126900 -306.62246 -306.62246 14.706581 16.278394 24.58181 3.2595375 -306.62246 0 1127000 -306.62252 -306.62252 -0.64082981 -2.5801609 2.5886685 -1.9309971 -306.62252 0 1127100 -306.62252 -306.62252 -0.15597892 -0.14841404 -0.068319602 -0.25120313 -306.62252 0 1127200 -306.62252 -306.62252 -0.026120234 -0.021997599 -0.022002185 -0.034360919 -306.62252 0 1127300 -306.62252 -306.62252 0.00037613489 0.00047554349 0.00035688544 0.00029597572 -306.62252 0 1127318 -306.62252 -306.62252 0.00012430334 0.00015218073 2.9657354e-05 0.00019107194 -306.62252 0 Loop time of 0.470105 on 1 procs for 506 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.61830416 -306.6225244 -306.6225244 Force two-norm initial, final = 0.700569 3.81341e-07 Force max component initial, final = 0.644605 2.2592e-07 Final line search alpha, max atom move = 1 2.2592e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38171 | 0.38171 | 0.38171 | 0.0 | 81.20 Neigh | 0.035596 | 0.035596 | 0.035596 | 0.0 | 7.57 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 3.01 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.09 Other | | 0.03809 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1127318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127318 -306.66226 -306.66226 -209.8053 -102.38804 -123.57899 -403.44886 -306.66226 0 1127400 -306.66436 -306.66436 -3.0095224 -2.3913613 -1.2907609 -5.3464451 -306.66436 0 1127500 -306.66444 -306.66444 1.2308617 1.3311141 1.4921388 0.86933227 -306.66444 0 1127600 -306.66444 -306.66444 -0.045984826 0.077816846 -0.18830392 -0.027467402 -306.66444 0 1127700 -306.66444 -306.66444 -0.00037494477 -0.00092155002 -0.00019518778 -8.0964997e-06 -306.66444 0 1127800 -306.66444 -306.66444 -0.00057198926 -0.00044421193 -0.0007689819 -0.00050277394 -306.66444 0 1127900 -306.66444 -306.66444 -3.3657951e-07 -3.535228e-06 2.0796456e-06 4.4584388e-07 -306.66444 0 1128000 -306.66444 -306.66444 -7.2987631e-08 -4.0307541e-09 -1.1339382e-07 -1.0153832e-07 -306.66444 0 1128100 -306.66444 -306.66444 7.9630225e-09 7.2392417e-09 3.362047e-08 -1.6970645e-08 -306.66444 0 1128189 -306.66444 -306.66444 -2.0291346e-09 -3.0893568e-09 -1.4325385e-09 -1.5655085e-09 -306.66444 0 Loop time of 0.785108 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.662261958 -306.664442157 -306.664442157 Force two-norm initial, final = 0.533109 6.62718e-12 Force max component initial, final = 0.476766 3.64945e-12 Final line search alpha, max atom move = 1 3.64945e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66025 | 0.66025 | 0.66025 | 0.0 | 84.10 Neigh | 0.033596 | 0.033596 | 0.033596 | 0.0 | 4.28 Comm | 0.022964 | 0.022964 | 0.022964 | 0.0 | 2.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.06735 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1128189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128189 -306.68643 -306.68643 -147.62931 -100.06031 -115.41037 -227.41725 -306.68643 0 1128200 -306.68694 -306.68694 16.904077 -6.0170932 -3.4802644 60.209588 -306.68694 0 1128300 -306.68707 -306.68707 0.79293093 0.65269969 0.94064655 0.78544656 -306.68707 0 1128400 -306.68708 -306.68708 -0.44123386 0.051156329 -0.91694351 -0.45791441 -306.68708 0 1128500 -306.68708 -306.68708 -0.22533771 -0.021897681 0.09270222 -0.74681767 -306.68708 0 1128600 -306.68708 -306.68708 -0.037161052 -0.049312988 -0.037486178 -0.024683991 -306.68708 0 1128700 -306.68708 -306.68708 0.00087087332 0.00092854929 0.00031500577 0.0013690649 -306.68708 0 1128800 -306.68708 -306.68708 2.2998374e-05 1.8006107e-05 4.6852343e-05 4.1366729e-06 -306.68708 0 1128900 -306.68708 -306.68708 4.9958403e-08 -2.7487418e-06 9.6308048e-07 1.9355365e-06 -306.68708 0 1129000 -306.68708 -306.68708 -1.0470129e-09 4.7818701e-09 1.3064804e-08 -2.0987713e-08 -306.68708 0 1129007 -306.68708 -306.68708 -1.026456e-08 4.9023063e-09 -7.8158872e-09 -2.7880099e-08 -306.68708 0 Loop time of 0.697145 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.686434287 -306.687077049 -306.687077049 Force two-norm initial, final = 0.332963 3.49687e-11 Force max component initial, final = 0.268672 3.29375e-11 Final line search alpha, max atom move = 1 3.29375e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59992 | 0.59992 | 0.59992 | 0.0 | 86.05 Neigh | 0.016418 | 0.016418 | 0.016418 | 0.0 | 2.36 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.11 Other | | 0.06003 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129007 -306.68862 -306.68862 -74.202079 -83.424429 -99.922895 -39.258914 -306.68862 0 1129100 -306.68866 -306.68866 2.5259036 1.3501137 1.6447964 4.5828008 -306.68866 0 1129200 -306.68866 -306.68866 1.4548753 0.99265772 0.91538617 2.456582 -306.68866 0 1129300 -306.68866 -306.68866 0.96004431 1.0865565 1.439748 0.35382846 -306.68866 0 1129400 -306.68867 -306.68867 0.98177018 1.3501253 0.88659452 0.70859069 -306.68867 0 1129500 -306.68867 -306.68867 0.14052938 0.087140039 0.19117612 0.14327199 -306.68867 0 1129600 -306.68867 -306.68867 0.07639006 0.028490211 0.22846533 -0.027785362 -306.68867 0 1129700 -306.68867 -306.68867 0.072224171 -0.069491935 0.15695703 0.12920742 -306.68867 0 1129800 -306.68867 -306.68867 0.059428661 0.059299387 0.059965722 0.059020873 -306.68867 0 1129900 -306.68867 -306.68867 -0.0007370964 -0.00069102037 -0.00068675191 -0.00083351693 -306.68867 0 1130000 -306.68867 -306.68867 1.347493e-06 -6.3102947e-06 -5.2604883e-07 1.0878822e-05 -306.68867 0 1130100 -306.68867 -306.68867 3.0782276e-07 5.874283e-07 -2.360092e-07 5.7204919e-07 -306.68867 0 1130200 -306.68867 -306.68867 9.4641068e-08 1.1824734e-07 6.6542732e-08 9.9133126e-08 -306.68867 0 1130288 -306.68867 -306.68867 -8.1921418e-09 -1.2727043e-08 -3.0188352e-09 -8.8305474e-09 -306.68867 0 Loop time of 1.06521 on 1 procs for 1281 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.688617867 -306.688665717 -306.688665717 Force two-norm initial, final = 0.161835 1.96677e-11 Force max component initial, final = 0.118028 1.50323e-11 Final line search alpha, max atom move = 1 1.50323e-11 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93625 | 0.93625 | 0.93625 | 0.0 | 87.89 Neigh | 0.0044885 | 0.0044885 | 0.0044885 | 0.0 | 0.42 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 2.75 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.10 Other | | 0.09389 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130288 -306.67138 -306.67138 16.091559 -20.490857 -76.980809 145.74634 -306.67138 0 1130300 -306.67169 -306.67169 5.2419464 5.169236 6.5051142 4.0514891 -306.67169 0 1130400 -306.67176 -306.67176 3.1252085 0.58629008 4.31578 4.4735554 -306.67176 0 1130500 -306.67176 -306.67176 0.77759395 0.53362022 -0.78933397 2.5884956 -306.67176 0 1130600 -306.67176 -306.67176 -0.20208406 -0.10768493 -0.21307728 -0.28548999 -306.67176 0 1130700 -306.67176 -306.67176 -0.30509037 -0.44892237 -0.39754193 -0.068806818 -306.67176 0 1130800 -306.67176 -306.67176 -0.1092501 -0.1216248 0.083373201 -0.2894987 -306.67176 0 1130900 -306.67176 -306.67176 -0.022537046 -0.025635838 -0.037094578 -0.0048807224 -306.67176 0 1131000 -306.67176 -306.67176 -0.061099042 -0.073997193 -0.04310763 -0.066192302 -306.67176 0 1131003 -306.67176 -306.67176 0.018046034 0.015415587 0.020834761 0.017887753 -306.67176 0 Loop time of 0.62888 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 = -306.671377197 -306.671762915 -306.671762915 Force two-norm initial, final = 0.206932 3.76208e-05 Force max component initial, final = 0.172138 2.46115e-05 Final line search alpha, max atom move = 1 2.46115e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53544 | 0.53544 | 0.53544 | 0.0 | 85.14 Neigh | 0.020515 | 0.020515 | 0.020515 | 0.0 | 3.26 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 2.87 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.10 Other | | 0.05407 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1131003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131003 -306.64033 -306.64033 114.95482 91.513788 -49.352182 302.70286 -306.64033 0 1131100 -306.6416 -306.6416 -0.65348816 -0.28951457 -1.0509036 -0.62004631 -306.6416 0 1131200 -306.6416 -306.6416 -0.77054124 -0.64450923 -1.1655791 -0.50153538 -306.6416 0 1131300 -306.6416 -306.6416 -0.341074 -0.64303477 0.040205923 -0.42039316 -306.6416 0 1131400 -306.64161 -306.64161 0.02455049 0.007580708 0.021075314 0.044995449 -306.64161 0 1131500 -306.64161 -306.64161 0.016504186 0.010277506 0.0194922 0.01974285 -306.64161 0 1131600 -306.64161 -306.64161 -0.003164803 -0.0036480664 -0.0036713435 -0.0021749992 -306.64161 0 1131700 -306.64161 -306.64161 -9.2221655e-05 -4.8505988e-05 -4.7709882e-05 -0.0001804491 -306.64161 0 1131800 -306.64161 -306.64161 7.3622055e-08 -6.8419525e-07 -4.6160977e-07 1.3666712e-06 -306.64161 0 1131900 -306.64161 -306.64161 -2.5167897e-09 -6.612236e-10 2.7885154e-09 -9.6776609e-09 -306.64161 0 1131950 -306.64161 -306.64161 1.6825297e-11 2.6826118e-09 -5.2419738e-09 2.6098379e-09 -306.64161 0 Loop time of 0.824632 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.64032906 -306.641605739 -306.641605739 Force two-norm initial, final = 0.395952 7.95895e-12 Force max component initial, final = 0.357523 6.19355e-12 Final line search alpha, max atom move = 1 6.19355e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71652 | 0.71652 | 0.71652 | 0.0 | 86.89 Neigh | 0.011334 | 0.011334 | 0.011334 | 0.0 | 1.37 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 2.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.10 Other | | 0.07283 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1131950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131950 -306.60197 -306.60197 198.67173 214.60752 -23.381157 404.78884 -306.60197 0 1132000 -306.60402 -306.60402 8.604047 12.682176 37.968224 -24.838259 -306.60402 0 1132100 -306.60411 -306.60411 -1.8418905 -2.5772615 -2.0726982 -0.87571176 -306.60411 0 1132200 -306.60411 -306.60411 -1.1782017 -1.0719751 -2.6215804 0.1589503 -306.60411 0 1132300 -306.60411 -306.60411 -0.68718174 -1.0934814 -1.3461189 0.37805511 -306.60411 0 1132400 -306.60411 -306.60411 -0.00038774186 0.099589915 -0.048752117 -0.052001023 -306.60411 0 1132500 -306.60411 -306.60411 -0.0031657889 -0.011288326 -0.01986565 0.021656609 -306.60411 0 1132600 -306.60411 -306.60411 -0.01116252 -0.0076158181 -0.010933685 -0.014938058 -306.60411 0 1132700 -306.60411 -306.60411 0.00079694795 -0.0022762432 0.0011659739 0.0035011131 -306.60411 0 1132800 -306.60411 -306.60411 -3.4883321e-07 1.3435131e-06 -2.9801569e-06 5.9014427e-07 -306.60411 0 1132870 -306.60411 -306.60411 1.485976e-06 8.6687416e-07 1.7852018e-06 1.805852e-06 -306.60411 0 Loop time of 0.797039 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.601972775 -306.604110081 -306.604110081 Force two-norm initial, final = 0.56245 3.19632e-09 Force max component initial, final = 0.478167 2.13298e-09 Final line search alpha, max atom move = 1 2.13298e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68351 | 0.68351 | 0.68351 | 0.0 | 85.76 Neigh | 0.021232 | 0.021232 | 0.021232 | 0.0 | 2.66 Comm | 0.023219 | 0.023219 | 0.023219 | 0.0 | 2.91 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.06812 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1132870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132870 -306.56159 -306.56159 250.18136 304.85652 -5.8301293 451.51768 -306.56159 0 1132900 -306.56391 -306.56391 -20.904909 -20.459065 35.858461 -78.114124 -306.56391 0 1133000 -306.56415 -306.56415 -1.6123577 0.095823588 2.0114574 -6.9443541 -306.56415 0 1133100 -306.56415 -306.56415 -0.10015359 -0.11946637 -0.046998843 -0.13399557 -306.56415 0 1133200 -306.56415 -306.56415 -0.006944746 -0.00478563 -0.0064728056 -0.0095758024 -306.56415 0 1133300 -306.56415 -306.56415 -0.00016786997 -0.00014239476 -0.00019234164 -0.00016887353 -306.56415 0 1133400 -306.56415 -306.56415 -5.0488375e-07 -5.4665165e-07 -5.1511202e-07 -4.5288757e-07 -306.56415 0 1133500 -306.56415 -306.56415 2.6606411e-10 -1.322673e-09 -1.6039872e-09 3.7248526e-09 -306.56415 0 1133581 -306.56415 -306.56415 -2.688929e-09 -2.1779783e-09 -3.2046633e-09 -2.6841454e-09 -306.56415 0 Loop time of 0.624293 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.561590789 -306.564152275 -306.564152275 Force two-norm initial, final = 0.663717 6.97222e-12 Force max component initial, final = 0.533501 3.78892e-12 Final line search alpha, max atom move = 1 3.78892e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53039 | 0.53039 | 0.53039 | 0.0 | 84.96 Neigh | 0.02179 | 0.02179 | 0.02179 | 0.0 | 3.49 Comm | 0.018316 | 0.018316 | 0.018316 | 0.0 | 2.93 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.10 Other | | 0.05299 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1133581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133581 -306.52275 -306.52275 271.3399 344.96474 8.1118496 460.94312 -306.52275 0 1133600 -306.52489 -306.52489 79.674472 165.34587 99.865902 -26.188353 -306.52489 0 1133700 -306.52526 -306.52526 -2.0577157 -1.957247 -1.896364 -2.3195361 -306.52526 0 1133800 -306.52526 -306.52526 1.8623983 1.5270263 3.3673992 0.69276934 -306.52526 0 1133900 -306.52526 -306.52526 1.1083169 1.1496678 0.51281981 1.6624632 -306.52526 0 1134000 -306.52527 -306.52527 0.0098072659 0.03999235 -0.0816876 0.071117048 -306.52527 0 1134100 -306.52527 -306.52527 0.0070324975 0.00044837061 0.012043713 0.0086054094 -306.52527 0 1134200 -306.52527 -306.52527 0.00072405438 0.0014420278 -1.8748093e-05 0.00074888343 -306.52527 0 1134225 -306.52527 -306.52527 -0.001719468 -0.0014825412 -0.002061027 -0.0016148357 -306.52527 0 Loop time of 0.567997 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.52275055 -306.525265458 -306.525265458 Force two-norm initial, final = 0.697757 3.57922e-06 Force max component initial, final = 0.544815 2.43767e-06 Final line search alpha, max atom move = 1 2.43767e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48282 | 0.48282 | 0.48282 | 0.0 | 85.00 Neigh | 0.020822 | 0.020822 | 0.020822 | 0.0 | 3.67 Comm | 0.016086 | 0.016086 | 0.016086 | 0.0 | 2.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.11 Other | | 0.04747 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1134225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134225 -306.48789 -306.48789 266.86252 335.50836 19.264323 445.81489 -306.48789 0 1134300 -306.48989 -306.48989 -16.920461 -26.235297 -8.8751062 -15.650979 -306.48989 0 1134400 -306.49 -306.49 19.636726 9.5882148 28.073745 21.248219 -306.49 0 1134500 -306.49002 -306.49002 1.5629581 2.9045685 0.75517875 1.029127 -306.49002 0 1134600 -306.49002 -306.49002 0.12800976 -0.080050804 0.80439186 -0.34031177 -306.49002 0 1134700 -306.49002 -306.49002 0.032174945 0.035335407 0.031783459 0.02940597 -306.49002 0 1134759 -306.49002 -306.49002 -0.0022011522 -0.00041909193 -0.0057742532 -0.00041011133 -306.49002 0 Loop time of 0.471783 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 = -306.487885092 -306.490020086 -306.490020086 Force two-norm initial, final = 0.673319 7.04529e-06 Force max component initial, final = 0.527126 6.83188e-06 Final line search alpha, max atom move = 1 6.83188e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39432 | 0.39432 | 0.39432 | 0.0 | 83.58 Neigh | 0.024644 | 0.024644 | 0.024644 | 0.0 | 5.22 Comm | 0.013718 | 0.013718 | 0.013718 | 0.0 | 2.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.09 Other | | 0.03857 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1134759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134759 -306.45868 -306.45868 240.38002 282.08081 25.142045 413.9172 -306.45868 0 1134800 -306.46014 -306.46014 -37.502023 -70.912137 -29.967171 -11.62676 -306.46014 0 1134900 -306.46027 -306.46027 -0.27174029 0.22320921 -0.61751714 -0.42091293 -306.46027 0 1135000 -306.46027 -306.46027 -0.048441487 -0.43809853 0.11434673 0.17842733 -306.46027 0 1135100 -306.46027 -306.46027 -0.0068242961 -0.0054977066 -0.0029509829 -0.012024199 -306.46027 0 1135200 -306.46027 -306.46027 -0.00061092818 -0.00071498957 -0.00047418524 -0.00064360973 -306.46027 0 1135300 -306.46027 -306.46027 -0.00016531616 -0.00052441504 -0.00064639153 0.0006748581 -306.46027 0 1135354 -306.46027 -306.46027 -0.00010094631 -5.7272258e-05 -8.8448919e-05 -0.00015711777 -306.46027 0 Loop time of 0.548875 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.45868101 -306.460274651 -306.460274651 Force two-norm initial, final = 0.602029 2.26013e-07 Force max component initial, final = 0.489594 1.85843e-07 Final line search alpha, max atom move = 1 1.85843e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4638 | 0.4638 | 0.4638 | 0.0 | 84.50 Neigh | 0.0216 | 0.0216 | 0.0216 | 0.0 | 3.94 Comm | 0.015619 | 0.015619 | 0.015619 | 0.0 | 2.85 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04723 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1135354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135354 -306.43618 -306.43618 192.03123 188.71508 24.745431 362.6332 -306.43618 0 1135400 -306.4371 -306.4371 14.318474 15.246717 13.045124 14.663582 -306.4371 0 1135500 -306.43719 -306.43719 -0.35553247 -0.3679213 -0.35051903 -0.34815708 -306.43719 0 1135600 -306.43719 -306.43719 -0.017619621 0.021428465 0.043902568 -0.1181899 -306.43719 0 1135700 -306.43719 -306.43719 -0.012313288 -0.00055033735 -0.073229501 0.036839976 -306.43719 0 1135800 -306.43719 -306.43719 0.0019656961 0.0025126925 -0.0012264933 0.004610889 -306.43719 0 1135900 -306.43719 -306.43719 0.0014391688 0.0017209741 0.0047856374 -0.0021891052 -306.43719 0 1136000 -306.43719 -306.43719 -0.0010485546 -0.00037013636 -0.00096286787 -0.0018126595 -306.43719 0 1136095 -306.43719 -306.43719 -5.1666763e-06 2.9104744e-06 -1.1446301e-05 -6.9642019e-06 -306.43719 0 Loop time of 0.653417 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.436181644 -306.43718708 -306.43718708 Force two-norm initial, final = 0.489361 2.56577e-08 Force max component initial, final = 0.429087 1.35505e-08 Final line search alpha, max atom move = 1 1.35505e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55562 | 0.55562 | 0.55562 | 0.0 | 85.03 Neigh | 0.023324 | 0.023324 | 0.023324 | 0.0 | 3.57 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.84 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.10 Other | | 0.05515 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1136095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136095 -306.42049 -306.42049 118.28563 56.024415 20.872448 277.96002 -306.42049 0 1136100 -306.42063 -306.42063 127.2301 79.036808 23.618574 279.03493 -306.42063 0 1136200 -306.42095 -306.42095 -4.3916969 4.9517235 -11.719806 -6.4070078 -306.42095 0 1136300 -306.42096 -306.42096 -0.20038808 -0.19348744 -0.04872341 -0.3589534 -306.42096 0 1136400 -306.42096 -306.42096 -0.072259832 -0.16253253 -0.13390683 0.079659867 -306.42096 0 1136500 -306.42096 -306.42096 0.014057028 0.013761606 0.015643888 0.012765589 -306.42096 0 1136513 -306.42096 -306.42096 -0.0010486726 -0.00083978683 0.00089684899 -0.0032030799 -306.42096 0 Loop time of 0.396722 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.420490523 -306.420956258 -306.420956258 Force two-norm initial, final = 0.338392 1.67389e-05 Force max component initial, final = 0.328996 3.7907e-06 Final line search alpha, max atom move = 1 3.7907e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32988 | 0.32988 | 0.32988 | 0.0 | 83.15 Neigh | 0.02081 | 0.02081 | 0.02081 | 0.0 | 5.25 Comm | 0.011521 | 0.011521 | 0.011521 | 0.0 | 2.90 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.10 Other | | 0.03402 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1136513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136513 -306.41088 -306.41088 29.165167 -95.753035 16.737141 166.51139 -306.41088 0 1136600 -306.41105 -306.41105 0.34605885 0.40536853 0.66585787 -0.033049857 -306.41105 0 1136700 -306.41106 -306.41106 0.50542848 0.48621839 0.54670365 0.48336338 -306.41106 0 1136800 -306.41106 -306.41106 -0.027384935 -0.06058018 -0.049785435 0.02821081 -306.41106 0 1136900 -306.41106 -306.41106 -0.0031556342 -0.01454195 0.007361684 -0.0022866362 -306.41106 0 1137000 -306.41106 -306.41106 4.5972134e-07 1.4626375e-06 4.0603627e-06 -4.1438362e-06 -306.41106 0 1137070 -306.41106 -306.41106 -2.3723636e-08 -3.2878698e-08 4.2181438e-09 -4.2510354e-08 -306.41106 0 Loop time of 0.480824 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.410875035 -306.411059494 -306.411059494 Force two-norm initial, final = 0.230569 6.91364e-10 Force max component initial, final = 0.197123 1.3541e-10 Final line search alpha, max atom move = 1 1.3541e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40583 | 0.40583 | 0.40583 | 0.0 | 84.40 Neigh | 0.020872 | 0.020872 | 0.020872 | 0.0 | 4.34 Comm | 0.013728 | 0.013728 | 0.013728 | 0.0 | 2.86 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.03983 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1137070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137070 -306.40671 -306.40671 -56.088627 -231.82276 14.513317 49.04356 -306.40671 0 1137100 -306.40701 -306.40701 0.36802033 -0.32448076 0.97246638 0.45607538 -306.40701 0 1137200 -306.40701 -306.40701 -0.22957006 0.021460488 -0.44575102 -0.26441965 -306.40701 0 1137300 -306.40701 -306.40701 -0.13296201 -0.14503884 -0.11893798 -0.13490921 -306.40701 0 1137400 -306.40701 -306.40701 -0.048849851 -0.058350607 -0.038120531 -0.050078413 -306.40701 0 1137500 -306.40701 -306.40701 -0.0010843272 -0.0055186317 -0.002141915 0.0044075652 -306.40701 0 1137600 -306.40701 -306.40701 0.0054633725 0.0058469448 0.002744857 0.0077983158 -306.40701 0 1137700 -306.40701 -306.40701 -9.4596851e-05 8.9339606e-05 -7.6508633e-05 -0.00029662153 -306.40701 0 1137800 -306.40701 -306.40701 -9.6241862e-09 -1.198596e-08 4.4782992e-08 -6.1669591e-08 -306.40701 0 1137900 -306.40701 -306.40701 -8.958217e-09 -1.4172259e-08 -3.6344063e-09 -9.0679853e-09 -306.40701 0 1137927 -306.40701 -306.40701 -1.5038738e-08 -1.0157224e-08 -1.7199779e-08 -1.775921e-08 -306.40701 0 Loop time of 0.718796 on 1 procs for 857 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.406712965 -306.407013552 -306.407013552 Force two-norm initial, final = 0.287558 3.20671e-11 Force max component initial, final = 0.274455 2.10204e-11 Final line search alpha, max atom move = 1 2.10204e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63385 | 0.63385 | 0.63385 | 0.0 | 88.18 Neigh | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.29 Comm | 0.019517 | 0.019517 | 0.019517 | 0.0 | 2.72 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.10 Other | | 0.06238 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1137927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137927 -306.40803 -306.40803 -123.62464 -324.79905 16.923222 -62.998086 -306.40803 0 1138000 -306.40879 -306.40879 1.3802906 0.0060988161 2.087593 2.04718 -306.40879 0 1138100 -306.4088 -306.4088 0.67965655 0.83220589 0.50682584 0.69993791 -306.4088 0 1138200 -306.4088 -306.4088 0.26226478 0.430043 0.12220684 0.23454451 -306.4088 0 1138300 -306.4088 -306.4088 0.54115412 1.1459504 -0.50170837 0.97922036 -306.4088 0 1138400 -306.4088 -306.4088 -0.10192827 -0.27084277 0.019751809 -0.054693845 -306.4088 0 1138500 -306.4088 -306.4088 0.10969793 0.090255294 0.16924207 0.069596422 -306.4088 0 1138600 -306.4088 -306.4088 0.032679499 -0.12674189 0.20634267 0.018437719 -306.4088 0 1138700 -306.4088 -306.4088 0.0046589731 -0.0012018747 0.018668773 -0.003489979 -306.4088 0 1138800 -306.4088 -306.4088 2.451655e-05 -0.00011636692 0.00054052603 -0.00035060946 -306.4088 0 1138900 -306.4088 -306.4088 -6.907223e-07 -6.3198196e-07 -3.552541e-06 2.1123561e-06 -306.4088 0 1138930 -306.4088 -306.4088 -1.2743155e-07 2.1537841e-07 -4.1383001e-06 3.540627e-06 -306.4088 0 Loop time of 0.875281 on 1 procs for 1003 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.408034576 -306.408796684 -306.408796684 Force two-norm initial, final = 0.402136 1.35511e-08 Force max component initial, final = 0.384493 4.89676e-09 Final line search alpha, max atom move = 1 4.89676e-09 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76312 | 0.76312 | 0.76312 | 0.0 | 87.19 Neigh | 0.0094581 | 0.0094581 | 0.0094581 | 0.0 | 1.08 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 2.75 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.11 Other | | 0.07756 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1138930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138930 -306.41528 -306.41528 -164.92617 -357.24507 23.169478 -160.70292 -306.41528 0 1139000 -306.41663 -306.41663 -1.0443663 -0.93669619 -1.9371013 -0.25930143 -306.41663 0 1139100 -306.41667 -306.41667 -0.86121689 -1.0389123 -0.50302182 -1.0417165 -306.41667 0 1139200 -306.41667 -306.41667 -0.60282198 -0.36847194 -0.92871192 -0.51128209 -306.41667 0 1139300 -306.41667 -306.41667 0.03260549 -0.72749378 -0.2674658 1.092776 -306.41667 0 1139400 -306.41667 -306.41667 -0.21386009 -0.21008458 -0.38422138 -0.047274313 -306.41667 0 1139500 -306.41667 -306.41667 -0.028418591 -0.026576596 -0.048084547 -0.01059463 -306.41667 0 1139600 -306.41667 -306.41667 -0.078464503 -0.16232262 -0.048237753 -0.024833135 -306.41667 0 1139700 -306.41667 -306.41667 -0.00079494913 -0.0042274045 -0.0055160205 0.0073585776 -306.41667 0 1139800 -306.41667 -306.41667 -0.00024175786 -0.00027321591 -0.0002347406 -0.00021731705 -306.41667 0 1139809 -306.41667 -306.41667 -0.00047600665 -0.00088391859 -0.000328536 -0.00021556537 -306.41667 0 Loop time of 0.773998 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 = -306.415277174 -306.416668169 -306.416668169 Force two-norm initial, final = 0.477275 1.15948e-06 Force max component initial, final = 0.422805 1.04622e-06 Final line search alpha, max atom move = 1 1.04622e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66078 | 0.66078 | 0.66078 | 0.0 | 85.37 Neigh | 0.02286 | 0.02286 | 0.02286 | 0.0 | 2.95 Comm | 0.022761 | 0.022761 | 0.022761 | 0.0 | 2.94 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Other | | 0.06662 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1139809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139809 -306.42869 -306.42869 -174.72553 -323.11142 31.190989 -232.25614 -306.42869 0 1139900 -306.43054 -306.43054 -8.5609632 10.143028 -28.248341 -7.5775764 -306.43054 0 1140000 -306.43059 -306.43059 0.8898249 2.9809694 -0.37382221 0.062327523 -306.43059 0 1140100 -306.43059 -306.43059 0.034761546 -0.055302658 0.0066236744 0.15296362 -306.43059 0 1140200 -306.43059 -306.43059 0.013650522 -0.0076919279 0.041818307 0.0068251869 -306.43059 0 1140240 -306.43059 -306.43059 0.034877625 0.054211309 0.031058841 0.019362724 -306.43059 0 Loop time of 0.378742 on 1 procs for 431 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.428690815 -306.43059348 -306.43059348 Force two-norm initial, final = 0.487398 7.84832e-05 Force max component initial, final = 0.382279 6.41353e-05 Final line search alpha, max atom move = 1 6.41353e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31362 | 0.31362 | 0.31362 | 0.0 | 82.81 Neigh | 0.020756 | 0.020756 | 0.020756 | 0.0 | 5.48 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 3.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.10 Other | | 0.03211 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1140240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140240 -306.44736 -306.44736 -151.26325 -231.58844 40.290265 -262.49156 -306.44736 0 1140300 -306.4491 -306.4491 -16.780946 -42.788556 17.976818 -25.5311 -306.4491 0 1140400 -306.44931 -306.44931 -1.9749189 0.97285358 -2.4423449 -4.4552654 -306.44931 0 1140500 -306.44931 -306.44931 0.45579919 0.045824019 0.98475229 0.33682125 -306.44931 0 1140600 -306.44932 -306.44932 0.023419299 -0.020090758 -0.083567036 0.17391569 -306.44932 0 1140700 -306.44932 -306.44932 -0.0027672692 -0.041697339 0.086515278 -0.053119747 -306.44932 0 1140800 -306.44932 -306.44932 0.010460857 -0.0031121039 0.02423409 0.010260587 -306.44932 0 1140900 -306.44932 -306.44932 -0.15214035 -0.24558599 -0.061700297 -0.14913475 -306.44932 0 1141000 -306.44932 -306.44932 0.0021306604 0.0027846017 0.0022901061 0.0013172733 -306.44932 0 1141013 -306.44932 -306.44932 0.010798285 0.0093031373 0.011371269 0.011720448 -306.44932 0 Loop time of 0.679683 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.447358918 -306.449315305 -306.449315305 Force two-norm initial, final = 0.432941 2.23117e-05 Force max component initial, final = 0.310437 1.38626e-05 Final line search alpha, max atom move = 1 1.38626e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57004 | 0.57004 | 0.57004 | 0.0 | 83.87 Neigh | 0.029093 | 0.029093 | 0.029093 | 0.0 | 4.28 Comm | 0.020227 | 0.020227 | 0.020227 | 0.0 | 2.98 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.10 Other | | 0.05953 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141013 -306.46792 -306.46792 -96.071596 -108.33239 55.585729 -235.46812 -306.46792 0 1141100 -306.46925 -306.46925 14.793415 0.5462579 20.49892 23.335068 -306.46925 0 1141200 -306.46929 -306.46929 -7.3327632 -5.9634892 -9.7886749 -6.2461255 -306.46929 0 1141300 -306.46929 -306.46929 0.21333095 0.32666864 0.12651316 0.18681106 -306.46929 0 1141400 -306.46929 -306.46929 0.011865137 0.011487039 0.012706614 0.011401757 -306.46929 0 1141500 -306.46929 -306.46929 -0.00075385943 -0.00091774275 -0.0007245581 -0.00061927743 -306.46929 0 1141600 -306.46929 -306.46929 3.7560425e-05 5.456072e-05 3.8118391e-05 2.0002165e-05 -306.46929 0 1141700 -306.46929 -306.46929 1.0447237e-08 7.9790342e-09 1.1351561e-09 2.2227522e-08 -306.46929 0 1141796 -306.46929 -306.46929 6.8448784e-10 2.7986752e-09 6.4033146e-10 -1.3855432e-09 -306.46929 0 Loop time of 0.703536 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 = -306.467915223 -306.469293546 -306.469293546 Force two-norm initial, final = 0.327907 4.98473e-12 Force max component initial, final = 0.278372 3.30786e-12 Final line search alpha, max atom move = 1 3.30786e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58897 | 0.58897 | 0.58897 | 0.0 | 83.72 Neigh | 0.030231 | 0.030231 | 0.030231 | 0.0 | 4.30 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 2.99 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.06243 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1141796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141796 -306.48438 -306.48438 -20.741574 10.245907 73.154223 -145.62485 -306.48438 0 1141800 -306.48457 -306.48457 200.40436 196.79293 141.10012 263.32001 -306.48457 0 1141900 -306.48487 -306.48487 -2.9313441 -2.9791874 -3.3627701 -2.4520748 -306.48487 0 1142000 -306.48487 -306.48487 -0.63861866 -0.42952534 -0.500294 -0.98603665 -306.48487 0 1142100 -306.48487 -306.48487 -1.2648039 -1.4314731 -1.0780698 -1.2848688 -306.48487 0 1142200 -306.48487 -306.48487 0.13492747 0.22096027 -0.021535087 0.20535724 -306.48487 0 1142300 -306.48487 -306.48487 0.1087825 0.20939992 -0.087371916 0.20431949 -306.48487 0 1142400 -306.48487 -306.48487 0.021284446 0.0072814203 0.0046428816 0.051929037 -306.48487 0 1142486 -306.48487 -306.48487 0.0098101088 0.017643379 0.0087566135 0.0030303338 -306.48487 0 Loop time of 0.599407 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 = -306.48437648 -306.484873275 -306.484873275 Force two-norm initial, final = 0.201208 3.62564e-05 Force max component initial, final = 0.172111 2.08487e-05 Final line search alpha, max atom move = 1 2.08487e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49606 | 0.49606 | 0.49606 | 0.0 | 82.76 Neigh | 0.032917 | 0.032917 | 0.032917 | 0.0 | 5.49 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 3.09 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.05116 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1142486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142486 -306.49044 -306.49044 56.3073 86.870324 88.005357 -5.9537819 -306.49044 0 1142500 -306.49047 -306.49047 0.42409724 1.661101 1.7083833 -2.0971926 -306.49047 0 1142600 -306.49048 -306.49048 -0.90864345 -0.99799772 -0.87896937 -0.84896325 -306.49048 0 1142700 -306.49048 -306.49048 0.0083029153 0.0051537559 -0.013413008 0.033167998 -306.49048 0 1142800 -306.49048 -306.49048 0.05058155 0.041460738 0.068826867 0.041457046 -306.49048 0 1142900 -306.49048 -306.49048 -0.029991705 -0.028148317 -0.032665606 -0.029161192 -306.49048 0 1142904 -306.49048 -306.49048 0.024476711 0.042118645 0.01838653 0.012924957 -306.49048 0 Loop time of 0.378067 on 1 procs for 418 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.490437798 -306.490481915 -306.490481915 Force two-norm initial, final = 0.147296 5.68141e-05 Force max component initial, final = 0.103999 4.97729e-05 Final line search alpha, max atom move = 1 4.97729e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32147 | 0.32147 | 0.32147 | 0.0 | 85.03 Neigh | 0.010253 | 0.010253 | 0.010253 | 0.0 | 2.71 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 3.03 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.11 Other | | 0.03438 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1142904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142904 -306.48258 -306.48258 126.65692 123.01419 99.75044 157.20614 -306.48258 0 1143000 -306.48319 -306.48319 5.9320619 2.4948815 9.1268119 6.1744924 -306.48319 0 1143100 -306.48319 -306.48319 -0.58577504 -1.1987167 -0.53984994 -0.018758462 -306.48319 0 1143200 -306.48319 -306.48319 -0.35510188 -0.088448631 -0.32975716 -0.64709983 -306.48319 0 1143300 -306.48319 -306.48319 -0.036313204 -0.02987554 -0.067621244 -0.01144283 -306.48319 0 1143400 -306.48319 -306.48319 0.11190021 0.12081981 0.024438785 0.19044204 -306.48319 0 1143500 -306.48319 -306.48319 0.026506064 0.024922727 0.0087521968 0.045843267 -306.48319 0 1143531 -306.48319 -306.48319 0.008649584 0.01137103 -0.00060863899 0.015186361 -306.48319 0 Loop time of 0.550264 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.482581022 -306.483192718 -306.483192718 Force two-norm initial, final = 0.273033 3.34462e-05 Force max component initial, final = 0.185789 1.7948e-05 Final line search alpha, max atom move = 1 1.7948e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46534 | 0.46534 | 0.46534 | 0.0 | 84.57 Neigh | 0.017904 | 0.017904 | 0.017904 | 0.0 | 3.25 Comm | 0.016852 | 0.016852 | 0.016852 | 0.0 | 3.06 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.04951 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1143531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143531 -306.46216 -306.46216 182.7747 133.38429 107.97366 306.96616 -306.46216 0 1143600 -306.46417 -306.46417 -4.6243601 -7.0838853 -2.357082 -4.4321129 -306.46417 0 1143700 -306.4643 -306.4643 -12.165723 -9.7944292 -14.947309 -11.755431 -306.4643 0 1143800 -306.46431 -306.46431 0.20032672 0.38597446 -0.070914289 0.28592 -306.46431 0 1143900 -306.46431 -306.46431 -0.0053009288 -0.0025609627 -0.013447991 0.00010616686 -306.46431 0 1144000 -306.46431 -306.46431 1.4295925e-05 2.8122753e-05 -5.0347045e-05 6.5112067e-05 -306.46431 0 1144100 -306.46431 -306.46431 1.620925e-05 1.4887432e-05 1.1805119e-05 2.19352e-05 -306.46431 0 1144200 -306.46431 -306.46431 -6.4853951e-09 -1.2757174e-07 4.2796717e-07 -3.1985161e-07 -306.46431 0 1144273 -306.46431 -306.46431 -1.1676562e-08 -4.0154408e-09 -5.4888466e-09 -2.5525399e-08 -306.46431 0 Loop time of 0.654759 on 1 procs for 742 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.462158499 -306.464305715 -306.464305715 Force two-norm initial, final = 0.436742 3.1717e-11 Force max component initial, final = 0.362866 3.01714e-11 Final line search alpha, max atom move = 1 3.01714e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54588 | 0.54588 | 0.54588 | 0.0 | 83.37 Neigh | 0.030255 | 0.030255 | 0.030255 | 0.0 | 4.62 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 3.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.10 Other | | 0.05748 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1144273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144273 -306.43445 -306.43445 214.52935 125.13724 110.22854 408.22228 -306.43445 0 1144300 -306.43774 -306.43774 27.453296 8.9733439 43.491149 29.895396 -306.43774 0 1144400 -306.4383 -306.4383 2.099479 4.0555017 -0.22337536 2.4663107 -306.4383 0 1144500 -306.43831 -306.43831 0.50030015 -0.10452474 1.002413 0.60301218 -306.43831 0 1144600 -306.43831 -306.43831 0.29059997 -0.37878587 0.78427498 0.4663108 -306.43831 0 1144700 -306.43831 -306.43831 0.22485673 0.23648238 0.2464972 0.19159061 -306.43831 0 1144800 -306.43831 -306.43831 0.0013894083 0.0032853012 -0.0027212848 0.0036042085 -306.43831 0 1144900 -306.43831 -306.43831 0.01497336 0.01539756 0.014801386 0.014721132 -306.43831 0 1145000 -306.43831 -306.43831 -7.4973776e-06 -0.00040262245 0.00027966785 0.00010046247 -306.43831 0 1145100 -306.43831 -306.43831 3.7997452e-08 1.3113293e-06 -6.6167157e-07 -5.3566539e-07 -306.43831 0 1145200 -306.43831 -306.43831 -7.7774703e-09 1.8101411e-08 -4.979254e-08 8.3587179e-09 -306.43831 0 1145283 -306.43831 -306.43831 1.9476104e-08 1.7203006e-08 3.6244064e-08 4.981241e-09 -306.43831 0 Loop time of 0.88813 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.4344481 -306.438309749 -306.438309749 Force two-norm initial, final = 0.553084 4.90793e-11 Force max component initial, final = 0.482747 4.28807e-11 Final line search alpha, max atom move = 1 4.28807e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75475 | 0.75475 | 0.75475 | 0.0 | 84.98 Neigh | 0.024278 | 0.024278 | 0.024278 | 0.0 | 2.73 Comm | 0.027071 | 0.027071 | 0.027071 | 0.0 | 3.05 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.11 Other | | 0.08088 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145283 -306.40538 -306.40538 219.35116 106.06021 105.25174 446.74152 -306.40538 0 1145300 -306.40938 -306.40938 -33.650962 -81.931446 -39.970937 20.949497 -306.40938 0 1145400 -306.41024 -306.41024 0.80412488 2.0443234 -0.083833662 0.45188487 -306.41024 0 1145500 -306.41028 -306.41028 0.2070455 1.5247285 1.160983 -2.0645751 -306.41028 0 1145600 -306.41028 -306.41028 -0.046139086 -0.087761705 -0.022960223 -0.027695328 -306.41028 0 1145700 -306.41028 -306.41028 0.034723794 0.032711523 0.016069258 0.055390601 -306.41028 0 1145800 -306.41028 -306.41028 0.00029741178 0.00030300033 0.00030126194 0.00028797306 -306.41028 0 1145900 -306.41028 -306.41028 7.1979279e-06 -5.1500228e-06 0.00011531238 -8.8568578e-05 -306.41028 0 1146000 -306.41028 -306.41028 -1.0363564e-05 -1.6302171e-06 -1.949632e-05 -9.9641545e-06 -306.41028 0 1146035 -306.41028 -306.41028 -8.5223662e-08 1.5347019e-06 -4.5676596e-06 2.7772867e-06 -306.41028 0 Loop time of 0.63272 on 1 procs for 752 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.405384873 -306.410278309 -306.410278309 Force two-norm initial, final = 0.597396 6.6095e-09 Force max component initial, final = 0.528546 5.40652e-09 Final line search alpha, max atom move = 1 5.40652e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54109 | 0.54109 | 0.54109 | 0.0 | 85.52 Neigh | 0.015886 | 0.015886 | 0.015886 | 0.0 | 2.51 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 3.01 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.11 Other | | 0.05582 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1146035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146035 -306.37886 -306.37886 204.27645 83.286977 94.959617 434.58277 -306.37886 0 1146100 -306.38366 -306.38366 13.541022 15.109589 12.680666 12.832811 -306.38366 0 1146200 -306.38387 -306.38387 0.085224386 0.39976139 0.57653861 -0.72062684 -306.38387 0 1146300 -306.38387 -306.38387 -0.085406657 0.027839532 0.16509749 -0.44915699 -306.38387 0 1146400 -306.38387 -306.38387 -0.058690395 -0.59843733 0.42409839 -0.0017322457 -306.38387 0 1146500 -306.38387 -306.38387 -0.061466287 -0.063380446 -0.10064403 -0.020374385 -306.38387 0 1146600 -306.38387 -306.38387 -0.0022070224 -0.0052685953 -0.0097529684 0.0084004964 -306.38387 0 1146700 -306.38387 -306.38387 -0.0010971538 -0.0024890935 -0.0022305621 0.0014281942 -306.38387 0 1146800 -306.38387 -306.38387 -0.0012957327 -0.0013518964 -0.0011372225 -0.0013980792 -306.38387 0 1146809 -306.38387 -306.38387 1.3339401e-05 1.3812743e-05 -0.00012156752 0.00014777298 -306.38387 0 Loop time of 0.678845 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.378855377 -306.383872625 -306.383872625 Force two-norm initial, final = 0.581717 2.81407e-07 Force max component initial, final = 0.514406 1.749e-07 Final line search alpha, max atom move = 1 1.749e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5718 | 0.5718 | 0.5718 | 0.0 | 84.23 Neigh | 0.025613 | 0.025613 | 0.025613 | 0.0 | 3.77 Comm | 0.020148 | 0.020148 | 0.020148 | 0.0 | 2.97 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.10 Other | | 0.06046 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146809 -306.35643 -306.35643 179.51921 61.456032 79.799517 397.30207 -306.35643 0 1146900 -306.36095 -306.36095 -1.5976072 2.6295423 -4.029218 -3.3931458 -306.36095 0 1147000 -306.36097 -306.36097 -1.2013189 -1.5757716 -0.48665841 -1.5415266 -306.36097 0 1147100 -306.36097 -306.36097 0.093733362 -0.37957847 0.20836671 0.45241185 -306.36097 0 1147200 -306.36097 -306.36097 0.01502822 0.020010282 0.0025366942 0.022537685 -306.36097 0 1147300 -306.36097 -306.36097 3.3123238e-05 -0.0023202973 0.0081654813 -0.0057458143 -306.36097 0 1147400 -306.36097 -306.36097 0.0011756134 -0.00052158711 0.0019840977 0.0020643296 -306.36097 0 1147500 -306.36097 -306.36097 -5.6771719e-06 -6.2620347e-06 -7.2118355e-06 -3.5576457e-06 -306.36097 0 1147600 -306.36097 -306.36097 -1.5096963e-08 -2.3576269e-08 -1.8665801e-08 -3.0488183e-09 -306.36097 0 1147605 -306.36097 -306.36097 1.5036793e-07 -2.4840266e-08 2.5643714e-07 2.1950692e-07 -306.36097 0 Loop time of 0.68428 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356431195 -306.360971016 -306.360971016 Force two-norm initial, final = 0.534503 4.06557e-10 Force max component initial, final = 0.470483 3.03775e-10 Final line search alpha, max atom move = 1 3.03775e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56677 | 0.56677 | 0.56677 | 0.0 | 82.83 Neigh | 0.037716 | 0.037716 | 0.037716 | 0.0 | 5.51 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 3.10 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.11 Other | | 0.05768 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 98 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 : 1147605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147605 -306.3384 -306.3384 158.21116 53.471879 60.832972 360.32864 -306.3384 0 1147700 -306.34221 -306.34221 4.2029445 0.91620923 7.6692444 4.0233799 -306.34221 0 1147800 -306.34226 -306.34226 0.18758402 1.1731189 -0.8384279 0.22806111 -306.34226 0 1147900 -306.34226 -306.34226 -0.087042913 -0.12875362 0.18472028 -0.3170954 -306.34226 0 1148000 -306.34226 -306.34226 1.8733862e-05 -0.00011368577 -0.00068948615 0.0008593735 -306.34226 0 1148100 -306.34226 -306.34226 -5.0629444e-06 2.4220593e-05 -4.6892893e-06 -3.4720137e-05 -306.34226 0 1148150 -306.34226 -306.34226 1.6987752e-06 9.9577848e-07 2.3898801e-06 1.710667e-06 -306.34226 0 Loop time of 0.482215 on 1 procs for 545 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.338404959 -306.342262823 -306.342262823 Force two-norm initial, final = 0.486143 4.79571e-09 Force max component initial, final = 0.426862 2.83204e-09 Final line search alpha, max atom move = 1 2.83204e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39756 | 0.39756 | 0.39756 | 0.0 | 82.44 Neigh | 0.028072 | 0.028072 | 0.028072 | 0.0 | 5.82 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 3.07 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.09 Other | | 0.04123 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1148150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148150 -306.32447 -306.32447 152.58046 77.712308 39.966029 340.06305 -306.32447 0 1148200 -306.32754 -306.32754 27.438404 23.137624 38.799941 20.377646 -306.32754 0 1148300 -306.32769 -306.32769 1.9278849 1.9884527 1.6946601 2.1005418 -306.32769 0 1148400 -306.3277 -306.3277 1.5818727 1.8106542 0.60498473 2.3299791 -306.3277 0 1148500 -306.3277 -306.3277 0.35888638 0.25518133 0.30965784 0.51181997 -306.3277 0 1148600 -306.3277 -306.3277 -9.0777116e-05 -0.0033497613 -0.0012976733 0.0043751032 -306.3277 0 1148700 -306.3277 -306.3277 -0.0043153124 -0.0042421927 -0.0011127492 -0.0075909952 -306.3277 0 1148800 -306.3277 -306.3277 4.5634075e-06 1.5947934e-05 4.8424607e-06 -7.1001725e-06 -306.3277 0 1148900 -306.3277 -306.3277 1.3146949e-08 -5.6050988e-07 -4.4217249e-07 1.0421232e-06 -306.3277 0 1149000 -306.3277 -306.3277 6.1451532e-09 1.9506761e-08 -1.9570627e-08 1.8499325e-08 -306.3277 0 1149056 -306.3277 -306.3277 -8.2872361e-10 -1.5569654e-09 -1.3538193e-09 4.2461389e-10 -306.3277 0 Loop time of 0.780107 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.324469171 -306.327697326 -306.327697326 Force two-norm initial, final = 0.459833 4.04812e-12 Force max component initial, final = 0.402988 1.84564e-12 Final line search alpha, max atom move = 1 1.84564e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66832 | 0.66832 | 0.66832 | 0.0 | 85.67 Neigh | 0.01903 | 0.01903 | 0.01903 | 0.0 | 2.44 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 2.89 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.10 Other | | 0.06926 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1149056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149056 -306.33441 -306.33441 -87.600413 -49.804283 -2.2564362 -210.74052 -306.33441 0 1149100 -306.33488 -306.33488 3.4747215 1.6056562 5.5097608 3.3087475 -306.33488 0 1149200 -306.33491 -306.33491 -0.050987298 -0.43741059 0.091669909 0.19277879 -306.33491 0 1149300 -306.33491 -306.33491 -0.066600781 0.035627647 -0.029198321 -0.20623167 -306.33491 0 1149400 -306.33491 -306.33491 0.0065758503 -0.10819367 0.026232154 0.10168907 -306.33491 0 1149500 -306.33491 -306.33491 -0.0036107495 0.014267662 0.02419339 -0.049293301 -306.33491 0 1149600 -306.33491 -306.33491 -0.00041355287 -0.0004691839 -0.00068567929 -8.5795432e-05 -306.33491 0 1149700 -306.33491 -306.33491 -2.3517831e-07 -1.7678531e-06 -1.423326e-06 2.4856442e-06 -306.33491 0 1149709 -306.33491 -306.33491 2.1429123e-06 1.7196577e-06 1.9389857e-06 2.7700936e-06 -306.33491 0 Loop time of 0.568914 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.334414489 -306.334914501 -306.334914501 Force two-norm initial, final = 0.263067 4.97263e-09 Force max component initial, final = 0.249813 3.28392e-09 Final line search alpha, max atom move = 1 3.28392e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48534 | 0.48534 | 0.48534 | 0.0 | 85.31 Neigh | 0.015631 | 0.015631 | 0.015631 | 0.0 | 2.75 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 2.96 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.10 Other | | 0.05038 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1149709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149709 -306.31975 -306.31975 145.3876 108.38693 -4.7201948 332.49605 -306.31975 0 1149800 -306.32231 -306.32231 -0.17361335 7.8272942 1.4356516 -9.7837859 -306.32231 0 1149900 -306.32237 -306.32237 -0.62850034 -3.4741882 3.0501106 -1.4614234 -306.32237 0 1150000 -306.32238 -306.32238 -0.053777382 -0.11684472 -0.025823032 -0.01866439 -306.32238 0 1150100 -306.32238 -306.32238 -0.0088740344 -0.0094131075 -0.0085398128 -0.0086691829 -306.32238 0 1150200 -306.32238 -306.32238 -1.5423603e-06 1.9150714e-05 -3.0464772e-05 6.686977e-06 -306.32238 0 1150300 -306.32238 -306.32238 -3.6750215e-09 4.7994121e-08 -9.7299997e-08 3.8280811e-08 -306.32238 0 1150323 -306.32238 -306.32238 -2.3714154e-08 6.6898202e-07 -6.185221e-08 -6.7827227e-07 -306.32238 0 Loop time of 0.57523 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.319745815 -306.322375675 -306.322375675 Force two-norm initial, final = 0.450061 1.18925e-09 Force max component initial, final = 0.394078 8.03869e-10 Final line search alpha, max atom move = 1 8.03869e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4633 | 0.4633 | 0.4633 | 0.0 | 80.54 Neigh | 0.043194 | 0.043194 | 0.043194 | 0.0 | 7.51 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 3.12 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.10 Other | | 0.05008 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 109 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150323 -306.31079 -306.31079 147.01042 138.00783 -19.810219 322.83366 -306.31079 0 1150400 -306.31284 -306.31284 2.8099636 2.1813277 2.5162345 3.7323287 -306.31284 0 1150500 -306.31289 -306.31289 -0.80657699 -0.51502282 -0.22278055 -1.6819276 -306.31289 0 1150600 -306.31289 -306.31289 -0.00045906309 -0.1480447 0.033136904 0.1135306 -306.31289 0 1150700 -306.31289 -306.31289 -0.047759424 -0.046768897 -0.054917685 -0.04159169 -306.31289 0 1150800 -306.31289 -306.31289 -5.6535131e-07 -6.1956245e-06 8.6394306e-07 3.6356275e-06 -306.31289 0 1150900 -306.31289 -306.31289 2.0850085e-09 1.3378645e-06 3.5914149e-06 -4.9230244e-06 -306.31289 0 1151000 -306.31289 -306.31289 -8.8259794e-09 -1.2385636e-08 -1.1489445e-08 -2.6028579e-09 -306.31289 0 1151085 -306.31289 -306.31289 -2.7473138e-10 -7.6129894e-10 -1.8047633e-10 1.1758111e-10 -306.31289 0 Loop time of 0.65936 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.310793711 -306.312887057 -306.312887057 Force two-norm initial, final = 0.444225 2.19028e-12 Force max component initial, final = 0.382736 9.02706e-13 Final line search alpha, max atom move = 1 9.02706e-13 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55354 | 0.55354 | 0.55354 | 0.0 | 83.95 Neigh | 0.02782 | 0.02782 | 0.02782 | 0.0 | 4.22 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 3.05 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.05706 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1151085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151085 -306.30439 -306.30439 142.51581 151.25177 -30.302057 306.59772 -306.30439 0 1151100 -306.30568 -306.30568 76.450073 176.46835 11.651632 41.230242 -306.30568 0 1151200 -306.30596 -306.30596 2.4069972 2.2540565 2.3956498 2.5712854 -306.30596 0 1151300 -306.30596 -306.30596 0.010969092 0.092176819 -0.016225735 -0.043043809 -306.30596 0 1151400 -306.30596 -306.30596 0.061542386 0.062735276 0.036035118 0.085856764 -306.30596 0 1151500 -306.30596 -306.30596 0.0023477378 0.0019557665 0.0034986787 0.0015887683 -306.30596 0 1151600 -306.30596 -306.30596 7.3813612e-06 1.4376575e-05 1.1252472e-05 -3.4849636e-06 -306.30596 0 1151700 -306.30596 -306.30596 -2.8887428e-08 -1.1791914e-07 3.5147813e-07 -3.2022127e-07 -306.30596 0 1151728 -306.30596 -306.30596 -5.2795863e-07 -3.5588428e-07 -1.5799933e-06 3.5200167e-07 -306.30596 0 Loop time of 0.546051 on 1 procs for 643 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304389563 -306.305961794 -306.305961794 Force two-norm initial, final = 0.426863 1.97074e-09 Force max component initial, final = 0.363588 1.87447e-09 Final line search alpha, max atom move = 1 1.87447e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45824 | 0.45824 | 0.45824 | 0.0 | 83.92 Neigh | 0.025421 | 0.025421 | 0.025421 | 0.0 | 4.66 Comm | 0.015775 | 0.015775 | 0.015775 | 0.0 | 2.89 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.04596 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151728 -306.30021 -306.30021 127.50512 144.27054 -34.460508 272.70532 -306.30021 0 1151800 -306.30124 -306.30124 -17.499817 -2.9195503 -35.212669 -14.36723 -306.30124 0 1151900 -306.30126 -306.30126 0.23277994 0.26727586 0.36131082 0.06975313 -306.30126 0 1152000 -306.30126 -306.30126 0.17471948 0.51798241 -0.051842756 0.058018776 -306.30126 0 1152100 -306.30127 -306.30127 0.0059516839 0.046569821 0.076374941 -0.10508971 -306.30127 0 1152184 -306.30127 -306.30127 -0.0027764021 -0.0051282528 -0.0017882146 -0.0014127391 -306.30127 0 Loop time of 0.392601 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 = -306.300206092 -306.301265028 -306.301265028 Force two-norm initial, final = 0.382022 2.00875e-05 Force max component initial, final = 0.32348 6.08358e-06 Final line search alpha, max atom move = 1 6.08358e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33031 | 0.33031 | 0.33031 | 0.0 | 84.13 Neigh | 0.016866 | 0.016866 | 0.016866 | 0.0 | 4.30 Comm | 0.011221 | 0.011221 | 0.011221 | 0.0 | 2.86 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.10 Other | | 0.03376 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1152184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152184 -306.2979 -306.2979 102.37172 121.06147 -33.218649 219.27233 -306.2979 0 1152200 -306.29839 -306.29839 -1.8867288 -0.13970584 -16.515612 10.995132 -306.29839 0 1152300 -306.2985 -306.2985 3.7909685 8.5899985 -0.55386675 3.3367738 -306.2985 0 1152400 -306.2985 -306.2985 -0.68070706 -0.81888668 -0.53518573 -0.68804875 -306.2985 0 1152500 -306.2985 -306.2985 -0.005125292 -0.063175896 0.024186778 0.023613242 -306.2985 0 1152555 -306.2985 -306.2985 0.012838633 0.012851132 0.012756645 0.012908121 -306.2985 0 Loop time of 0.354361 on 1 procs for 371 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 = -306.297901027 -306.298499964 -306.298499964 Force two-norm initial, final = 0.308649 2.64932e-05 Force max component initial, final = 0.260157 1.53147e-05 Final line search alpha, max atom move = 1 1.53147e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29192 | 0.29192 | 0.29192 | 0.0 | 82.38 Neigh | 0.020258 | 0.020258 | 0.020258 | 0.0 | 5.72 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 3.11 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.10 Other | | 0.03075 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 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 : 1152555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152555 -306.29693 -306.29693 74.634674 93.836627 -29.202762 159.27016 -306.29693 0 1152600 -306.29717 -306.29717 3.1413982 7.9810969 -1.3597146 2.8028122 -306.29717 0 1152700 -306.2972 -306.2972 -0.083317305 -0.12373169 0.1984405 -0.32466073 -306.2972 0 1152800 -306.2972 -306.2972 0.00093232732 0.018828781 -0.016291262 0.0002594628 -306.2972 0 1152900 -306.2972 -306.2972 0.0058409301 0.0036380224 -0.0085349187 0.022419687 -306.2972 0 1153000 -306.2972 -306.2972 -1.4396846e-06 -1.4429683e-06 -1.2034951e-06 -1.6725903e-06 -306.2972 0 1153100 -306.2972 -306.2972 -1.8182667e-08 -2.3130362e-08 -9.2957386e-09 -2.2121901e-08 -306.2972 0 1153137 -306.2972 -306.2972 7.941863e-09 1.1240758e-08 -3.9125723e-11 1.2623957e-08 -306.2972 0 Loop time of 0.51387 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 = -306.296929954 -306.297197265 -306.297197265 Force two-norm initial, final = 0.226761 3.86867e-11 Force max component initial, final = 0.189001 1.49802e-11 Final line search alpha, max atom move = 1 1.49802e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43692 | 0.43692 | 0.43692 | 0.0 | 85.03 Neigh | 0.016025 | 0.016025 | 0.016025 | 0.0 | 3.12 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 2.97 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.10 Other | | 0.04501 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153137 -306.29657 -306.29657 43.264981 60.258424 -24.150795 93.687314 -306.29657 0 1153200 -306.29664 -306.29664 -2.5316614 1.5721006 -6.775625 -2.3914599 -306.29664 0 1153300 -306.29664 -306.29664 0.28242262 0.22541466 0.33203142 0.28982179 -306.29664 0 1153400 -306.29664 -306.29664 0.056800381 0.049951212 0.039317313 0.081132619 -306.29664 0 1153500 -306.29664 -306.29664 -0.0003270851 -0.00031142413 -0.00030420767 -0.00036562349 -306.29664 0 1153600 -306.29664 -306.29664 2.377526e-09 -3.3839217e-09 -1.0407695e-09 1.1557269e-08 -306.29664 0 1153682 -306.29664 -306.29664 -1.4612315e-09 4.6542727e-10 9.9573018e-11 -4.9486948e-09 -306.29664 0 Loop time of 0.486009 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296570436 -306.296640328 -306.296640328 Force two-norm initial, final = 0.136679 7.76809e-12 Force max component initial, final = 0.11119 5.8731e-12 Final line search alpha, max atom move = 1 5.8731e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41743 | 0.41743 | 0.41743 | 0.0 | 85.89 Neigh | 0.010368 | 0.010368 | 0.010368 | 0.0 | 2.13 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 2.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.10 Other | | 0.0433 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1153682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153682 -306.29646 -306.29646 9.3750828 23.400669 -17.21343 21.93801 -306.29646 0 1153700 -306.29648 -306.29648 -0.35927126 -2.6639161 1.4076516 0.17845078 -306.29648 0 1153800 -306.29648 -306.29648 -0.23664469 -0.072666985 -0.26652331 -0.37074377 -306.29648 0 1153900 -306.29648 -306.29648 -0.14175734 -0.014406541 -0.21641813 -0.19444734 -306.29648 0 1154000 -306.29648 -306.29648 -0.16767323 -0.14961833 -0.39423707 0.040835719 -306.29648 0 1154100 -306.29648 -306.29648 -0.18203256 -0.17509451 -0.11265162 -0.25835156 -306.29648 0 1154200 -306.29648 -306.29648 0.00027158149 0.00022055113 0.00026127869 0.00033291466 -306.29648 0 1154300 -306.29648 -306.29648 8.7439214e-06 1.9783838e-05 -9.2698762e-05 9.9146689e-05 -306.29648 0 1154400 -306.29648 -306.29648 -3.0797683e-08 -4.0350768e-08 -4.7324263e-08 -4.7180167e-09 -306.29648 0 1154495 -306.29648 -306.29648 -1.7128557e-09 -2.8834162e-09 5.0908507e-10 -2.7642361e-09 -306.29648 0 Loop time of 0.701323 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296463024 -306.29647728 -306.29647728 Force two-norm initial, final = 0.0452046 6.66923e-12 Force max component initial, final = 0.0277743 3.42227e-12 Final line search alpha, max atom move = 1 3.42227e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6135 | 0.6135 | 0.6135 | 0.0 | 87.48 Neigh | 0.0039432 | 0.0039432 | 0.0039432 | 0.0 | 0.56 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.86 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.11 Other | | 0.06287 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 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 : 1154495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154495 -306.2969 -306.2969 -29.256091 -18.117053 -11.334817 -58.316402 -306.2969 0 1154500 -306.29699 -306.29699 0.15487738 -12.65777 -28.148111 41.270513 -306.29699 0 1154600 -306.29702 -306.29702 -0.45270022 -0.26248785 -0.45456948 -0.64104334 -306.29702 0 1154700 -306.29702 -306.29702 0.89561891 1.3969834 0.82073912 0.46913423 -306.29702 0 1154800 -306.29702 -306.29702 -0.0014996605 -0.014816823 -0.023138248 0.033456089 -306.29702 0 1154900 -306.29702 -306.29702 4.4945517e-06 2.3386704e-05 6.7177659e-05 -7.7080708e-05 -306.29702 0 1155000 -306.29702 -306.29702 -1.7311305e-09 3.9085665e-07 -3.9742142e-07 1.3713755e-09 -306.29702 0 1155087 -306.29702 -306.29702 9.4816902e-09 3.6983207e-09 8.0614863e-09 1.6685263e-08 -306.29702 0 Loop time of 0.513902 on 1 procs for 592 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296900816 -306.297022881 -306.297022881 Force two-norm initial, final = 0.0829659 2.36354e-11 Force max component initial, final = 0.0692164 1.98037e-11 Final line search alpha, max atom move = 1 1.98037e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4463 | 0.4463 | 0.4463 | 0.0 | 86.84 Neigh | 0.0065527 | 0.0065527 | 0.0065527 | 0.0 | 1.28 Comm | 0.014449 | 0.014449 | 0.014449 | 0.0 | 2.81 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.04597 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 1155087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155087 -306.29858 -306.29858 -72.637032 -63.672295 -6.812962 -147.42584 -306.29858 0 1155100 -306.29893 -306.29893 -12.694299 -14.371754 24.864008 -48.575152 -306.29893 0 1155200 -306.29901 -306.29901 -0.2353753 -2.6034782 3.0608617 -1.1635094 -306.29901 0 1155300 -306.29901 -306.29901 0.16512761 -0.05005054 0.43122997 0.1142034 -306.29901 0 1155346 -306.29901 -306.29901 0.00449497 0.011091733 0.027888461 -0.025495284 -306.29901 0 Loop time of 0.247439 on 1 procs for 259 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298576267 -306.299012028 -306.299012028 Force two-norm initial, final = 0.201632 5.26871e-05 Force max component initial, final = 0.174971 3.30928e-05 Final line search alpha, max atom move = 1 3.30928e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20033 | 0.20033 | 0.20033 | 0.0 | 80.96 Neigh | 0.018436 | 0.018436 | 0.018436 | 0.0 | 7.45 Comm | 0.0077338 | 0.0077338 | 0.0077338 | 0.0 | 3.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.09 Other | | 0.02066 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 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 : 1155346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155346 -306.30211 -306.30211 -117.74513 -109.51093 -3.6585538 -240.0659 -306.30211 0 1155400 -306.30302 -306.30302 22.16684 16.101307 18.028039 32.371174 -306.30302 0 1155500 -306.30309 -306.30309 -0.41858122 0.0081589405 -0.49620224 -0.76770035 -306.30309 0 1155600 -306.30309 -306.30309 0.0018184311 0.0050602137 -0.065324621 0.065719701 -306.30309 0 1155700 -306.30309 -306.30309 0.0049569291 -0.013106683 0.015432552 0.012544919 -306.30309 0 1155796 -306.30309 -306.30309 4.034531e-05 8.6251872e-05 -0.00018120003 0.00021598409 -306.30309 0 Loop time of 0.401397 on 1 procs for 450 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 = -306.302110814 -306.303094249 -306.303094249 Force two-norm initial, final = 0.326673 2.07111e-06 Force max component initial, final = 0.284878 4.568e-07 Final line search alpha, max atom move = 1 4.568e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32816 | 0.32816 | 0.32816 | 0.0 | 81.75 Neigh | 0.02729 | 0.02729 | 0.02729 | 0.0 | 6.80 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 3.12 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.10 Other | | 0.03293 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 1155796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155796 -306.30838 -306.30838 -156.83154 -141.80539 -2.9464741 -325.74274 -306.30838 0 1155800 -306.30884 -306.30884 -326.10209 -303.3136 -615.51304 -59.479632 -306.30884 0 1155900 -306.3101 -306.3101 1.2356356 9.8424105 1.6479797 -7.7834834 -306.3101 0 1156000 -306.31011 -306.31011 -0.57177958 -0.30746298 -0.42567665 -0.9821991 -306.31011 0 1156100 -306.31011 -306.31011 -0.85579594 -0.75946608 -0.087708455 -1.7202133 -306.31011 0 1156200 -306.31011 -306.31011 -0.56442919 -0.50495823 -0.64455684 -0.54377251 -306.31011 0 1156300 -306.31011 -306.31011 -0.13926824 -0.15477627 -0.2255162 -0.037512236 -306.31011 0 1156400 -306.31011 -306.31011 -0.03377347 -0.0973839 0.0015744566 -0.0055109672 -306.31011 0 1156500 -306.31011 -306.31011 0.062283051 0.028268705 0.24119255 -0.0826121 -306.31011 0 1156600 -306.31011 -306.31011 0.00016727078 0.00071189301 2.834996e-06 -0.00021291568 -306.31011 0 1156700 -306.31011 -306.31011 1.6917614e-07 5.0414227e-07 2.4665468e-07 -2.4326852e-07 -306.31011 0 1156765 -306.31011 -306.31011 9.8562281e-09 5.4936974e-09 1.5939537e-08 8.13545e-09 -306.31011 0 Loop time of 0.842456 on 1 procs for 969 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308380017 -306.310110471 -306.310110471 Force two-norm initial, final = 0.438281 4.32867e-11 Force max component initial, final = 0.386459 1.89022e-11 Final line search alpha, max atom move = 1 1.89022e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72291 | 0.72291 | 0.72291 | 0.0 | 85.81 Neigh | 0.021589 | 0.021589 | 0.021589 | 0.0 | 2.56 Comm | 0.024627 | 0.024627 | 0.024627 | 0.0 | 2.92 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.10 Other | | 0.07229 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1156765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156765 -306.31881 -306.31881 -188.64356 -154.99447 -7.231695 -403.70451 -306.31881 0 1156800 -306.32127 -306.32127 35.399997 72.880317 31.310277 2.0093966 -306.32127 0 1156900 -306.32145 -306.32145 -2.1295851 -3.9907497 8.1872609 -10.585267 -306.32145 0 1157000 -306.32146 -306.32146 0.33298872 1.7670936 -1.1567402 0.38861276 -306.32146 0 1157100 -306.32146 -306.32146 -0.032481646 -0.18527426 -0.0048319023 0.092661222 -306.32146 0 1157175 -306.32146 -306.32146 -0.00087694607 -0.0011746304 -0.0018964529 0.00044024507 -306.32146 0 Loop time of 0.390244 on 1 procs for 410 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.31881495 -306.321463788 -306.321463788 Force two-norm initial, final = 0.533422 1.4506e-05 Force max component initial, final = 0.478806 3.75748e-06 Final line search alpha, max atom move = 1 3.75748e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31795 | 0.31795 | 0.31795 | 0.0 | 81.48 Neigh | 0.027319 | 0.027319 | 0.027319 | 0.0 | 7.00 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 3.04 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.03268 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1157175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157175 -306.33546 -306.33546 -214.89078 -147.72857 -18.465241 -478.47853 -306.33546 0 1157200 -306.33884 -306.33884 106.53394 166.46106 67.264507 85.876243 -306.33884 0 1157300 -306.33917 -306.33917 -4.9469493 -18.754218 16.270372 -12.357002 -306.33917 0 1157400 -306.33919 -306.33919 -0.11474726 -0.60908943 0.16742772 0.097419929 -306.33919 0 1157500 -306.33919 -306.33919 -0.34341372 -0.20569847 -0.31581954 -0.50872316 -306.33919 0 1157600 -306.33919 -306.33919 0.030877491 0.10040414 0.0038937614 -0.011665423 -306.33919 0 1157700 -306.33919 -306.33919 0.00084055057 0.0023187572 0.00014046194 6.2432608e-05 -306.33919 0 1157800 -306.33919 -306.33919 8.2872442e-07 8.2562501e-07 7.6516882e-07 8.9537944e-07 -306.33919 0 1157900 -306.33919 -306.33919 4.6874084e-09 3.8640963e-09 5.4892695e-09 4.7088594e-09 -306.33919 0 1157980 -306.33919 -306.33919 2.0449782e-09 4.2664349e-09 3.3439844e-09 -1.4754848e-09 -306.33919 0 Loop time of 0.729901 on 1 procs for 805 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.335463923 -306.339192918 -306.339192918 Force two-norm initial, final = 0.6184 8.77657e-12 Force max component initial, final = 0.567278 5.05639e-12 Final line search alpha, max atom move = 1 5.05639e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60426 | 0.60426 | 0.60426 | 0.0 | 82.79 Neigh | 0.041765 | 0.041765 | 0.041765 | 0.0 | 5.72 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 3.03 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.10 Other | | 0.06084 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157980 -306.36077 -306.36077 -237.20896 -124.62786 -36.258221 -550.74081 -306.36077 0 1158000 -306.36504 -306.36504 27.417505 41.187981 35.761982 5.3025528 -306.36504 0 1158100 -306.36567 -306.36567 -2.0651954 -0.67524175 5.5632642 -11.083609 -306.36567 0 1158200 -306.36569 -306.36569 0.26494495 0.3132706 0.35835649 0.12320774 -306.36569 0 1158300 -306.36569 -306.36569 0.0066131842 0.050959243 -0.0001735442 -0.030946147 -306.36569 0 1158400 -306.36569 -306.36569 0.0034952318 -0.0043887916 -0.011824853 0.02669934 -306.36569 0 1158500 -306.36569 -306.36569 1.1769306e-07 4.8698948e-05 -7.2517339e-05 2.417147e-05 -306.36569 0 1158600 -306.36569 -306.36569 1.5436141e-06 7.6562549e-06 -6.965782e-07 -2.3288344e-06 -306.36569 0 1158700 -306.36569 -306.36569 -1.2493871e-09 -8.644564e-09 -1.8495379e-08 2.3391781e-08 -306.36569 0 1158757 -306.36569 -306.36569 -4.5087765e-08 -3.3691581e-08 -3.7164605e-08 -6.440711e-08 -306.36569 0 Loop time of 0.704018 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.36076719 -306.365686229 -306.365686229 Force two-norm initial, final = 0.698409 9.74776e-11 Force max component initial, final = 0.652669 7.63393e-11 Final line search alpha, max atom move = 1 7.63393e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57872 | 0.57872 | 0.57872 | 0.0 | 82.20 Neigh | 0.044658 | 0.044658 | 0.044658 | 0.0 | 6.34 Comm | 0.021297 | 0.021297 | 0.021297 | 0.0 | 3.03 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.05849 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 108 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 : 1158757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158757 -306.39679 -306.39679 -259.52608 -104.2008 -58.188711 -616.18873 -306.39679 0 1158800 -306.40232 -306.40232 3.3896893 16.962009 -11.664771 4.8718305 -306.40232 0 1158900 -306.40282 -306.40282 -7.5793063 -3.0474164 -11.375304 -8.3151985 -306.40282 0 1159000 -306.40283 -306.40283 -0.55626798 -0.37941824 -1.2650869 -0.024298846 -306.40283 0 1159100 -306.40283 -306.40283 -0.059310363 -0.12058497 -0.13002276 0.072676638 -306.40283 0 1159200 -306.40283 -306.40283 0.00032426856 0.00012949012 0.00017557621 0.00066773936 -306.40283 0 1159230 -306.40283 -306.40283 -0.00025993241 -0.00044115236 -0.00031183064 -2.6814223e-05 -306.40283 0 Loop time of 0.417313 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 = -306.396787554 -306.402832069 -306.402832069 Force two-norm initial, final = 0.774187 1.37126e-06 Force max component initial, final = 0.729879 5.22251e-07 Final line search alpha, max atom move = 1 5.22251e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3494 | 0.3494 | 0.3494 | 0.0 | 83.73 Neigh | 0.020486 | 0.020486 | 0.020486 | 0.0 | 4.91 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 2.93 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.09 Other | | 0.03474 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1159230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159230 -306.4438 -306.4438 -277.1455 -98.169304 -77.955709 -655.31147 -306.4438 0 1159300 -306.45016 -306.45016 76.338312 94.794809 33.900021 100.3201 -306.45016 0 1159400 -306.45045 -306.45045 -1.7283002 -1.8476263 -0.62611545 -2.7111588 -306.45045 0 1159500 -306.45046 -306.45046 -1.3582114 -3.2130424 0.40703421 -1.268626 -306.45046 0 1159600 -306.45046 -306.45046 -0.20986317 0.091077109 0.11358009 -0.83424672 -306.45046 0 1159679 -306.45046 -306.45046 -0.037742879 -0.034380911 -0.0066605733 -0.072187152 -306.45046 0 Loop time of 0.422125 on 1 procs for 449 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.443802503 -306.450459467 -306.450459467 Force two-norm initial, final = 0.822575 0.000113763 Force max component initial, final = 0.775824 8.54834e-05 Final line search alpha, max atom move = 1 8.54834e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33728 | 0.33728 | 0.33728 | 0.0 | 79.90 Neigh | 0.037436 | 0.037436 | 0.037436 | 0.0 | 8.87 Comm | 0.013038 | 0.013038 | 0.013038 | 0.0 | 3.09 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.09 Other | | 0.03394 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1159679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159679 -306.49891 -306.49891 -278.4159 -93.045754 -93.536616 -648.66534 -306.49891 0 1159700 -306.50436 -306.50436 -24.375571 -16.081882 -30.418845 -26.625987 -306.50436 0 1159800 -306.50509 -306.50509 37.669297 39.173442 15.828459 58.005989 -306.50509 0 1159900 -306.50519 -306.50519 -0.18808387 3.7993382 -1.5161863 -2.8474034 -306.50519 0 1160000 -306.50525 -306.50525 0.46250269 0.27085859 0.43066252 0.68598696 -306.50525 0 1160100 -306.50525 -306.50525 -0.017790409 -0.0043400179 -0.01783756 -0.031193648 -306.50525 0 1160200 -306.50525 -306.50525 -0.0028248204 -0.0016348981 -0.0087982194 0.0019586563 -306.50525 0 1160300 -306.50525 -306.50525 -0.0023119893 -0.0024731395 -0.00062860399 -0.0038342243 -306.50525 0 1160370 -306.50525 -306.50525 -0.00058644046 0.00016611162 -0.0013588743 -0.00056655867 -306.50525 0 Loop time of 0.617811 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.498909911 -306.505246474 -306.505246474 Force two-norm initial, final = 0.816144 3.04117e-06 Force max component initial, final = 0.767565 1.60702e-06 Final line search alpha, max atom move = 1 1.60702e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51362 | 0.51362 | 0.51362 | 0.0 | 83.14 Neigh | 0.033347 | 0.033347 | 0.033347 | 0.0 | 5.40 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 3.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.05133 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1160370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160370 -306.5559 -306.5559 -263.20671 -89.805882 -107.47306 -592.34118 -306.5559 0 1160400 -306.56067 -306.56067 -37.377025 -69.667724 -46.3056 3.8422488 -306.56067 0 1160500 -306.56095 -306.56095 0.93807871 -14.646687 20.054802 -2.5938788 -306.56095 0 1160600 -306.56099 -306.56099 -0.18430808 -0.2494418 -0.13201419 -0.17146825 -306.56099 0 1160700 -306.56099 -306.56099 -1.0148571 -1.0376519 -1.5641866 -0.44273291 -306.56099 0 1160800 -306.56099 -306.56099 -0.22947375 -0.33081013 -0.20685553 -0.15075558 -306.56099 0 1160900 -306.56099 -306.56099 -0.15925864 -0.40626424 -0.051568125 -0.019943543 -306.56099 0 1161000 -306.56099 -306.56099 -0.18331811 -0.23525377 -0.13516515 -0.17953542 -306.56099 0 1161100 -306.56099 -306.56099 -0.0039643816 -0.0024225835 0.011736884 -0.021207445 -306.56099 0 1161200 -306.56099 -306.56099 0.0013795927 -0.0022015636 0.0026327775 0.0037075642 -306.56099 0 1161223 -306.56099 -306.56099 -0.003600971 -0.0015458866 -0.0040519507 -0.0052050757 -306.56099 0 Loop time of 0.762527 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 = -306.555899195 -306.560986689 -306.560986689 Force two-norm initial, final = 0.750092 8.54722e-06 Force max component initial, final = 0.70059 6.15774e-06 Final line search alpha, max atom move = 1 6.15774e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63313 | 0.63313 | 0.63313 | 0.0 | 83.03 Neigh | 0.042181 | 0.042181 | 0.042181 | 0.0 | 5.53 Comm | 0.023015 | 0.023015 | 0.023015 | 0.0 | 3.02 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.10 Other | | 0.0633 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1161223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161223 -306.60656 -306.60656 -231.36851 -90.808131 -117.43317 -485.86424 -306.60656 0 1161300 -306.60972 -306.60972 -14.875297 -17.603952 -10.67099 -16.35095 -306.60972 0 1161400 -306.60981 -306.60981 -0.57431172 -0.62287731 -0.52624771 -0.57381014 -306.60981 0 1161500 -306.60981 -306.60981 -0.52050645 -0.14830811 -0.79556212 -0.61764912 -306.60981 0 1161600 -306.60981 -306.60981 0.0017302068 0.0059578243 -0.0018253533 0.0010581495 -306.60981 0 1161700 -306.60981 -306.60981 0.029145397 0.038519882 0.01778052 0.031135787 -306.60981 0 1161800 -306.60981 -306.60981 2.0728368e-06 5.6840855e-06 4.2804722e-06 -3.7460472e-06 -306.60981 0 1161900 -306.60981 -306.60981 5.1145001e-06 3.1192551e-06 7.4354637e-06 4.7887815e-06 -306.60981 0 1161983 -306.60981 -306.60981 -1.8079265e-09 -1.0735854e-07 -4.0494894e-09 1.0598425e-07 -306.60981 0 Loop time of 0.689918 on 1 procs for 760 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.60656359 -306.609813044 -306.609813044 Force two-norm initial, final = 0.624763 2.00538e-10 Force max component initial, final = 0.574425 1.26869e-10 Final line search alpha, max atom move = 1 1.26869e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57551 | 0.57551 | 0.57551 | 0.0 | 83.42 Neigh | 0.034399 | 0.034399 | 0.034399 | 0.0 | 4.99 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 3.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.11 Other | | 0.05823 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161983 -306.64285 -306.64285 -184.08464 -94.391571 -121.52253 -336.33983 -306.64285 0 1162000 -306.64405 -306.64405 -11.149273 21.233419 16.632326 -71.313565 -306.64405 0 1162100 -306.6443 -306.6443 -0.8618525 -0.64743963 -1.5531656 -0.38495222 -306.6443 0 1162200 -306.6443 -306.6443 0.23427187 -0.013913897 0.2399753 0.47675419 -306.6443 0 1162300 -306.6443 -306.6443 0.12777161 0.18856263 0.10440983 0.090342365 -306.6443 0 1162400 -306.6443 -306.6443 -0.10550469 -0.38535378 0.15807323 -0.08923352 -306.6443 0 1162500 -306.6443 -306.6443 0.000191358 -0.0014107002 -0.0050977062 0.0070824804 -306.6443 0 1162600 -306.6443 -306.6443 1.5819377e-05 -7.2876799e-05 2.9019387e-05 9.1315541e-05 -306.6443 0 1162700 -306.6443 -306.6443 7.2798776e-06 -2.4785474e-06 1.6641396e-05 7.6767838e-06 -306.6443 0 1162800 -306.6443 -306.6443 9.2276776e-08 7.1976155e-08 9.7283546e-08 1.0757063e-07 -306.6443 0 1162887 -306.6443 -306.6443 -2.4998109e-09 -1.9979733e-09 -3.2119251e-09 -2.2895344e-09 -306.6443 0 Loop time of 0.8019 on 1 procs for 904 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.64285399 -306.644301878 -306.644301878 Force two-norm initial, final = 0.452257 7.0492e-12 Force max component initial, final = 0.397518 3.79527e-12 Final line search alpha, max atom move = 1 3.79527e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67665 | 0.67665 | 0.67665 | 0.0 | 84.38 Neigh | 0.032444 | 0.032444 | 0.032444 | 0.0 | 4.05 Comm | 0.023348 | 0.023348 | 0.023348 | 0.0 | 2.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.06847 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1162887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162887 -306.65946 -306.65946 -124.85248 -94.363193 -119.31239 -160.88187 -306.65946 0 1162900 -306.65968 -306.65968 -41.97254 -45.940064 -55.268606 -24.708951 -306.65968 0 1163000 -306.65975 -306.65975 -4.2688523 -5.3314572 -6.5045034 -0.97059626 -306.65975 0 1163100 -306.65976 -306.65976 -0.12380316 -0.14801935 -0.13184482 -0.091545307 -306.65976 0 1163200 -306.65976 -306.65976 0.029734071 0.034814177 0.048805916 0.0055821195 -306.65976 0 1163300 -306.65976 -306.65976 0.0028927484 -0.010827966 0.0061467743 0.013359437 -306.65976 0 1163400 -306.65976 -306.65976 -3.4624112e-05 -8.3914047e-06 -4.0110132e-05 -5.53708e-05 -306.65976 0 1163500 -306.65976 -306.65976 -3.6258283e-08 1.4658954e-06 -8.9913858e-07 -6.7553162e-07 -306.65976 0 1163544 -306.65976 -306.65976 1.3656884e-08 -1.4353021e-06 1.948348e-07 1.281438e-06 -306.65976 0 Loop time of 0.552012 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.659456374 -306.659755116 -306.659755116 Force two-norm initial, final = 0.266553 2.30806e-09 Force max component initial, final = 0.1901 1.69571e-09 Final line search alpha, max atom move = 1 1.69571e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47564 | 0.47564 | 0.47564 | 0.0 | 86.16 Neigh | 0.012972 | 0.012972 | 0.012972 | 0.0 | 2.35 Comm | 0.015603 | 0.015603 | 0.015603 | 0.0 | 2.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.10 Other | | 0.0471 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163544 -306.65554 -306.65554 -56.88301 -78.905319 -110.36276 18.619053 -306.65554 0 1163600 -306.65561 -306.65561 2.1100121 1.5881072 2.8327789 1.9091503 -306.65561 0 1163700 -306.65561 -306.65561 0.01106106 -0.1060056 0.039259667 0.099929112 -306.65561 0 1163789 -306.65561 -306.65561 -0.0017536518 0.059919733 -0.033745392 -0.031435296 -306.65561 0 Loop time of 0.21265 on 1 procs for 245 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.655540635 -306.655610125 -306.655610125 Force two-norm initial, final = 0.164194 9.72306e-05 Force max component initial, final = 0.130385 7.07897e-05 Final line search alpha, max atom move = 1 7.07897e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1823 | 0.1823 | 0.1823 | 0.0 | 85.73 Neigh | 0.0056996 | 0.0056996 | 0.0056996 | 0.0 | 2.68 Comm | 0.0061119 | 0.0061119 | 0.0061119 | 0.0 | 2.87 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.11 Other | | 0.01828 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163789 -306.6345 -306.6345 27.081279 -15.03728 -93.364247 189.64536 -306.6345 0 1163800 -306.63501 -306.63501 16.78289 9.117716 24.5542 16.676754 -306.63501 0 1163900 -306.63512 -306.63512 -2.2721715 -2.4419883 -0.41406306 -3.9604633 -306.63512 0 1164000 -306.63512 -306.63512 -0.82371131 -0.24356707 -1.2987497 -0.92881721 -306.63512 0 1164100 -306.63512 -306.63512 -0.89680068 -1.8294028 -0.76332193 -0.097677328 -306.63512 0 1164200 -306.63512 -306.63512 0.048861357 0.047151048 0.043677289 0.055755735 -306.63512 0 1164300 -306.63512 -306.63512 0.26285665 0.3667484 0.19243346 0.2293881 -306.63512 0 1164400 -306.63512 -306.63512 0.034358055 0.07972158 -0.048700398 0.072052983 -306.63512 0 1164500 -306.63512 -306.63512 -0.055585241 -0.045883294 -0.057944167 -0.062928261 -306.63512 0 1164551 -306.63512 -306.63512 0.0021831297 -0.0086059845 0.011300676 0.0038546972 -306.63512 0 Loop time of 0.630525 on 1 procs for 762 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.634496779 -306.6351205 -306.6351205 Force two-norm initial, final = 0.264029 2.53238e-05 Force max component initial, final = 0.224036 1.33528e-05 Final line search alpha, max atom move = 1 1.33528e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54744 | 0.54744 | 0.54744 | 0.0 | 86.82 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 1.71 Comm | 0.017731 | 0.017731 | 0.017731 | 0.0 | 2.81 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05377 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1164551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164551 -306.60205 -306.60205 117.66047 92.480713 -69.800172 330.30086 -306.60205 0 1164600 -306.6035 -306.6035 23.220928 34.654291 22.346378 12.662114 -306.6035 0 1164700 -306.60359 -306.60359 -1.6167671 -2.4728257 -0.90105613 -1.4764194 -306.60359 0 1164800 -306.60359 -306.60359 -0.56778332 -0.38270146 -0.4499822 -0.87066631 -306.60359 0 1164900 -306.60359 -306.60359 -0.49596758 0.033588961 -0.73542625 -0.78606545 -306.60359 0 1165000 -306.6036 -306.6036 -0.00567061 0.018334929 -0.013483697 -0.021863063 -306.6036 0 1165100 -306.6036 -306.6036 -0.0045873559 0.0034702982 -0.018648836 0.0014164704 -306.6036 0 1165200 -306.6036 -306.6036 -4.643007e-06 -6.8702996e-05 -4.1907174e-05 9.6681149e-05 -306.6036 0 1165257 -306.6036 -306.6036 0.00024382669 0.00024568694 0.00024513705 0.00024065609 -306.6036 0 Loop time of 0.603411 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.602051842 -306.603595198 -306.603595198 Force two-norm initial, final = 0.43337 5.14409e-07 Force max component initial, final = 0.390213 2.9028e-07 Final line search alpha, max atom move = 1 2.9028e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5152 | 0.5152 | 0.5152 | 0.0 | 85.38 Neigh | 0.019143 | 0.019143 | 0.019143 | 0.0 | 3.17 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 2.85 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05112 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165257 -306.56436 -306.56436 192.11843 205.72419 -44.647421 415.27853 -306.56436 0 1165300 -306.56651 -306.56651 -5.4506317 6.7335942 -17.611641 -5.4738489 -306.56651 0 1165400 -306.56665 -306.56665 -7.9602265 -9.3317686 -8.1566845 -6.3922265 -306.56665 0 1165500 -306.56665 -306.56665 -0.069911175 -0.0402963 -0.079582717 -0.089854508 -306.56665 0 1165600 -306.56665 -306.56665 0.15694421 0.11616711 0.17586937 0.17879615 -306.56665 0 1165700 -306.56665 -306.56665 0.025036174 0.016897035 0.030116435 0.028095053 -306.56665 0 1165800 -306.56665 -306.56665 0.0012502674 0.0011678926 0.0012623447 0.0013205648 -306.56665 0 1165900 -306.56665 -306.56665 -2.5946924e-06 -4.8737811e-05 1.9042454e-05 2.191128e-05 -306.56665 0 1166000 -306.56665 -306.56665 6.1043902e-06 8.2730522e-06 4.5464451e-06 5.4936731e-06 -306.56665 0 1166100 -306.56665 -306.56665 -3.0718246e-08 1.3560346e-08 -4.5904081e-08 -5.9811004e-08 -306.56665 0 1166130 -306.56665 -306.56665 -1.897724e-09 2.9998935e-09 -8.7988344e-09 1.0576877e-10 -306.56665 0 Loop time of 0.754462 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.564362783 -306.566652466 -306.566652466 Force two-norm initial, final = 0.571808 1.64886e-11 Force max component initial, final = 0.490679 1.0402e-11 Final line search alpha, max atom move = 1 1.0402e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64211 | 0.64211 | 0.64211 | 0.0 | 85.11 Neigh | 0.026449 | 0.026449 | 0.026449 | 0.0 | 3.51 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 2.80 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.10 Other | | 0.06391 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1166130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166130 -306.52613 -306.52613 239.04147 292.89541 -24.765482 448.99447 -306.52613 0 1166200 -306.52864 -306.52864 0.86195886 -0.35320133 2.0895343 0.84954359 -306.52864 0 1166300 -306.52871 -306.52871 0.93171628 -0.91688011 2.7104668 1.0015621 -306.52871 0 1166400 -306.52871 -306.52871 -1.1056975 -0.81020067 -1.7152223 -0.79166963 -306.52871 0 1166500 -306.52871 -306.52871 0.02135071 0.27757885 -0.079303125 -0.1342236 -306.52871 0 1166600 -306.52871 -306.52871 0.011668036 0.012005176 0.022206003 0.00079292934 -306.52871 0 1166700 -306.52871 -306.52871 -0.0061309425 -0.0063949413 0.0091124564 -0.021110343 -306.52871 0 1166800 -306.52871 -306.52871 -0.002026385 -0.0064720404 -0.0079977726 0.0083906579 -306.52871 0 1166900 -306.52871 -306.52871 1.1594908e-05 1.0617481e-05 5.8519079e-05 -3.4351837e-05 -306.52871 0 1167000 -306.52871 -306.52871 6.4121192e-07 5.7832615e-06 -6.053387e-06 2.1937612e-06 -306.52871 0 1167100 -306.52871 -306.52871 -2.3525252e-08 -8.88422e-09 2.1531131e-08 -8.3222668e-08 -306.52871 0 1167118 -306.52871 -306.52871 4.7236594e-09 6.0304374e-09 6.4477579e-09 1.692783e-09 -306.52871 0 Loop time of 0.864205 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.526131395 -306.528710875 -306.528710875 Force two-norm initial, final = 0.65467 1.30259e-11 Force max component initial, final = 0.53065 7.62514e-12 Final line search alpha, max atom move = 1 7.62514e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7378 | 0.7378 | 0.7378 | 0.0 | 85.37 Neigh | 0.025856 | 0.025856 | 0.025856 | 0.0 | 2.99 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 2.87 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.07475 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1167118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167118 -306.49028 -306.49028 258.3627 332.48138 -9.3300012 451.93673 -306.49028 0 1167200 -306.49268 -306.49268 -14.327827 -19.833889 -21.68269 -1.4669009 -306.49268 0 1167300 -306.49273 -306.49273 0.64076104 0.04479768 -0.15876695 2.0362524 -306.49273 0 1167400 -306.49273 -306.49273 0.53061015 1.2243984 -0.27180403 0.63923605 -306.49273 0 1167500 -306.49273 -306.49273 0.036093686 -0.24907622 0.11390444 0.24345283 -306.49273 0 1167600 -306.49273 -306.49273 -0.088204461 -0.20082609 -0.070163955 0.0063766645 -306.49273 0 1167700 -306.49273 -306.49273 -0.024785441 -0.00030041546 -0.050614146 -0.023441761 -306.49273 0 1167800 -306.49273 -306.49273 -0.010161335 -0.011627835 -0.010083304 -0.0087728659 -306.49273 0 1167900 -306.49273 -306.49273 -0.00012906161 -0.00018066144 -8.1684996e-05 -0.0001248384 -306.49273 0 1168000 -306.49273 -306.49273 1.4682347e-07 -5.0814749e-07 6.4008198e-07 3.0853592e-07 -306.49273 0 1168068 -306.49273 -306.49273 2.9036173e-08 2.6362575e-08 3.9393165e-08 2.135278e-08 -306.49273 0 Loop time of 0.849547 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.49027942 -306.492727871 -306.492727871 Force two-norm initial, final = 0.680531 7.44042e-11 Force max component initial, final = 0.534297 4.66029e-11 Final line search alpha, max atom move = 1 4.66029e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71739 | 0.71739 | 0.71739 | 0.0 | 84.44 Neigh | 0.035665 | 0.035665 | 0.035665 | 0.0 | 4.20 Comm | 0.02453 | 0.02453 | 0.02453 | 0.0 | 2.89 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.10 Other | | 0.07096 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1168068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168068 -306.45871 -306.45871 256.93822 326.54576 5.2718089 438.9971 -306.45871 0 1168100 -306.46053 -306.46053 -48.309681 -57.398327 20.873361 -108.40408 -306.46053 0 1168200 -306.46077 -306.46077 -1.0384356 -0.15682065 -0.12533561 -2.8331504 -306.46077 0 1168300 -306.46078 -306.46078 -0.94001997 -0.48630662 -0.29311439 -2.0406389 -306.46078 0 1168400 -306.46078 -306.46078 -1.9782628 -3.7746057 -1.4566993 -0.70348347 -306.46078 0 1168500 -306.46078 -306.46078 -0.43578678 -0.32486676 -0.38525315 -0.59724042 -306.46078 0 1168600 -306.46078 -306.46078 -0.073828866 0.069417277 -0.0010740251 -0.28982985 -306.46078 0 1168700 -306.46078 -306.46078 0.089745276 0.12522064 0.31161714 -0.16760195 -306.46078 0 1168800 -306.46078 -306.46078 0.011114752 -0.094495613 0.019803415 0.10803645 -306.46078 0 1168900 -306.46078 -306.46078 0.012695093 0.013033469 0.0087405631 0.016311247 -306.46078 0 1169000 -306.46078 -306.46078 0.00062934372 0.0021423595 0.0013228823 -0.0015772107 -306.46078 0 1169100 -306.46078 -306.46078 1.275545e-05 1.3547256e-05 3.8267575e-05 -1.3548482e-05 -306.46078 0 1169181 -306.46078 -306.46078 5.1380239e-08 -2.2581705e-07 -1.9185544e-06 2.2985122e-06 -306.46078 0 Loop time of 0.997143 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.458714884 -306.460779098 -306.460779098 Force two-norm initial, final = 0.659937 3.59402e-09 Force max component initial, final = 0.519184 2.7184e-09 Final line search alpha, max atom move = 1 2.7184e-09 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85064 | 0.85064 | 0.85064 | 0.0 | 85.31 Neigh | 0.032163 | 0.032163 | 0.032163 | 0.0 | 3.23 Comm | 0.028146 | 0.028146 | 0.028146 | 0.0 | 2.82 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.10 Other | | 0.08497 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1169181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169181 -306.43281 -306.43281 235.5306 277.71186 16.516309 412.36362 -306.43281 0 1169200 -306.43398 -306.43398 -6.8457643 -12.844546 -11.137688 3.4449414 -306.43398 0 1169300 -306.43435 -306.43435 5.1363196 10.401989 0.83383715 4.1731328 -306.43435 0 1169400 -306.43436 -306.43436 0.012305756 0.026690575 -0.025110217 0.035336909 -306.43436 0 1169500 -306.43436 -306.43436 -0.5442406 -0.6742228 -0.22577113 -0.73272787 -306.43436 0 1169600 -306.43436 -306.43436 -0.0091288556 -0.0088330014 -0.0091017987 -0.0094517668 -306.43436 0 1169700 -306.43436 -306.43436 -8.1326198e-05 -6.3488262e-05 -0.00012338463 -5.7105707e-05 -306.43436 0 1169800 -306.43436 -306.43436 -1.5441015e-06 -6.9438257e-07 -1.9260722e-06 -2.0118498e-06 -306.43436 0 1169900 -306.43436 -306.43436 -5.1996861e-09 3.7777897e-09 -2.2992348e-09 -1.7077613e-08 -306.43436 0 1170000 -306.43436 -306.43436 2.0361607e-10 -1.3455646e-08 -2.3320017e-08 3.738651e-08 -306.43436 0 1170100 -306.43436 -306.43436 4.0978331e-09 4.953547e-09 4.4360427e-09 2.9039094e-09 -306.43436 0 1170187 -306.43436 -306.43436 2.0795465e-10 -4.7995803e-10 8.7660366e-10 2.2721832e-10 -306.43436 0 Loop time of 0.873529 on 1 procs for 1006 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.432811709 -306.434363907 -306.434363907 Force two-norm initial, final = 0.596921 1.54077e-12 Force max component initial, final = 0.487866 1.03773e-12 Final line search alpha, max atom move = 1 1.03773e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74007 | 0.74007 | 0.74007 | 0.0 | 84.72 Neigh | 0.034973 | 0.034973 | 0.034973 | 0.0 | 4.00 Comm | 0.025316 | 0.025316 | 0.025316 | 0.0 | 2.90 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.10 Other | | 0.07208 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1170187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170187 -306.41333 -306.41333 190.25489 185.89619 22.880452 361.98801 -306.41333 0 1170200 -306.41395 -306.41395 47.051906 48.531889 72.585682 20.038146 -306.41395 0 1170300 -306.41431 -306.41431 -3.9188344 -2.2326105 3.0334992 -12.557392 -306.41431 0 1170400 -306.41431 -306.41431 -1.1543624 -0.83694461 -0.15677123 -2.4693714 -306.41431 0 1170500 -306.41431 -306.41431 -0.23494354 0.033189807 -0.72552593 -0.012494506 -306.41431 0 1170600 -306.41431 -306.41431 0.34025547 0.31662009 0.25252294 0.45162338 -306.41431 0 1170700 -306.41431 -306.41431 -0.052746427 -0.055900147 -0.051954384 -0.05038475 -306.41431 0 1170800 -306.41431 -306.41431 -0.00049827402 -0.028471416 0.036904767 -0.0099281734 -306.41431 0 1170900 -306.41431 -306.41431 0.00020296789 0.0027113483 -0.0019872537 -0.00011519098 -306.41431 0 1171000 -306.41431 -306.41431 -0.00061752539 -0.0013132287 -0.00013475501 -0.00040459248 -306.41431 0 1171100 -306.41431 -306.41431 5.8414962e-06 4.4590853e-06 7.0839158e-06 5.9814875e-06 -306.41431 0 1171200 -306.41431 -306.41431 -3.0156887e-07 -2.3990333e-07 -3.7630964e-07 -2.8849364e-07 -306.41431 0 1171300 -306.41431 -306.41431 3.1683563e-08 3.7305472e-08 2.7490019e-08 3.0255198e-08 -306.41431 0 1171301 -306.41431 -306.41431 -6.1361444e-10 3.212525e-09 -4.3039629e-09 -7.4940543e-10 -306.41431 0 Loop time of 0.94238 on 1 procs for 1114 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.413332469 -306.414308141 -306.414308141 Force two-norm initial, final = 0.486882 9.42681e-12 Force max component initial, final = 0.428419 5.09626e-12 Final line search alpha, max atom move = 1 5.09626e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80984 | 0.80984 | 0.80984 | 0.0 | 85.94 Neigh | 0.026149 | 0.026149 | 0.026149 | 0.0 | 2.77 Comm | 0.026429 | 0.026429 | 0.026429 | 0.0 | 2.80 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.10 Other | | 0.07879 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1171301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171301 -306.40004 -306.40004 117.76149 53.24399 23.895018 276.14546 -306.40004 0 1171400 -306.40047 -306.40047 -1.4535947 -2.4761554 -1.867112 -0.017516561 -306.40047 0 1171500 -306.40048 -306.40048 0.030340776 0.20501785 0.0073943754 -0.1213899 -306.40048 0 1171600 -306.40048 -306.40048 0.0051662686 0.0066980451 -0.061305085 0.070105845 -306.40048 0 1171700 -306.40048 -306.40048 0.0034773547 0.0044493243 0.0037473832 0.0022353565 -306.40048 0 1171738 -306.40048 -306.40048 0.00059557628 0.00052411754 -0.00010313763 0.0013657489 -306.40048 0 Loop time of 0.385561 on 1 procs for 437 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.400036795 -306.400483341 -306.400483341 Force two-norm initial, final = 0.33593 5.30086e-06 Force max component initial, final = 0.326921 1.61667e-06 Final line search alpha, max atom move = 1 1.61667e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32051 | 0.32051 | 0.32051 | 0.0 | 83.13 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 5.67 Comm | 0.011309 | 0.011309 | 0.011309 | 0.0 | 2.93 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.09 Other | | 0.03143 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1171738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171738 -306.39202 -306.39202 32.064703 -95.227961 24.134227 167.28784 -306.39202 0 1171800 -306.39218 -306.39218 2.7020346 2.6682414 8.4883234 -3.0504609 -306.39218 0 1171900 -306.39219 -306.39219 1.721911 2.8337473 -1.5184492 3.8504348 -306.39219 0 1172000 -306.3922 -306.3922 1.6843803 4.2485041 1.8106135 -1.0059767 -306.3922 0 1172100 -306.3922 -306.3922 -1.0115603 -3.4274379 -4.793646 5.1864029 -306.3922 0 1172200 -306.3922 -306.3922 -0.43049781 -0.10463051 -0.71449146 -0.47237146 -306.3922 0 1172300 -306.3922 -306.3922 -0.038783882 -0.020059347 -0.065066435 -0.031225864 -306.3922 0 1172400 -306.3922 -306.3922 -0.0016946846 0.0031410835 -0.0058004248 -0.0024247126 -306.3922 0 1172500 -306.3922 -306.3922 3.5104932e-07 -1.6312092e-06 3.2954148e-07 2.3548157e-06 -306.3922 0 1172600 -306.3922 -306.3922 -8.9289352e-09 -8.9889995e-09 -1.961476e-08 1.8169536e-09 -306.3922 0 1172619 -306.3922 -306.3922 6.6924141e-08 6.3986103e-08 5.8281861e-08 7.8504458e-08 -306.3922 0 Loop time of 0.730273 on 1 procs for 881 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.392019575 -306.392202019 -306.392202019 Force two-norm initial, final = 0.232045 1.40215e-10 Force max component initial, final = 0.198085 9.29398e-11 Final line search alpha, max atom move = 1 9.29398e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6336 | 0.6336 | 0.6336 | 0.0 | 86.76 Neigh | 0.014938 | 0.014938 | 0.014938 | 0.0 | 2.05 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 2.72 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.06094 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1172619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172619 -306.38871 -306.38871 -46.938801 -224.55617 28.102711 55.637053 -306.38871 0 1172700 -306.389 -306.389 -0.054708223 -0.10324228 -0.041701498 -0.019180889 -306.389 0 1172800 -306.389 -306.389 0.027824314 0.017990866 0.058485756 0.0069963194 -306.389 0 1172900 -306.389 -306.389 0.00064289678 -0.0030468372 0.010578483 -0.0056029551 -306.389 0 1173000 -306.389 -306.389 0.00062354029 0.00061532991 0.00068832449 0.00056696646 -306.389 0 1173035 -306.389 -306.389 2.082358e-06 -2.4838724e-05 2.6234183e-05 4.8516154e-06 -306.389 0 Loop time of 0.367404 on 1 procs for 416 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.388711253 -306.389001621 -306.389001621 Force two-norm initial, final = 0.282397 4.51225e-08 Force max component initial, final = 0.265911 3.10595e-08 Final line search alpha, max atom move = 1 3.10595e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31889 | 0.31889 | 0.31889 | 0.0 | 86.80 Neigh | 0.0056343 | 0.0056343 | 0.0056343 | 0.0 | 1.53 Comm | 0.010276 | 0.010276 | 0.010276 | 0.0 | 2.80 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.11 Other | | 0.03215 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1173035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173035 -306.39025 -306.39025 -108.82189 -310.57877 35.412137 -51.299033 -306.39025 0 1173100 -306.39095 -306.39095 2.8259973 0.72335496 4.8401772 2.9144597 -306.39095 0 1173200 -306.39096 -306.39096 2.1542073 1.0031567 1.0508201 4.4086451 -306.39096 0 1173300 -306.39096 -306.39096 1.116043 -0.19249781 2.0568796 1.4837472 -306.39096 0 1173400 -306.39096 -306.39096 -0.76347022 -0.76837848 -0.72214492 -0.79988725 -306.39096 0 1173500 -306.39096 -306.39096 -0.38273954 -0.53012811 -0.18211489 -0.43597562 -306.39096 0 1173600 -306.39096 -306.39096 -0.19262074 -0.068315209 -0.22336413 -0.2861829 -306.39096 0 1173700 -306.39096 -306.39096 -0.08040978 -0.073975909 -0.046733673 -0.12051976 -306.39096 0 1173800 -306.39096 -306.39096 -0.00402963 -0.006254058 -0.00061975599 -0.005215076 -306.39096 0 1173900 -306.39096 -306.39096 -4.9016969e-06 3.6612879e-06 -6.989905e-06 -1.1376474e-05 -306.39096 0 1174000 -306.39096 -306.39096 -1.2921585e-08 6.1824549e-08 -5.2861279e-08 -4.7728025e-08 -306.39096 0 1174100 -306.39096 -306.39096 -1.2260633e-08 -8.8041642e-10 -3.2002646e-08 -3.8988371e-09 -306.39096 0 1174200 -306.39096 -306.39096 -1.1891566e-09 -2.0330993e-09 -1.175733e-09 -3.5863759e-10 -306.39096 0 1174262 -306.39096 -306.39096 -6.9392568e-09 1.5479163e-10 -9.5012644e-09 -1.1471298e-08 -306.39096 0 Loop time of 1.07226 on 1 procs for 1227 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.390253898 -306.390961134 -306.390961134 Force two-norm initial, final = 0.385025 1.82428e-11 Force max component initial, final = 0.367746 1.358e-11 Final line search alpha, max atom move = 1 1.358e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93602 | 0.93602 | 0.93602 | 0.0 | 87.29 Neigh | 0.010464 | 0.010464 | 0.010464 | 0.0 | 0.98 Comm | 0.029445 | 0.029445 | 0.029445 | 0.0 | 2.75 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.10 Other | | 0.09499 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1174262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174262 -306.39726 -306.39726 -146.33452 -337.63745 44.748306 -146.11441 -306.39726 0 1174300 -306.39846 -306.39846 3.4787424 25.806777 -3.1024994 -12.26805 -306.39846 0 1174400 -306.39853 -306.39853 5.6754634 4.9091559 6.7361574 5.381077 -306.39853 0 1174500 -306.39854 -306.39854 0.32742709 0.073350666 0.25476403 0.65416658 -306.39854 0 1174600 -306.39854 -306.39854 0.54370824 0.75008987 0.93214904 -0.051114184 -306.39854 0 1174700 -306.39854 -306.39854 -0.00090232555 -0.0057005957 -0.0058641418 0.0088577609 -306.39854 0 1174800 -306.39854 -306.39854 -0.00098230445 -0.0014652159 -0.0011798509 -0.00030184646 -306.39854 0 1174900 -306.39854 -306.39854 -3.9691866e-05 2.2242905e-05 -2.7416184e-05 -0.00011390232 -306.39854 0 1175000 -306.39854 -306.39854 -7.1770584e-08 -3.9825988e-06 -2.8951037e-06 6.6623908e-06 -306.39854 0 1175100 -306.39854 -306.39854 2.0060707e-08 1.933251e-08 1.7177462e-08 2.3672148e-08 -306.39854 0 1175181 -306.39854 -306.39854 1.5688514e-09 2.5606192e-09 1.4209705e-09 7.2496455e-10 -306.39854 0 Loop time of 0.812445 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.397259281 -306.398541758 -306.398541758 Force two-norm initial, final = 0.45171 7.04283e-12 Force max component initial, final = 0.399703 3.03165e-12 Final line search alpha, max atom move = 1 3.03165e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70621 | 0.70621 | 0.70621 | 0.0 | 86.92 Neigh | 0.0098634 | 0.0098634 | 0.0098634 | 0.0 | 1.21 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 2.85 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.11 Other | | 0.0722 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1175181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175181 -306.41029 -306.41029 -155.7997 -302.51422 54.305942 -219.19083 -306.41029 0 1175200 -306.41181 -306.41181 142.79483 208.33546 74.934648 145.11439 -306.41181 0 1175300 -306.41207 -306.41207 1.0387371 1.2498127 1.1070795 0.75931909 -306.41207 0 1175400 -306.41208 -306.41208 0.95515819 1.1144354 0.98952839 0.76151082 -306.41208 0 1175500 -306.41208 -306.41208 0.85423869 0.58782195 1.556066 0.4188281 -306.41208 0 1175600 -306.41208 -306.41208 0.96461124 1.1307955 1.6907189 0.072319287 -306.41208 0 1175700 -306.41208 -306.41208 0.24195364 0.20588704 0.30135765 0.21861624 -306.41208 0 1175800 -306.41208 -306.41208 0.32973681 0.2584381 0.55531426 0.17545807 -306.41208 0 1175900 -306.41208 -306.41208 -0.0040923588 0.00094289961 0.012483873 -0.025703848 -306.41208 0 1176000 -306.41208 -306.41208 -0.0039670554 -0.0038554174 0.020381435 -0.028427184 -306.41208 0 1176100 -306.41208 -306.41208 8.2836717e-06 3.5770407e-05 -5.6786014e-06 -5.2407906e-06 -306.41208 0 1176192 -306.41208 -306.41208 3.8021712e-07 1.5535106e-06 -1.1192691e-05 1.0779832e-05 -306.41208 0 Loop time of 0.861313 on 1 procs for 1011 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.410291446 -306.412080966 -306.412080966 Force two-norm initial, final = 0.462289 1.93059e-08 Force max component initial, final = 0.358015 1.32373e-08 Final line search alpha, max atom move = 1 1.32373e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74674 | 0.74674 | 0.74674 | 0.0 | 86.70 Neigh | 0.011193 | 0.011193 | 0.011193 | 0.0 | 1.30 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 2.92 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.11 Other | | 0.07705 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176192 -306.42893 -306.42893 -136.03292 -216.28669 65.59913 -257.41119 -306.42893 0 1176200 -306.43005 -306.43005 3.3525081 -5.6216011 21.460541 -5.7814155 -306.43005 0 1176300 -306.43084 -306.43084 -0.96520487 -7.8318254 3.7940147 1.1421961 -306.43084 0 1176400 -306.43086 -306.43086 0.80926412 0.8285274 0.81261893 0.78664602 -306.43086 0 1176500 -306.43087 -306.43087 0.017759212 -0.024490406 0.049964616 0.027803425 -306.43087 0 1176600 -306.43087 -306.43087 -0.00052426272 -0.00013176237 0.00090938009 -0.0023504059 -306.43087 0 1176700 -306.43087 -306.43087 0.0030122118 0.0030631268 0.0026915156 0.003281993 -306.43087 0 1176800 -306.43087 -306.43087 -4.6814022e-05 -3.472723e-05 -9.3945992e-05 -1.1768845e-05 -306.43087 0 1176900 -306.43087 -306.43087 4.1312308e-06 8.5950242e-06 3.7027693e-06 9.5898882e-08 -306.43087 0 1176953 -306.43087 -306.43087 2.1067124e-08 1.5361477e-09 1.0303678e-08 5.1361547e-08 -306.43087 0 Loop time of 0.663414 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.428930286 -306.430867957 -306.430867957 Force two-norm initial, final = 0.422076 7.74737e-11 Force max component initial, final = 0.304529 6.07695e-11 Final line search alpha, max atom move = 1 6.07695e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54783 | 0.54783 | 0.54783 | 0.0 | 82.58 Neigh | 0.038799 | 0.038799 | 0.038799 | 0.0 | 5.85 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 3.02 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.10 Other | | 0.05587 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1176953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176953 -306.45043 -306.45043 -89.536315 -103.71617 81.333474 -246.22624 -306.45043 0 1177000 -306.4518 -306.4518 -2.2732405 -6.6808276 0.22381744 -0.36271128 -306.4518 0 1177100 -306.45195 -306.45195 1.2811015 1.6656442 0.18493267 1.9927276 -306.45195 0 1177200 -306.45195 -306.45195 0.85606859 1.2366723 1.8013947 -0.46986123 -306.45195 0 1177300 -306.45195 -306.45195 0.96810177 0.12082829 1.2248036 1.5586734 -306.45195 0 1177400 -306.45195 -306.45195 -0.1028443 -0.1204164 -0.03902406 -0.14909245 -306.45195 0 1177500 -306.45195 -306.45195 -0.00057500695 0.0002065898 -0.012960626 0.011029015 -306.45195 0 1177600 -306.45195 -306.45195 -0.00010907871 1.4105348e-05 -0.00017708669 -0.0001642548 -306.45195 0 1177659 -306.45195 -306.45195 -2.7841372e-09 9.0522754e-09 -2.1076163e-07 1.9335694e-07 -306.45195 0 Loop time of 0.612583 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 = linesearch alpha is zero Energy initial, next-to-last, final = -306.450425702 -306.451951803 -306.451951803 Force two-norm initial, final = 0.345555 5.30481e-09 Force max component initial, final = 0.291194 1.43931e-09 Final line search alpha, max atom move = 0.5 7.19656e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51542 | 0.51542 | 0.51542 | 0.0 | 84.14 Neigh | 0.024347 | 0.024347 | 0.024347 | 0.0 | 3.97 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 2.97 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.11 Other | | 0.05384 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177659 -306.4696 -306.4696 -25.432074 6.9047128 94.748753 -177.94969 -306.4696 0 1177700 -306.47021 -306.47021 -17.977225 -10.477167 -6.7669696 -36.687539 -306.47021 0 1177800 -306.47028 -306.47028 -8.7236715 -5.8499374 -17.868456 -2.4526209 -306.47028 0 1177900 -306.47032 -306.47032 -1.810084 -5.5417823 -0.4732984 0.58482884 -306.47032 0 1178000 -306.47032 -306.47032 -0.83995282 -1.8563698 -0.11354539 -0.54994323 -306.47032 0 1178100 -306.47032 -306.47032 -0.087708337 -0.10499824 0.02778025 -0.18590702 -306.47032 0 1178200 -306.47032 -306.47032 0.019228317 0.1929552 -0.098762362 -0.036507884 -306.47032 0 1178300 -306.47032 -306.47032 7.562e-06 0.00087496532 -0.00019050944 -0.00066176989 -306.47032 0 1178400 -306.47032 -306.47032 -1.9014472e-06 2.3032543e-07 5.5589147e-08 -5.9902562e-06 -306.47032 0 1178500 -306.47032 -306.47032 -2.4804339e-08 -2.4653794e-09 -3.4598724e-08 -3.7348912e-08 -306.47032 0 1178563 -306.47032 -306.47032 2.7038779e-08 3.3094694e-08 3.2722594e-08 1.5299049e-08 -306.47032 0 Loop time of 0.811678 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.469599693 -306.470318588 -306.470318588 Force two-norm initial, final = 0.24797 5.94086e-11 Force max component initial, final = 0.21039 3.91202e-11 Final line search alpha, max atom move = 1 3.91202e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66119 | 0.66119 | 0.66119 | 0.0 | 81.46 Neigh | 0.054237 | 0.054237 | 0.054237 | 0.0 | 6.68 Comm | 0.025948 | 0.025948 | 0.025948 | 0.0 | 3.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.06933 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178563 -306.48048 -306.48048 39.707744 77.556271 102.37365 -60.806689 -306.48048 0 1178600 -306.48056 -306.48056 0.5799363 -0.57066611 0.57149719 1.7389778 -306.48056 0 1178700 -306.48057 -306.48057 1.1052655 -1.5238961 2.401437 2.4382555 -306.48057 0 1178800 -306.48057 -306.48057 0.83414845 -0.53529296 1.4114282 1.6263101 -306.48057 0 1178900 -306.48057 -306.48057 1.0395226 2.245467 0.42520885 0.44789206 -306.48057 0 1179000 -306.48058 -306.48058 -0.14404326 -0.016002281 -0.054464419 -0.36166309 -306.48058 0 1179100 -306.48058 -306.48058 -0.075582554 -0.022592246 -0.0067288476 -0.19742657 -306.48058 0 1179200 -306.48058 -306.48058 -0.034624587 -0.12038249 -0.072379595 0.088888323 -306.48058 0 1179300 -306.48058 -306.48058 -0.0074994686 -0.040414348 -0.0091139484 0.027029891 -306.48058 0 1179340 -306.48058 -306.48058 -0.00013166677 -0.0023407213 -0.0014097162 0.0033554372 -306.48058 0 Loop time of 0.674813 on 1 procs for 777 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480478191 -306.480575751 -306.480575751 Force two-norm initial, final = 0.169487 5.20844e-06 Force max component initial, final = 0.121019 3.96738e-06 Final line search alpha, max atom move = 1 3.96738e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57846 | 0.57846 | 0.57846 | 0.0 | 85.72 Neigh | 0.014319 | 0.014319 | 0.014319 | 0.0 | 2.12 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 2.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.11 Other | | 0.06101 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1179340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179340 -306.47887 -306.47887 100.42457 110.48278 105.21914 85.571793 -306.47887 0 1179400 -306.47911 -306.47911 -6.2573705 -11.40984 -3.282117 -4.0801545 -306.47911 0 1179500 -306.47912 -306.47912 0.38869059 0.76093402 0.17339927 0.2317385 -306.47912 0 1179600 -306.47912 -306.47912 0.40042192 0.28632921 0.10968063 0.80525594 -306.47912 0 1179700 -306.47912 -306.47912 0.017545246 -0.17498325 -0.42722317 0.65484216 -306.47912 0 1179800 -306.47912 -306.47912 0.00076294403 0.015976918 0.0076234155 -0.021311502 -306.47912 0 1179900 -306.47912 -306.47912 0.0019021359 0.0024501351 0.0018014075 0.0014548651 -306.47912 0 1180000 -306.47912 -306.47912 5.477728e-06 6.5588792e-06 3.6460025e-06 6.2283021e-06 -306.47912 0 1180100 -306.47912 -306.47912 1.8152617e-07 -8.5068585e-08 4.7582454e-07 1.5382256e-07 -306.47912 0 1180200 -306.47912 -306.47912 3.9888523e-08 6.0542636e-09 4.9709167e-08 6.3902137e-08 -306.47912 0 1180300 -306.47912 -306.47912 -3.2659156e-09 -1.9472275e-09 -5.1708936e-09 -2.6796255e-09 -306.47912 0 1180346 -306.47912 -306.47912 -2.4780783e-09 1.3870691e-09 -4.8807193e-09 -3.9405846e-09 -306.47912 0 Loop time of 0.817617 on 1 procs for 1006 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.47886665 -306.479120709 -306.479120709 Force two-norm initial, final = 0.212224 9.53441e-12 Force max component initial, final = 0.130607 5.77042e-12 Final line search alpha, max atom move = 1 5.77042e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70587 | 0.70587 | 0.70587 | 0.0 | 86.33 Neigh | 0.01363 | 0.01363 | 0.01363 | 0.0 | 1.67 Comm | 0.02366 | 0.02366 | 0.02366 | 0.0 | 2.89 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.10 Other | | 0.07342 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1180346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180346 -306.46463 -306.46463 150.93235 119.11548 104.24008 229.44149 -306.46463 0 1180400 -306.46587 -306.46587 -7.6608756 42.532434 -2.7808486 -62.734212 -306.46587 0 1180500 -306.46596 -306.46596 3.7432938 1.5653532 7.8072956 1.8572326 -306.46596 0 1180600 -306.46596 -306.46596 0.87680069 0.51739793 1.2494304 0.86357371 -306.46596 0 1180700 -306.46596 -306.46596 -0.77991332 -1.127292 -2.1368347 0.92438681 -306.46596 0 1180800 -306.46596 -306.46596 -0.027588245 0.0027208786 -0.037487086 -0.047998529 -306.46596 0 1180900 -306.46596 -306.46596 -0.00019052563 -0.00038083345 0.00021705253 -0.00040779597 -306.46596 0 1180926 -306.46596 -306.46596 3.8472185e-05 0.00014672605 -1.5947564e-06 -2.971474e-05 -306.46596 0 Loop time of 0.494243 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 = -306.464630046 -306.46596309 -306.46596309 Force two-norm initial, final = 0.346874 1.79267e-07 Force max component initial, final = 0.271282 1.73542e-07 Final line search alpha, max atom move = 1 1.73542e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40663 | 0.40663 | 0.40663 | 0.0 | 82.27 Neigh | 0.029976 | 0.029976 | 0.029976 | 0.0 | 6.07 Comm | 0.015609 | 0.015609 | 0.015609 | 0.0 | 3.16 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.04138 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180926 -306.44156 -306.44156 181.80206 109.68438 98.280885 337.44091 -306.44156 0 1181000 -306.44422 -306.44422 11.539316 9.9481055 8.7587116 15.91113 -306.44422 0 1181100 -306.44436 -306.44436 1.9061044 2.4513237 3.4892325 -0.22224294 -306.44436 0 1181200 -306.44436 -306.44436 1.9345733 0.90254991 3.7427448 1.1584251 -306.44436 0 1181300 -306.44437 -306.44437 -0.49565198 -0.39266849 -0.67628884 -0.41799862 -306.44437 0 1181400 -306.44437 -306.44437 -0.10980544 -0.46115145 0.25817042 -0.12643529 -306.44437 0 1181500 -306.44437 -306.44437 -0.012602336 0.0099112611 -0.027223276 -0.020494993 -306.44437 0 1181600 -306.44437 -306.44437 -0.16528921 -0.08509274 -0.20820927 -0.20256563 -306.44437 0 1181674 -306.44437 -306.44437 -0.0040675087 -0.0048850703 -0.029679252 0.022361797 -306.44437 0 Loop time of 0.660044 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 = -306.441560848 -306.44437303 -306.44437303 Force two-norm initial, final = 0.463963 4.74418e-05 Force max component initial, final = 0.399098 3.51155e-05 Final line search alpha, max atom move = 1 3.51155e-05 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53694 | 0.53694 | 0.53694 | 0.0 | 81.35 Neigh | 0.044995 | 0.044995 | 0.044995 | 0.0 | 6.82 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 3.24 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.10 Other | | 0.05598 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 117 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 : 1181674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181674 -306.41494 -306.41494 188.85578 89.125989 85.647127 391.79422 -306.41494 0 1181700 -306.41851 -306.41851 16.425326 15.034824 17.385233 16.855922 -306.41851 0 1181800 -306.41883 -306.41883 -1.4453878 -9.2306508 5.3743682 -0.47988081 -306.41883 0 1181900 -306.41887 -306.41887 0.032222874 -1.1851714 1.6668819 -0.38504191 -306.41887 0 1182000 -306.41887 -306.41887 -0.95087431 -0.54984156 -1.1930268 -1.1097546 -306.41887 0 1182100 -306.41887 -306.41887 0.39057376 0.74644995 0.20958961 0.21568173 -306.41887 0 1182200 -306.41887 -306.41887 -0.012572543 -0.013636683 -0.010965532 -0.013115416 -306.41887 0 1182300 -306.41887 -306.41887 -0.00077508142 -0.00066023955 -0.0014723223 -0.00019268243 -306.41887 0 1182358 -306.41887 -306.41887 -0.00024489634 -0.003968966 0.0039795393 -0.00074526229 -306.41887 0 Loop time of 0.582821 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.414944319 -306.418871961 -306.418871961 Force two-norm initial, final = 0.523813 6.86888e-06 Force max component initial, final = 0.463563 4.71038e-06 Final line search alpha, max atom move = 1 4.71038e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47752 | 0.47752 | 0.47752 | 0.0 | 81.93 Neigh | 0.037503 | 0.037503 | 0.037503 | 0.0 | 6.43 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 3.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.10 Other | | 0.04868 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 94 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182358 -306.38898 -306.38898 176.66942 64.584233 67.760968 397.66304 -306.38898 0 1182400 -306.3931 -306.3931 -76.26359 -58.553013 -75.957656 -94.280102 -306.3931 0 1182500 -306.39328 -306.39328 -4.8790016 -1.0935603 -8.2865533 -5.2568914 -306.39328 0 1182600 -306.39329 -306.39329 0.024771782 0.019815396 0.047786191 0.0067137589 -306.39329 0 1182700 -306.39329 -306.39329 0.2602472 0.21964742 0.24688778 0.31420638 -306.39329 0 1182800 -306.39329 -306.39329 0.0044866307 0.0049065177 0.0042963315 0.0042570431 -306.39329 0 1182900 -306.39329 -306.39329 -5.4087818e-05 -4.7747953e-05 -6.6253732e-05 -4.826177e-05 -306.39329 0 1182960 -306.39329 -306.39329 -4.3188313e-06 -4.1509437e-06 -1.1737878e-05 2.9323281e-06 -306.39329 0 Loop time of 0.523821 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 = -306.388980656 -306.393291512 -306.393291512 Force two-norm initial, final = 0.52796 1.51721e-08 Force max component initial, final = 0.4707 1.38989e-08 Final line search alpha, max atom move = 1 1.38989e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42504 | 0.42504 | 0.42504 | 0.0 | 81.14 Neigh | 0.038043 | 0.038043 | 0.038043 | 0.0 | 7.26 Comm | 0.016285 | 0.016285 | 0.016285 | 0.0 | 3.11 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.10 Other | | 0.0438 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182960 -306.36593 -306.36593 155.98086 43.233918 48.576834 376.13183 -306.36593 0 1183000 -306.36986 -306.36986 -19.168269 -15.729698 -27.088733 -14.686376 -306.36986 0 1183100 -306.37002 -306.37002 -0.37163017 -0.65502662 -0.022074435 -0.43778946 -306.37002 0 1183200 -306.37003 -306.37003 0.26017669 0.69670706 -0.40295462 0.48677763 -306.37003 0 1183300 -306.37003 -306.37003 0.45512688 -0.43645432 0.85124641 0.95058856 -306.37003 0 1183400 -306.37003 -306.37003 0.040142648 0.35435166 -0.38960577 0.15568205 -306.37003 0 1183500 -306.37003 -306.37003 0.0080121196 0.021390351 -0.0093245488 0.011970557 -306.37003 0 1183600 -306.37003 -306.37003 0.006655938 0.0065537931 0.010627407 0.0027866136 -306.37003 0 1183700 -306.37003 -306.37003 0.00010167136 0.00027956611 -0.00069858521 0.00072403316 -306.37003 0 1183800 -306.37003 -306.37003 1.0180862e-05 1.0229085e-05 1.0095677e-05 1.0217825e-05 -306.37003 0 1183900 -306.37003 -306.37003 9.6739924e-08 7.8450615e-08 1.1656576e-07 9.52034e-08 -306.37003 0 1183943 -306.37003 -306.37003 -1.0701114e-09 -1.7637862e-09 4.2827108e-09 -5.7292589e-09 -306.37003 0 Loop time of 0.834169 on 1 procs for 983 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.365925287 -306.370027093 -306.370027093 Force two-norm initial, final = 0.499957 1.74748e-11 Force max component initial, final = 0.445385 6.78353e-12 Final line search alpha, max atom move = 1 6.78353e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71479 | 0.71479 | 0.71479 | 0.0 | 85.69 Neigh | 0.019531 | 0.019531 | 0.019531 | 0.0 | 2.34 Comm | 0.024132 | 0.024132 | 0.024132 | 0.0 | 2.89 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.07468 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1183943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183943 -306.34665 -306.34665 139.68451 39.038798 29.505529 350.5092 -306.34665 0 1184000 -306.35018 -306.35018 2.1407684 20.154579 -36.238867 22.506594 -306.35018 0 1184100 -306.35027 -306.35027 -0.28554792 -0.49884383 -0.030395329 -0.32740461 -306.35027 0 1184200 -306.35027 -306.35027 -0.094428225 0.053082762 -0.38244276 0.046075321 -306.35027 0 1184300 -306.35027 -306.35027 -0.062429093 0.054123182 0.046448879 -0.28785934 -306.35027 0 1184400 -306.35027 -306.35027 -0.19994511 -0.23030972 -0.18383847 -0.18568715 -306.35027 0 1184500 -306.35027 -306.35027 -0.00035688145 -0.00050569128 -0.00038800592 -0.00017694714 -306.35027 0 1184600 -306.35027 -306.35027 -2.5734663e-06 -1.2433297e-05 1.1263241e-06 3.586574e-06 -306.35027 0 1184700 -306.35027 -306.35027 -7.7478031e-06 -8.6989635e-06 -6.9464722e-06 -7.5979737e-06 -306.35027 0 1184733 -306.35027 -306.35027 -2.3176608e-08 1.0832811e-07 -1.7433327e-07 -3.524665e-09 -306.35027 0 Loop time of 0.691093 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.346651942 -306.350271352 -306.350271352 Force two-norm initial, final = 0.466901 2.68573e-10 Force max component initial, final = 0.415186 2.06566e-10 Final line search alpha, max atom move = 1 2.06566e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58855 | 0.58855 | 0.58855 | 0.0 | 85.16 Neigh | 0.019162 | 0.019162 | 0.019162 | 0.0 | 2.77 Comm | 0.020303 | 0.020303 | 0.020303 | 0.0 | 2.94 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.11 Other | | 0.06214 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184733 -306.33121 -306.33121 139.03102 68.71483 11.377639 337.00058 -306.33121 0 1184800 -306.33428 -306.33428 -5.6000205 1.7924735 -18.68871 0.096174893 -306.33428 0 1184900 -306.33433 -306.33433 2.3505438 3.5648611 0.8536171 2.6331533 -306.33433 0 1185000 -306.33433 -306.33433 0.18858936 0.30120278 0.22395988 0.040605422 -306.33433 0 1185100 -306.33433 -306.33433 -0.04461268 -0.047194956 -0.05331963 -0.033323454 -306.33433 0 1185200 -306.33433 -306.33433 -0.052539421 -0.03572394 -0.034810897 -0.087083425 -306.33433 0 1185300 -306.33433 -306.33433 -0.010380009 -0.022846933 -0.023964379 0.015671285 -306.33433 0 1185400 -306.33433 -306.33433 -0.022311905 -0.02909235 -0.022016759 -0.015826607 -306.33433 0 1185500 -306.33433 -306.33433 0.0092306709 0.01877681 0.013236909 -0.0043217056 -306.33433 0 1185600 -306.33433 -306.33433 7.8657073e-05 3.7359398e-05 4.1923767e-05 0.00015668805 -306.33433 0 1185700 -306.33433 -306.33433 -5.9111649e-06 -6.546058e-06 -5.3347851e-06 -5.8526517e-06 -306.33433 0 1185800 -306.33433 -306.33433 -9.0875727e-08 -1.6245945e-07 -3.6085492e-08 -7.4082242e-08 -306.33433 0 1185861 -306.33433 -306.33433 -1.7580717e-09 2.1086662e-09 -4.121986e-09 -3.2608952e-09 -306.33433 0 Loop time of 0.968694 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.331214461 -306.334327258 -306.334327258 Force two-norm initial, final = 0.45077 7.19889e-12 Force max component initial, final = 0.399306 4.88573e-12 Final line search alpha, max atom move = 1 4.88573e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82955 | 0.82955 | 0.82955 | 0.0 | 85.64 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 2.44 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 2.92 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.10 Other | | 0.08604 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185861 -306.34265 -306.34265 -107.2821 -54.702292 -20.323747 -246.82027 -306.34265 0 1185900 -306.34328 -306.34328 -3.2613163 2.5784134 -4.8985058 -7.4638565 -306.34328 0 1186000 -306.34335 -306.34335 -0.037244118 -1.1370559 1.2311997 -0.20587614 -306.34335 0 1186100 -306.34335 -306.34335 -0.82413311 -0.59915261 -1.3633222 -0.50992456 -306.34335 0 1186200 -306.34335 -306.34335 -0.25330774 -0.40005184 -0.091167204 -0.26870419 -306.34335 0 1186300 -306.34335 -306.34335 0.019074873 0.0052803546 0.018460755 0.033483509 -306.34335 0 1186312 -306.34335 -306.34335 0.023594692 0.026630947 0.021927764 0.022225366 -306.34335 0 Loop time of 0.400321 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.342647531 -306.343346889 -306.343346889 Force two-norm initial, final = 0.308351 5.55522e-05 Force max component initial, final = 0.292538 3.15568e-05 Final line search alpha, max atom move = 1 3.15568e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33472 | 0.33472 | 0.33472 | 0.0 | 83.61 Neigh | 0.017786 | 0.017786 | 0.017786 | 0.0 | 4.44 Comm | 0.011956 | 0.011956 | 0.011956 | 0.0 | 2.99 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.10 Other | | 0.03534 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1186312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186312 -306.32647 -306.32647 135.91551 104.8732 -30.639176 333.51251 -306.32647 0 1186400 -306.329 -306.329 -11.160515 -13.822644 -8.4711538 -11.187746 -306.329 0 1186500 -306.32905 -306.32905 1.7591946 -0.24882606 2.8951734 2.6312364 -306.32905 0 1186600 -306.32905 -306.32905 0.2481355 0.6215425 0.026977825 0.095886194 -306.32905 0 1186700 -306.32905 -306.32905 0.0028139073 0.0072614383 0.0090019006 -0.007821617 -306.32905 0 1186800 -306.32905 -306.32905 0.00036963669 -0.0036180152 -0.00073641199 0.0054633372 -306.32905 0 1186843 -306.32905 -306.32905 0.0074043249 -0.024311741 0.0020558466 0.044468869 -306.32905 0 Loop time of 0.487001 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.326467991 -306.32905449 -306.32905449 Force two-norm initial, final = 0.45069 6.30306e-05 Force max component initial, final = 0.395208 5.26919e-05 Final line search alpha, max atom move = 1 5.26919e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41459 | 0.41459 | 0.41459 | 0.0 | 85.13 Neigh | 0.013581 | 0.013581 | 0.013581 | 0.0 | 2.79 Comm | 0.014247 | 0.014247 | 0.014247 | 0.0 | 2.93 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.11 Other | | 0.04398 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1186843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186843 -306.31576 -306.31576 142.46545 140.03037 -39.480315 326.84628 -306.31576 0 1186900 -306.3178 -306.3178 8.4190376 8.104131 9.2747337 7.878248 -306.3178 0 1187000 -306.31786 -306.31786 1.8029969 1.9570313 1.4403584 2.011601 -306.31786 0 1187100 -306.31786 -306.31786 0.1428113 0.13249718 0.17769583 0.11824088 -306.31786 0 1187200 -306.31786 -306.31786 0.025416954 0.017379441 0.018461768 0.040409654 -306.31786 0 1187300 -306.31786 -306.31786 1.7977195e-07 6.324751e-08 2.0989705e-07 2.6617129e-07 -306.31786 0 1187400 -306.31786 -306.31786 -1.4563076e-09 1.4799323e-08 -1.4105248e-08 -5.0629969e-09 -306.31786 0 1187452 -306.31786 -306.31786 2.8985584e-09 2.5911793e-09 1.7092106e-09 4.3952853e-09 -306.31786 0 Loop time of 0.528 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.315757957 -306.317859288 -306.317859288 Force two-norm initial, final = 0.450952 2.14675e-11 Force max component initial, final = 0.387414 5.20957e-12 Final line search alpha, max atom move = 1 5.20957e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44007 | 0.44007 | 0.44007 | 0.0 | 83.35 Neigh | 0.025224 | 0.025224 | 0.025224 | 0.0 | 4.78 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 3.09 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.10 Other | | 0.04575 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1187452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187452 -306.30789 -306.30789 144.85203 160.49899 -42.673147 316.73025 -306.30789 0 1187500 -306.30943 -306.30943 15.107644 21.590898 0.61880605 23.113227 -306.30943 0 1187600 -306.30951 -306.30951 -1.1177192 -1.2078818 -2.2352155 0.089939764 -306.30951 0 1187700 -306.30951 -306.30951 -0.52536039 -0.1100931 -0.89713905 -0.56884903 -306.30951 0 1187800 -306.30952 -306.30952 -1.0367329 -0.12527711 -1.3406092 -1.6443125 -306.30952 0 1187900 -306.30952 -306.30952 -0.0023485346 -0.00079893315 -0.00099321146 -0.0052534593 -306.30952 0 1188000 -306.30952 -306.30952 -0.01336005 -0.014508216 -0.012693357 -0.012878579 -306.30952 0 1188070 -306.30952 -306.30952 -3.6168967e-07 -0.00055059575 -0.000185386 0.00073489668 -306.30952 0 Loop time of 0.554298 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307885743 -306.309515477 -306.309515477 Force two-norm initial, final = 0.443483 1.17034e-06 Force max component initial, final = 0.375525 8.71292e-07 Final line search alpha, max atom move = 1 8.71292e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46544 | 0.46544 | 0.46544 | 0.0 | 83.97 Neigh | 0.022134 | 0.022134 | 0.022134 | 0.0 | 3.99 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 2.98 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04956 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188070 -306.30282 -306.30282 137.07272 160.54386 -39.856878 290.53118 -306.30282 0 1188100 -306.30388 -306.30388 7.2702748 53.585955 17.035844 -48.810975 -306.30388 0 1188200 -306.30396 -306.30396 -1.1548614 -0.92289693 -1.4755603 -1.066127 -306.30396 0 1188300 -306.30396 -306.30396 -1.3013164 -1.2236226 -0.85058424 -1.8297423 -306.30396 0 1188400 -306.30396 -306.30396 -0.70813469 -0.29071672 -1.1550147 -0.67867264 -306.30396 0 1188500 -306.30396 -306.30396 0.018808211 -0.025151642 -0.032286257 0.11386253 -306.30396 0 1188600 -306.30396 -306.30396 0.18475104 0.20342701 0.24394516 0.10688096 -306.30396 0 1188700 -306.30396 -306.30396 0.06365504 0.057431671 0.081756152 0.051777297 -306.30396 0 1188800 -306.30396 -306.30396 0.0011975195 0.010097622 -8.068821e-05 -0.0064243751 -306.30396 0 1188900 -306.30396 -306.30396 1.2092069e-05 -5.0770826e-05 0.00017433674 -8.7289702e-05 -306.30396 0 1189000 -306.30396 -306.30396 5.3843405e-07 4.7720288e-06 -1.1109055e-05 7.9523285e-06 -306.30396 0 1189100 -306.30396 -306.30396 -8.2272033e-10 -1.042141e-07 1.100173e-07 -8.2713634e-09 -306.30396 0 1189200 -306.30396 -306.30396 -6.6893063e-09 -5.7951798e-09 -5.9330416e-09 -8.3396977e-09 -306.30396 0 1189208 -306.30396 -306.30396 -1.4634139e-09 -1.1489508e-09 -1.1587224e-09 -2.0825685e-09 -306.30396 0 Loop time of 0.98261 on 1 procs for 1138 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302818353 -306.303964529 -306.303964529 Force two-norm initial, final = 0.409864 6.02873e-12 Force max component initial, final = 0.344553 2.46976e-12 Final line search alpha, max atom move = 1 2.46976e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8454 | 0.8454 | 0.8454 | 0.0 | 86.04 Neigh | 0.021473 | 0.021473 | 0.021473 | 0.0 | 2.19 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 2.81 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.08693 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 55 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 : 1189208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189208 -306.30025 -306.30025 116.45508 141.91651 -33.233888 240.6826 -306.30025 0 1189300 -306.30092 -306.30092 -13.785921 -11.445362 -12.488737 -17.423665 -306.30092 0 1189400 -306.30093 -306.30093 -1.162613 -0.96223396 -1.1654859 -1.3601191 -306.30093 0 1189500 -306.30093 -306.30093 -0.59601247 -0.65765641 -0.89304791 -0.23733309 -306.30093 0 1189600 -306.30093 -306.30093 0.0041247308 -0.020928707 0.12715633 -0.09385343 -306.30093 0 1189700 -306.30093 -306.30093 -0.019605365 -0.022238642 -0.019828642 -0.016748811 -306.30093 0 1189799 -306.30093 -306.30093 -0.025719436 -0.028998759 -0.023356717 -0.024802832 -306.30093 0 Loop time of 0.54154 on 1 procs for 591 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 = -306.300251023 -306.300929085 -306.300929085 Force two-norm initial, final = 0.342293 5.33679e-05 Force max component initial, final = 0.285505 3.44013e-05 Final line search alpha, max atom move = 1 3.44013e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4606 | 0.4606 | 0.4606 | 0.0 | 85.05 Neigh | 0.015573 | 0.015573 | 0.015573 | 0.0 | 2.88 Comm | 0.016146 | 0.016146 | 0.016146 | 0.0 | 2.98 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.04858 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 35 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189799 -306.29924 -306.29924 86.777341 108.93512 -26.996324 178.39323 -306.29924 0 1189800 -306.29926 -306.29926 -61.115979 -48.66435 -124.43775 -10.245838 -306.29926 0 1189900 -306.29955 -306.29955 -3.8191377 -2.5884391 -5.2369443 -3.6320296 -306.29955 0 1190000 -306.29955 -306.29955 -0.14159812 -0.084795459 -0.14521259 -0.19478632 -306.29955 0 1190100 -306.29955 -306.29955 -0.13836482 0.080790516 -0.37222243 -0.12366255 -306.29955 0 1190200 -306.29955 -306.29955 0.26171154 0.2636262 0.30514304 0.21636537 -306.29955 0 1190300 -306.29955 -306.29955 0.049171249 0.037844006 0.045533437 0.064136303 -306.29955 0 1190400 -306.29955 -306.29955 0.0083362008 0.0069705379 0.0083780716 0.0096599929 -306.29955 0 1190500 -306.29955 -306.29955 0.00030197318 0.00033881791 0.00032933245 0.00023776918 -306.29955 0 1190600 -306.29955 -306.29955 2.8814319e-06 3.0567141e-06 3.1602539e-06 2.4273278e-06 -306.29955 0 1190700 -306.29955 -306.29955 2.6912078e-09 1.3843215e-08 3.6457036e-08 -4.2226627e-08 -306.29955 0 1190733 -306.29955 -306.29955 9.7236772e-10 6.4370033e-10 -4.1945396e-10 2.6928568e-09 -306.29955 0 Loop time of 0.796459 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29923982 -306.299552993 -306.299552993 Force two-norm initial, final = 0.254543 4.70759e-12 Force max component initial, final = 0.211658 3.19494e-12 Final line search alpha, max atom move = 1 3.19494e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68015 | 0.68015 | 0.68015 | 0.0 | 85.40 Neigh | 0.023003 | 0.023003 | 0.023003 | 0.0 | 2.89 Comm | 0.023678 | 0.023678 | 0.023678 | 0.0 | 2.97 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Other | | 0.06867 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 1190733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190733 -306.29876 -306.29876 51.72221 65.142812 -19.766257 109.79008 -306.29876 0 1190800 -306.29884 -306.29884 -5.4467059 -2.7977526 -9.0481945 -4.4941706 -306.29884 0 1190900 -306.29885 -306.29885 0.055736751 0.25505157 -0.16260645 0.074765136 -306.29885 0 1191000 -306.29885 -306.29885 0.06040857 0.023227005 0.11807427 0.039924434 -306.29885 0 1191034 -306.29885 -306.29885 0.027714795 0.022829695 0.036264099 0.024050592 -306.29885 0 Loop time of 0.276243 on 1 procs for 301 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 = -306.298756953 -306.298845619 -306.298845619 Force two-norm initial, final = 0.154686 7.27024e-05 Force max component initial, final = 0.130281 4.30395e-05 Final line search alpha, max atom move = 1 4.30395e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23145 | 0.23145 | 0.23145 | 0.0 | 83.78 Neigh | 0.012289 | 0.012289 | 0.012289 | 0.0 | 4.45 Comm | 0.0082927 | 0.0082927 | 0.0082927 | 0.0 | 3.00 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.10 Other | | 0.02389 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 1191034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191034 -306.29838 -306.29838 13.26766 16.400557 -11.128462 34.530885 -306.29838 0 1191100 -306.2984 -306.2984 -0.77898737 -1.3326916 0.40268083 -1.4069513 -306.2984 0 1191200 -306.2984 -306.2984 -0.19219285 0.10952505 -0.17490832 -0.51119527 -306.2984 0 1191300 -306.2984 -306.2984 -0.13070067 0.1550313 -0.32766961 -0.21946371 -306.2984 0 1191400 -306.2984 -306.2984 0.58888589 0.69297907 0.53344042 0.54023818 -306.2984 0 1191500 -306.2984 -306.2984 -0.12558998 -0.12632047 -0.037083021 -0.21336644 -306.2984 0 1191600 -306.2984 -306.2984 -0.036067112 -0.077188575 -0.050863491 0.01985073 -306.2984 0 1191700 -306.2984 -306.2984 -0.011687038 -0.014527331 -0.011017236 -0.0095165472 -306.2984 0 1191800 -306.2984 -306.2984 1.3318748e-05 -0.0022022047 0.0013450739 0.00089708699 -306.2984 0 1191900 -306.2984 -306.2984 -3.4851554e-06 -2.9170785e-06 -2.933769e-06 -4.6046188e-06 -306.2984 0 1191996 -306.2984 -306.2984 -2.0902402e-09 3.4244328e-10 -2.3032947e-09 -4.3098692e-09 -306.2984 0 Loop time of 0.832787 on 1 procs for 962 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298379903 -306.298397466 -306.298397466 Force two-norm initial, final = 0.0493448 8.01832e-12 Force max component initial, final = 0.0409791 5.11457e-12 Final line search alpha, max atom move = 1 5.11457e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72959 | 0.72959 | 0.72959 | 0.0 | 87.61 Neigh | 0.0033922 | 0.0033922 | 0.0033922 | 0.0 | 0.41 Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 2.81 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.10 Other | | 0.07533 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191996 -306.29847 -306.29847 -28.694944 -33.85026 -3.4606248 -48.773947 -306.29847 0 1192000 -306.29854 -306.29854 -101.39951 -70.50511 -193.28711 -40.406317 -306.29854 0 1192100 -306.29859 -306.29859 0.21859985 1.1690295 1.1413952 -1.6546252 -306.29859 0 1192200 -306.29859 -306.29859 -0.078401266 -0.026162319 -0.24460758 0.035566099 -306.29859 0 1192300 -306.29859 -306.29859 -0.081375883 0.020737508 -0.37978643 0.11492127 -306.29859 0 1192400 -306.29859 -306.29859 -0.033068203 -0.1940061 0.089521452 0.0052800425 -306.29859 0 1192472 -306.29859 -306.29859 -0.0026538046 0.0051986748 -0.005550745 -0.0076093435 -306.29859 0 Loop time of 0.401807 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.298470236 -306.298593771 -306.298593771 Force two-norm initial, final = 0.080657 1.27925e-05 Force max component initial, final = 0.0578828 9.03023e-06 Final line search alpha, max atom move = 1 9.03023e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34574 | 0.34574 | 0.34574 | 0.0 | 86.05 Neigh | 0.0096641 | 0.0096641 | 0.0096641 | 0.0 | 2.41 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 2.84 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.11 Other | | 0.03447 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 1192472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192472 -306.29999 -306.29999 -72.666158 -82.212867 3.1398177 -138.92542 -306.29999 0 1192500 -306.30039 -306.30039 0.37650637 3.8728611 -3.9658567 1.2225147 -306.30039 0 1192600 -306.30043 -306.30043 0.0068090097 -2.2270457 1.4686795 0.77879322 -306.30043 0 1192700 -306.30043 -306.30043 0.39472119 1.9181186 0.29888933 -1.0328444 -306.30043 0 1192800 -306.30043 -306.30043 0.072968695 0.23190057 0.15020902 -0.1632035 -306.30043 0 1192900 -306.30043 -306.30043 -0.037183638 -0.029350653 -0.03659101 -0.04560925 -306.30043 0 1192983 -306.30043 -306.30043 -0.020837908 -0.055881962 -0.035984964 0.029353203 -306.30043 0 Loop time of 0.457058 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29999092 -306.300431772 -306.300431772 Force two-norm initial, final = 0.202733 9.18415e-05 Force max component initial, final = 0.164861 6.631e-05 Final line search alpha, max atom move = 1 6.631e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38191 | 0.38191 | 0.38191 | 0.0 | 83.56 Neigh | 0.022172 | 0.022172 | 0.022172 | 0.0 | 4.85 Comm | 0.013723 | 0.013723 | 0.013723 | 0.0 | 3.00 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.03873 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 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 : 1192983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192983 -306.30386 -306.30386 -113.53392 -124.25619 10.86138 -227.20694 -306.30386 0 1193000 -306.30467 -306.30467 -15.827218 -26.875667 -20.642593 0.036606565 -306.30467 0 1193100 -306.30482 -306.30482 4.3039919 2.3951647 4.6480107 5.8688003 -306.30482 0 1193200 -306.30483 -306.30483 -0.52454182 -0.45551061 -0.37888267 -0.73923219 -306.30483 0 1193300 -306.30483 -306.30483 0.0023298562 -0.0013928627 0.0005542397 0.0078281917 -306.30483 0 1193400 -306.30483 -306.30483 0.0023638605 0.0021418268 0.0025374364 0.0024123182 -306.30483 0 1193500 -306.30483 -306.30483 1.5622633e-06 5.6767306e-06 4.5931968e-07 -1.4492604e-06 -306.30483 0 1193600 -306.30483 -306.30483 5.708493e-08 6.268292e-08 1.8784746e-08 8.9787122e-08 -306.30483 0 1193700 -306.30483 -306.30483 -8.5442699e-09 -5.9159322e-09 -9.701978e-09 -1.0014899e-08 -306.30483 0 1193701 -306.30483 -306.30483 1.573504e-10 -8.1309612e-10 -3.6817855e-10 1.6533259e-09 -306.30483 0 Loop time of 0.657533 on 1 procs for 718 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303858848 -306.304827312 -306.304827312 Force two-norm initial, final = 0.32135 3.47993e-12 Force max component initial, final = 0.269584 1.96169e-12 Final line search alpha, max atom move = 1 1.96169e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54826 | 0.54826 | 0.54826 | 0.0 | 83.38 Neigh | 0.032424 | 0.032424 | 0.032424 | 0.0 | 4.93 Comm | 0.019756 | 0.019756 | 0.019756 | 0.0 | 3.00 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.05628 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1193701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193701 -306.31088 -306.31088 -146.21066 -149.57081 17.611343 -306.67251 -306.31088 0 1193800 -306.31251 -306.31251 -1.7597115 -2.8627647 -0.56351674 -1.8528531 -306.31251 0 1193900 -306.31254 -306.31254 0.79944745 1.432078 0.41651334 0.54975105 -306.31254 0 1194000 -306.31254 -306.31254 0.41916136 0.65489478 0.70563099 -0.1030417 -306.31254 0 1194100 -306.31254 -306.31254 0.017611222 -0.018278759 -0.063296953 0.13440938 -306.31254 0 1194200 -306.31254 -306.31254 -0.013801795 -0.094612159 -0.15284343 0.2060502 -306.31254 0 1194300 -306.31254 -306.31254 0.012690208 0.012024411 -0.07526039 0.1013066 -306.31254 0 1194400 -306.31254 -306.31254 0.051986005 0.058712583 0.010582549 0.086662884 -306.31254 0 1194500 -306.31254 -306.31254 -0.0025898729 0.00086072487 -0.0048728787 -0.0037574649 -306.31254 0 1194600 -306.31254 -306.31254 -0.00024044957 -0.00026103424 -0.00027991146 -0.00018040302 -306.31254 0 1194666 -306.31254 -306.31254 -6.2169797e-05 -0.0001321024 -3.5222477e-05 -1.9184515e-05 -306.31254 0 Loop time of 0.832607 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.310876978 -306.312539587 -306.312539587 Force two-norm initial, final = 0.422373 2.43151e-07 Force max component initial, final = 0.363788 1.5668e-07 Final line search alpha, max atom move = 1 1.5668e-07 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70226 | 0.70226 | 0.70226 | 0.0 | 84.35 Neigh | 0.034204 | 0.034204 | 0.034204 | 0.0 | 4.11 Comm | 0.025158 | 0.025158 | 0.025158 | 0.0 | 3.02 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.10 Other | | 0.06999 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1194666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194666 -306.32223 -306.32223 -172.22056 -154.28658 18.610835 -380.98593 -306.32223 0 1194700 -306.32444 -306.32444 -26.156477 -13.200555 -41.115388 -24.153487 -306.32444 0 1194800 -306.32472 -306.32472 -1.928465 -7.7229715 -6.6173075 8.5548839 -306.32472 0 1194900 -306.32474 -306.32474 -0.16623036 0.16974887 -0.51395913 -0.15448082 -306.32474 0 1195000 -306.32474 -306.32474 -0.015206179 -0.1308486 0.061056914 0.024173148 -306.32474 0 1195100 -306.32474 -306.32474 -0.00072014236 -0.00048605976 -0.001677826 3.4586631e-06 -306.32474 0 1195200 -306.32474 -306.32474 -1.6500762e-05 0.00025054126 -0.00014608497 -0.00015395857 -306.32474 0 1195300 -306.32474 -306.32474 -5.6259269e-05 -6.5828464e-05 -4.3129443e-05 -5.98199e-05 -306.32474 0 1195313 -306.32474 -306.32474 9.0239245e-06 7.5912741e-06 1.0299473e-05 9.1810262e-06 -306.32474 0 Loop time of 0.589303 on 1 procs for 647 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 = -306.322229793 -306.324736817 -306.324736817 Force two-norm initial, final = 0.508561 1.90122e-08 Force max component initial, final = 0.45181 1.22075e-08 Final line search alpha, max atom move = 1 1.22075e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48652 | 0.48652 | 0.48652 | 0.0 | 82.56 Neigh | 0.034801 | 0.034801 | 0.034801 | 0.0 | 5.91 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 3.05 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.10 Other | | 0.0493 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1195313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195313 -306.33969 -306.33969 -193.61314 -138.6059 11.077735 -453.31125 -306.33969 0 1195400 -306.34312 -306.34312 5.9779091 -3.3569493 8.2878958 13.002781 -306.34312 0 1195500 -306.34317 -306.34317 1.1217048 -0.2422928 3.9836431 -0.37623596 -306.34317 0 1195600 -306.34318 -306.34318 0.62893081 1.0767897 0.59671877 0.213284 -306.34318 0 1195700 -306.34318 -306.34318 0.27212056 0.28539003 0.27496832 0.25600333 -306.34318 0 1195800 -306.34318 -306.34318 0.30117136 0.16555252 0.43662325 0.30133829 -306.34318 0 1195900 -306.34318 -306.34318 0.10745843 -0.10724116 0.40878526 0.020831183 -306.34318 0 1196000 -306.34318 -306.34318 0.061963246 0.052897904 0.071364442 0.061627392 -306.34318 0 1196085 -306.34318 -306.34318 0.0057029802 0.0031121849 0.0053332761 0.0086634795 -306.34318 0 Loop time of 0.720476 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.33968654 -306.343177384 -306.343177384 Force two-norm initial, final = 0.58617 1.2794e-05 Force max component initial, final = 0.537393 1.02717e-05 Final line search alpha, max atom move = 1 1.02717e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6026 | 0.6026 | 0.6026 | 0.0 | 83.64 Neigh | 0.033253 | 0.033253 | 0.033253 | 0.0 | 4.62 Comm | 0.021656 | 0.021656 | 0.021656 | 0.0 | 3.01 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.10 Other | | 0.06211 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1196085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196085 -306.36536 -306.36536 -212.21338 -108.83154 -5.1678055 -522.6408 -306.36536 0 1196100 -306.36897 -306.36897 -97.095174 -284.47772 -65.40343 58.595627 -306.36897 0 1196200 -306.36987 -306.36987 -8.7218579 -3.3194875 -13.471211 -9.374875 -306.36987 0 1196300 -306.3699 -306.3699 -2.3975389 -4.4049942 -3.8489859 1.0613633 -306.3699 0 1196400 -306.36991 -306.36991 0.012314339 0.0050950582 -0.066850231 0.098698189 -306.36991 0 1196499 -306.36991 -306.36991 -0.0016230567 -0.0016291281 -0.0016655127 -0.0015745293 -306.36991 0 Loop time of 0.376982 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.365356418 -306.369905386 -306.369905386 Force two-norm initial, final = 0.659691 3.63368e-06 Force max component initial, final = 0.619334 1.97238e-06 Final line search alpha, max atom move = 1 1.97238e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30836 | 0.30836 | 0.30836 | 0.0 | 81.80 Neigh | 0.026102 | 0.026102 | 0.026102 | 0.0 | 6.92 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 3.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.10 Other | | 0.03076 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1196499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196499 -306.40087 -306.40087 -233.02232 -85.705894 -28.761569 -584.59951 -306.40087 0 1196500 -306.40104 -306.40104 167.14547 248.77088 280.46714 -27.801627 -306.40104 0 1196600 -306.40627 -306.40627 7.6112285 -1.656683 21.019934 3.4704347 -306.40627 0 1196700 -306.40634 -306.40634 3.9027742 8.8787563 -1.681749 4.5113153 -306.40634 0 1196800 -306.40637 -306.40637 3.6825669 8.3000512 -0.032002219 2.7796516 -306.40637 0 1196900 -306.40639 -306.40639 0.51112336 0.25593747 0.30296523 0.97446737 -306.40639 0 1197000 -306.40639 -306.40639 0.057236473 0.099273379 -0.01459368 0.087029722 -306.40639 0 1197100 -306.40639 -306.40639 -0.00081846309 -0.025637613 0.0019206416 0.021261582 -306.40639 0 1197200 -306.40639 -306.40639 -0.0091891369 -0.016406344 -0.00043461553 -0.010726451 -306.40639 0 1197300 -306.40639 -306.40639 0.00044775213 0.00084746558 -0.00019485435 0.00069064515 -306.40639 0 1197332 -306.40639 -306.40639 6.4730431e-07 -2.7971456e-05 7.6114286e-06 2.2301941e-05 -306.40639 0 Loop time of 0.803067 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 = -306.40087005 -306.406388155 -306.406388155 Force two-norm initial, final = 0.72983 4.35387e-08 Force max component initial, final = 0.692448 3.31139e-08 Final line search alpha, max atom move = 1 3.31139e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63792 | 0.63792 | 0.63792 | 0.0 | 79.44 Neigh | 0.074078 | 0.074078 | 0.074078 | 0.0 | 9.22 Comm | 0.025299 | 0.025299 | 0.025299 | 0.0 | 3.15 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.09 Other | | 0.06486 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 179 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 : 1197332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197332 -306.44608 -306.44608 -252.10942 -80.478021 -54.850201 -621.00004 -306.44608 0 1197400 -306.45187 -306.45187 78.912282 116.16379 57.085744 63.487315 -306.45187 0 1197500 -306.45205 -306.45205 -0.7223178 0.43768345 -0.68166865 -1.9229682 -306.45205 0 1197600 -306.45205 -306.45205 0.11200872 -0.40829796 0.88383332 -0.13950921 -306.45205 0 1197700 -306.45205 -306.45205 -0.01414748 0.046388064 -0.023553405 -0.0652771 -306.45205 0 1197800 -306.45205 -306.45205 -0.0016189631 0.00059206856 -0.0025378937 -0.0029110641 -306.45205 0 1197900 -306.45205 -306.45205 0.00070663946 0.00049371747 0.0011756958 0.00045050515 -306.45205 0 1198000 -306.45205 -306.45205 -1.4945377e-05 -4.3062398e-05 -5.3168938e-08 -1.7205638e-06 -306.45205 0 1198032 -306.45205 -306.45205 -1.3120924e-05 -7.3112782e-06 -2.6332788e-05 -5.7187059e-06 -306.45205 0 Loop time of 0.609789 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.446078772 -306.452053469 -306.452053469 Force two-norm initial, final = 0.774344 3.31331e-08 Force max component initial, final = 0.735214 3.11562e-08 Final line search alpha, max atom move = 1 3.11562e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51807 | 0.51807 | 0.51807 | 0.0 | 84.96 Neigh | 0.021876 | 0.021876 | 0.021876 | 0.0 | 3.59 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 2.87 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.05159 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198032 -306.49773 -306.49773 -253.79173 -77.198981 -77.42778 -606.74843 -306.49773 0 1198100 -306.50301 -306.50301 15.994259 4.3997737 35.741946 7.8410565 -306.50301 0 1198200 -306.5032 -306.5032 -1.2552338 -1.6718227 -1.5404915 -0.55338706 -306.5032 0 1198300 -306.5032 -306.5032 -1.9116644 -1.3331826 -2.3908506 -2.01096 -306.5032 0 1198400 -306.5032 -306.5032 -0.54850991 -0.48831744 1.1934151 -2.3506274 -306.5032 0 1198500 -306.5032 -306.5032 0.04925927 0.095282518 0.054676155 -0.0021808632 -306.5032 0 1198600 -306.5032 -306.5032 -0.0094510948 -0.045118321 0.026033248 -0.0092682112 -306.5032 0 1198700 -306.5032 -306.5032 -0.0028229498 0.037007524 -0.04595279 0.00047641651 -306.5032 0 1198800 -306.5032 -306.5032 0.0041045562 0.0023403578 0.0044235024 0.0055498085 -306.5032 0 1198900 -306.5032 -306.5032 2.0264497e-05 2.2043638e-05 1.8336889e-05 2.0412963e-05 -306.5032 0 1199000 -306.5032 -306.5032 -7.7058916e-08 -1.0095276e-07 -6.8305493e-08 -6.1918494e-08 -306.5032 0 1199051 -306.5032 -306.5032 -1.2160605e-09 -2.3163829e-09 -1.5376011e-08 1.4044213e-08 -306.5032 0 Loop time of 0.893284 on 1 procs for 1019 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.497734306 -306.503199604 -306.503199604 Force two-norm initial, final = 0.758939 2.83728e-11 Force max component initial, final = 0.717998 1.81852e-11 Final line search alpha, max atom move = 1 1.81852e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74542 | 0.74542 | 0.74542 | 0.0 | 83.45 Neigh | 0.045674 | 0.045674 | 0.045674 | 0.0 | 5.11 Comm | 0.027063 | 0.027063 | 0.027063 | 0.0 | 3.03 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.10 Other | | 0.07408 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199051 -306.5493 -306.5493 -235.97975 -75.558037 -95.017855 -537.36335 -306.5493 0 1199100 -306.55323 -306.55323 -14.548742 -6.301384 -5.7433493 -31.601492 -306.55323 0 1199200 -306.55337 -306.55337 7.0787778 9.8223604 3.0677349 8.346238 -306.55337 0 1199300 -306.55338 -306.55338 -0.19543613 0.0058197916 0.0066304964 -0.59875867 -306.55338 0 1199400 -306.55338 -306.55338 -0.071244364 -0.12271858 0.067874513 -0.15888902 -306.55338 0 1199500 -306.55338 -306.55338 0.076026113 0.066935679 0.097015489 0.06412717 -306.55338 0 1199600 -306.55338 -306.55338 0.0019371609 -0.0023447009 0.010191631 -0.0020354475 -306.55338 0 1199700 -306.55338 -306.55338 0.0062347558 -0.00034176416 0.024561434 -0.0055154029 -306.55338 0 1199800 -306.55338 -306.55338 -0.011695898 -0.012486229 -0.01181539 -0.010786074 -306.55338 0 1199864 -306.55338 -306.55338 -0.00021034785 -0.00018952368 -0.00024359124 -0.00019792863 -306.55338 0 Loop time of 0.720482 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 = -306.549298772 -306.553379547 -306.553379547 Force two-norm initial, final = 0.677475 4.34091e-07 Force max component initial, final = 0.635613 2.88003e-07 Final line search alpha, max atom move = 1 2.88003e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59852 | 0.59852 | 0.59852 | 0.0 | 83.07 Neigh | 0.039828 | 0.039828 | 0.039828 | 0.0 | 5.53 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 3.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.11 Other | | 0.05937 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1199864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199864 -306.5927 -306.5927 -201.66803 -78.558277 -107.96263 -418.48318 -306.5927 0 1199900 -306.59485 -306.59485 3.9089346 7.1708477 5.1559428 -0.5999868 -306.59485 0 1200000 -306.59502 -306.59502 0.091773763 0.26143386 -0.72203811 0.73592554 -306.59502 0 1200100 -306.59502 -306.59502 0.70305614 1.9410582 -0.043795706 0.21190588 -306.59502 0 1200200 -306.59502 -306.59502 0.96771407 1.8593073 0.15190405 0.89193087 -306.59502 0 1200300 -306.59502 -306.59502 -0.06881642 -0.0030152806 -0.21360568 0.010171702 -306.59502 0 1200400 -306.59502 -306.59502 -0.0070342339 -0.0084729175 -0.0066455871 -0.0059841971 -306.59502 0 1200500 -306.59502 -306.59502 -0.0010603801 -0.00090967658 -0.00089004935 -0.0013814145 -306.59502 0 1200600 -306.59502 -306.59502 3.3002225e-06 8.2908954e-05 -0.00010118619 2.8177898e-05 -306.59502 0 1200700 -306.59502 -306.59502 5.9031244e-07 4.7699553e-07 7.6546262e-07 5.2847916e-07 -306.59502 0 1200712 -306.59502 -306.59502 5.3995889e-09 -8.2306456e-09 5.8794476e-08 -3.4365064e-08 -306.59502 0 Loop time of 0.761947 on 1 procs for 848 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.592704795 -306.5950214 -306.5950214 Force two-norm initial, final = 0.538554 9.65109e-11 Force max component initial, final = 0.494816 6.94975e-11 Final line search alpha, max atom move = 1 6.94975e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64435 | 0.64435 | 0.64435 | 0.0 | 84.57 Neigh | 0.028148 | 0.028148 | 0.028148 | 0.0 | 3.69 Comm | 0.02275 | 0.02275 | 0.02275 | 0.0 | 2.99 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.11 Other | | 0.06569 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 64 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 : 1200712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200712 -306.62083 -306.62083 -154.56766 -84.54308 -116.25581 -262.90411 -306.62083 0 1200800 -306.62165 -306.62165 -2.3000546 -1.8464697 -2.5779844 -2.4757098 -306.62165 0 1200900 -306.62166 -306.62166 -0.8652544 -0.26940534 -1.9227376 -0.40362024 -306.62166 0 1201000 -306.62166 -306.62166 -0.27500445 -0.38143694 0.046029875 -0.48960629 -306.62166 0 1201100 -306.62166 -306.62166 -0.097474569 -0.11335486 -0.10157247 -0.07749637 -306.62166 0 1201200 -306.62166 -306.62166 -0.016503646 -0.015807732 -0.015102877 -0.01860033 -306.62166 0 1201300 -306.62166 -306.62166 -0.00027955717 0.0001844475 0.0013922109 -0.0024153299 -306.62166 0 1201400 -306.62166 -306.62166 -0.00010894101 -0.00012777938 -0.00017072832 -2.8315328e-05 -306.62166 0 1201500 -306.62166 -306.62166 -3.6191215e-07 -2.8403239e-07 -2.810833e-07 -5.2062077e-07 -306.62166 0 1201600 -306.62166 -306.62166 -1.9131613e-09 5.680639e-09 -1.4875286e-08 3.4551628e-09 -306.62166 0 1201636 -306.62166 -306.62166 -2.8604408e-09 3.6885735e-09 -2.1155128e-09 -1.0154383e-08 -306.62166 0 Loop time of 0.799854 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.620834611 -306.621659188 -306.621659188 Force two-norm initial, final = 0.364206 1.33503e-11 Force max component initial, final = 0.31077 1.20034e-11 Final line search alpha, max atom move = 1 1.20034e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68059 | 0.68059 | 0.68059 | 0.0 | 85.09 Neigh | 0.026714 | 0.026714 | 0.026714 | 0.0 | 3.34 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 2.90 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.06844 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201636 -306.62984 -306.62984 -98.876578 -86.674576 -119.46956 -90.485597 -306.62984 0 1201700 -306.62992 -306.62992 -1.0742961 5.8227761 -8.6621256 -0.38353872 -306.62992 0 1201800 -306.62993 -306.62993 0.20365562 -1.1482538 -0.18312058 1.9423413 -306.62993 0 1201900 -306.62993 -306.62993 0.069338901 0.18206301 0.00063522307 0.02531847 -306.62993 0 1202000 -306.62993 -306.62993 -0.068728623 -0.075811572 -0.040556617 -0.08981768 -306.62993 0 1202100 -306.62993 -306.62993 -0.010436283 0.022067626 -0.052944183 -0.0004322908 -306.62993 0 1202200 -306.62993 -306.62993 -0.044548907 -0.082752893 -0.0094136103 -0.041480217 -306.62993 0 1202300 -306.62993 -306.62993 -0.014549912 -0.0048118737 -0.024597221 -0.014240643 -306.62993 0 1202400 -306.62993 -306.62993 -0.0021994921 -0.0022157383 -0.0021534835 -0.0022292544 -306.62993 0 1202500 -306.62993 -306.62993 -2.1362531e-08 -1.2084892e-08 -3.817206e-08 -1.3830641e-08 -306.62993 0 1202600 -306.62993 -306.62993 -3.0425894e-08 -2.6108667e-08 -2.8588293e-08 -3.6580721e-08 -306.62993 0 1202685 -306.62993 -306.62993 -5.592617e-09 -6.9445445e-09 -3.9309845e-09 -5.9023219e-09 -306.62993 0 Loop time of 0.880768 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.629836621 -306.629928177 -306.629928177 Force two-norm initial, final = 0.206172 1.2095e-11 Force max component initial, final = 0.141192 8.2064e-12 Final line search alpha, max atom move = 1 8.2064e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76914 | 0.76914 | 0.76914 | 0.0 | 87.33 Neigh | 0.0089233 | 0.0089233 | 0.0089233 | 0.0 | 1.01 Comm | 0.024498 | 0.024498 | 0.024498 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.11 Other | | 0.07709 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1202685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202685 -306.62023 -306.62023 -37.106089 -72.489394 -116.48383 77.654956 -306.62023 0 1202700 -306.62042 -306.62042 -3.7835581 10.953413 -18.632905 -3.6711824 -306.62042 0 1202800 -306.62044 -306.62044 2.4196938 -0.76692841 4.4707832 3.5552268 -306.62044 0 1202900 -306.62044 -306.62044 0.64851359 1.6437726 0.33196788 -0.030199716 -306.62044 0 1203000 -306.62044 -306.62044 0.52914321 0.52234483 0.020123888 1.0449609 -306.62044 0 1203100 -306.62044 -306.62044 -0.073435709 -0.10543764 0.17090844 -0.28577793 -306.62044 0 1203200 -306.62044 -306.62044 0.20279331 0.17437146 0.19261703 0.24139144 -306.62044 0 1203300 -306.62044 -306.62044 -0.00076050525 -0.0054728395 0.0013852675 0.0018060562 -306.62044 0 1203342 -306.62044 -306.62044 -0.0061281374 0.0020982444 -0.02034214 -0.00014051699 -306.62044 0 Loop time of 0.567541 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.620233768 -306.620438636 -306.620438636 Force two-norm initial, final = 0.192802 2.57138e-05 Force max component initial, final = 0.137647 2.40402e-05 Final line search alpha, max atom move = 1 2.40402e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49169 | 0.49169 | 0.49169 | 0.0 | 86.63 Neigh | 0.0099392 | 0.0099392 | 0.0099392 | 0.0 | 1.75 Comm | 0.015928 | 0.015928 | 0.015928 | 0.0 | 2.81 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.0493 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 1203342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203342 -306.59608 -306.59608 39.376852 -8.9964038 -105.06584 232.1928 -306.59608 0 1203400 -306.59699 -306.59699 -14.545776 -13.364614 -15.181025 -15.091689 -306.59699 0 1203500 -306.59701 -306.59701 0.34218719 0.42803056 0.18427481 0.41425621 -306.59701 0 1203600 -306.59701 -306.59701 0.95118811 1.2434497 1.0577786 0.55233603 -306.59701 0 1203700 -306.59701 -306.59701 -0.73352398 -0.82941061 -0.76401392 -0.60714743 -306.59701 0 1203800 -306.59701 -306.59701 0.0016838961 0.0010192308 0.065557368 -0.06152491 -306.59701 0 1203900 -306.59701 -306.59701 0.00063657795 0.0017472786 0.00021726888 -5.4813665e-05 -306.59701 0 1203963 -306.59701 -306.59701 -0.00011439696 -0.00023741489 -0.00013761482 3.1838822e-05 -306.59701 0 Loop time of 0.53636 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 = -306.596083418 -306.597006278 -306.597006278 Force two-norm initial, final = 0.318209 3.30233e-07 Force max component initial, final = 0.274366 2.80562e-07 Final line search alpha, max atom move = 1 2.80562e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46022 | 0.46022 | 0.46022 | 0.0 | 85.80 Neigh | 0.014209 | 0.014209 | 0.014209 | 0.0 | 2.65 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 2.85 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.10 Other | | 0.04599 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1203963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203963 -306.56302 -306.56302 120.88044 93.591564 -85.837409 354.88718 -306.56302 0 1204000 -306.5647 -306.5647 -10.980873 -11.09214 -10.838867 -11.011612 -306.5647 0 1204100 -306.56483 -306.56483 -4.2492193 -6.6051253 -2.0004742 -4.1420583 -306.56483 0 1204200 -306.56484 -306.56484 -0.1984907 -0.45810189 -0.064252107 -0.073118115 -306.56484 0 1204300 -306.56484 -306.56484 0.12016095 0.19471471 0.093156649 0.072611495 -306.56484 0 1204400 -306.56484 -306.56484 0.0015247144 0.025677291 0.029582842 -0.050685991 -306.56484 0 1204500 -306.56484 -306.56484 0.0011285374 0.0086516729 0.0050240844 -0.010290145 -306.56484 0 1204600 -306.56484 -306.56484 -0.0025296655 -0.0014461819 -0.0012114123 -0.0049314022 -306.56484 0 1204700 -306.56484 -306.56484 7.2472428e-06 -8.5194887e-05 -4.0342611e-05 0.00014727923 -306.56484 0 1204778 -306.56484 -306.56484 7.3097025e-06 7.2123144e-06 7.3973337e-06 7.3194595e-06 -306.56484 0 Loop time of 0.697286 on 1 procs for 815 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.56301973 -306.564836882 -306.564836882 Force two-norm initial, final = 0.467183 1.51103e-08 Force max component initial, final = 0.419369 8.74513e-09 Final line search alpha, max atom move = 1 8.74513e-09 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59457 | 0.59457 | 0.59457 | 0.0 | 85.27 Neigh | 0.022182 | 0.022182 | 0.022182 | 0.0 | 3.18 Comm | 0.0205 | 0.0205 | 0.0205 | 0.0 | 2.94 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.10 Other | | 0.05919 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1204778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204778 -306.52665 -306.52665 185.93092 196.42234 -62.687551 424.05796 -306.52665 0 1204800 -306.52876 -306.52876 -27.363918 -117.71823 67.243921 -31.617442 -306.52876 0 1204900 -306.52907 -306.52907 1.3866296 1.4831252 1.3003462 1.3764175 -306.52907 0 1205000 -306.52907 -306.52907 0.91991976 1.8377541 0.20913887 0.71286626 -306.52907 0 1205100 -306.52907 -306.52907 0.0014708062 0.0030872585 -0.01977245 0.02109761 -306.52907 0 1205200 -306.52907 -306.52907 -9.9243216e-05 -3.1018178e-05 -0.00011470376 -0.00015200771 -306.52907 0 1205300 -306.52907 -306.52907 8.271898e-07 1.2291371e-06 6.7798453e-07 5.744478e-07 -306.52907 0 1205391 -306.52907 -306.52907 -7.0558402e-09 -9.0938063e-09 -8.3779518e-09 -3.6957626e-09 -306.52907 0 Loop time of 0.542743 on 1 procs for 613 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.52664612 -306.529070652 -306.529070652 Force two-norm initial, final = 0.579986 1.63006e-11 Force max component initial, final = 0.501189 1.07488e-11 Final line search alpha, max atom move = 1 1.07488e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46099 | 0.46099 | 0.46099 | 0.0 | 84.94 Neigh | 0.019137 | 0.019137 | 0.019137 | 0.0 | 3.53 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 2.84 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.04655 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1205391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205391 -306.49102 -306.49102 228.55614 279.91049 -41.049231 446.80715 -306.49102 0 1205400 -306.4928 -306.4928 -33.666474 -59.165974 23.812024 -65.645473 -306.4928 0 1205500 -306.49359 -306.49359 -0.34129967 -3.8402185 0.64717654 2.169143 -306.49359 0 1205600 -306.4936 -306.4936 0.19539782 0.24283459 0.15847731 0.18488156 -306.4936 0 1205700 -306.4936 -306.4936 0.1559098 0.41260667 -0.053164424 0.10828714 -306.4936 0 1205800 -306.4936 -306.4936 0.12890534 0.13951256 0.43299548 -0.18579202 -306.4936 0 1205900 -306.4936 -306.4936 0.003699056 0.002511185 -0.028694606 0.037280589 -306.4936 0 1206000 -306.4936 -306.4936 0.0005443347 -0.00020375642 -0.0019120485 0.003748809 -306.4936 0 1206100 -306.4936 -306.4936 -7.679604e-05 -4.0255441e-05 -3.8275731e-05 -0.00015185695 -306.4936 0 1206200 -306.4936 -306.4936 7.0333484e-07 8.6277042e-07 8.8073309e-07 3.66501e-07 -306.4936 0 1206300 -306.4936 -306.4936 -1.4707922e-08 8.698129e-09 -2.8665225e-08 -2.415667e-08 -306.4936 0 1206399 -306.4936 -306.4936 8.5829357e-09 1.1971815e-08 5.3818781e-11 1.3723173e-08 -306.4936 0 Loop time of 0.875396 on 1 procs for 1008 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.491020392 -306.493602557 -306.493602557 Force two-norm initial, final = 0.645913 2.37454e-11 Force max component initial, final = 0.528208 1.62224e-11 Final line search alpha, max atom move = 1 1.62224e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.749 | 0.749 | 0.749 | 0.0 | 85.56 Neigh | 0.024934 | 0.024934 | 0.024934 | 0.0 | 2.85 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 2.88 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.07525 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1206399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206399 -306.4585 -306.4585 246.08668 319.22956 -24.722471 443.75296 -306.4585 0 1206400 -306.45861 -306.45861 -137.18471 -92.960342 -299.17562 -19.418158 -306.45861 0 1206500 -306.46086 -306.46086 1.275522 0.22601486 7.5875371 -3.9869859 -306.46086 0 1206600 -306.46087 -306.46087 -0.60808184 -1.6877209 -1.0686793 0.93215469 -306.46087 0 1206700 -306.46087 -306.46087 -0.1384889 -0.17323359 -0.081260363 -0.16097275 -306.46087 0 1206800 -306.46087 -306.46087 -0.052163874 -0.051616387 -0.055148956 -0.049726279 -306.46087 0 1206900 -306.46087 -306.46087 0.01601448 0.018490615 0.015923155 0.01362967 -306.46087 0 1207000 -306.46087 -306.46087 -0.00041323797 -0.00035552757 -0.00041053442 -0.00047365191 -306.46087 0 1207100 -306.46087 -306.46087 7.8310868e-06 7.6438478e-06 9.9143155e-06 5.9350971e-06 -306.46087 0 1207177 -306.46087 -306.46087 -1.5276217e-07 -1.7168225e-07 -1.5104848e-07 -1.355558e-07 -306.46087 0 Loop time of 0.688984 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.458497129 -306.460870945 -306.460870945 Force two-norm initial, final = 0.664041 3.16306e-10 Force max component initial, final = 0.524761 2.03033e-10 Final line search alpha, max atom move = 1 2.03033e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58253 | 0.58253 | 0.58253 | 0.0 | 84.55 Neigh | 0.028629 | 0.028629 | 0.028629 | 0.0 | 4.16 Comm | 0.019869 | 0.019869 | 0.019869 | 0.0 | 2.88 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.10 Other | | 0.05713 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1207177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207177 -306.43052 -306.43052 245.69932 315.52659 -8.6566342 430.22799 -306.43052 0 1207200 -306.43216 -306.43216 -22.400031 -27.299335 -19.169222 -20.731537 -306.43216 0 1207300 -306.43248 -306.43248 -9.8680901 -13.294508 -9.2129385 -7.0968236 -306.43248 0 1207400 -306.43249 -306.43249 -0.39724807 -0.31850267 -0.45276789 -0.42047363 -306.43249 0 1207500 -306.43249 -306.43249 -0.28490114 -0.52990265 -0.13568501 -0.18911577 -306.43249 0 1207600 -306.43249 -306.43249 0.0051419272 0.022093935 0.029602042 -0.036270195 -306.43249 0 1207700 -306.43249 -306.43249 7.6806681e-05 -0.0034732566 0.011376972 -0.0076732957 -306.43249 0 1207800 -306.43249 -306.43249 0.00062264606 -0.00013263338 -0.00040375668 0.0024043282 -306.43249 0 1207900 -306.43249 -306.43249 -5.7062298e-06 -8.650217e-07 1.8581678e-06 -1.8111836e-05 -306.43249 0 1208000 -306.43249 -306.43249 3.3265304e-09 2.3998425e-08 -1.2462538e-08 -1.5562957e-09 -306.43249 0 1208011 -306.43249 -306.43249 -5.5769988e-08 -5.1417933e-08 -5.7012639e-08 -5.8879393e-08 -306.43249 0 Loop time of 0.725458 on 1 procs for 834 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.430518416 -306.432492478 -306.432492478 Force two-norm initial, final = 0.643634 1.15071e-10 Force max component initial, final = 0.508944 6.96527e-11 Final line search alpha, max atom move = 1 6.96527e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61555 | 0.61555 | 0.61555 | 0.0 | 84.85 Neigh | 0.028499 | 0.028499 | 0.028499 | 0.0 | 3.93 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 2.85 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.05989 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1208011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208011 -306.40813 -306.40813 227.34399 270.11612 5.9141122 406.00173 -306.40813 0 1208100 -306.40958 -306.40958 -3.3047963 -18.40806 2.5813258 5.9123449 -306.40958 0 1208200 -306.40961 -306.40961 2.0078488 0.72067202 2.5397868 2.7630875 -306.40961 0 1208300 -306.40961 -306.40961 0.36303823 0.35275911 0.39964604 0.33670953 -306.40961 0 1208400 -306.40961 -306.40961 0.00039270283 0.042228272 -0.10475577 0.063705603 -306.40961 0 1208500 -306.40961 -306.40961 0.00036440061 0.0013262139 -0.0061962916 0.0059632795 -306.40961 0 1208600 -306.40961 -306.40961 0.063792985 -0.0059497949 0.064818946 0.1325098 -306.40961 0 1208700 -306.40961 -306.40961 -0.039264324 -0.038669026 -0.037828193 -0.041295752 -306.40961 0 1208800 -306.40961 -306.40961 7.7110946e-06 -7.2328336e-05 -0.00013620509 0.00023166671 -306.40961 0 1208900 -306.40961 -306.40961 1.6824608e-07 -7.1451049e-07 -1.1378771e-07 1.3330365e-06 -306.40961 0 1208970 -306.40961 -306.40961 9.4302937e-10 1.5023862e-09 3.9370645e-10 9.3299543e-10 -306.40961 0 Loop time of 0.859562 on 1 procs for 959 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.408130581 -306.409610339 -306.409610339 Force two-norm initial, final = 0.58509 6.02626e-12 Force max component initial, final = 0.480459 1.77812e-12 Final line search alpha, max atom move = 1 1.77812e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72481 | 0.72481 | 0.72481 | 0.0 | 84.32 Neigh | 0.036911 | 0.036911 | 0.036911 | 0.0 | 4.29 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 2.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.10 Other | | 0.07199 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1208970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208970 -306.39176 -306.39176 183.17011 178.66944 17.31919 353.52171 -306.39176 0 1209000 -306.39248 -306.39248 -36.465999 -75.519016 5.6712978 -39.550281 -306.39248 0 1209100 -306.39267 -306.39267 -1.0313274 -3.8737678 -3.3687873 4.1485729 -306.39267 0 1209200 -306.39267 -306.39267 -0.98308029 0.20847603 -2.5126079 -0.64510902 -306.39267 0 1209300 -306.39267 -306.39267 -0.16193789 -0.29309358 -0.21764065 0.024920551 -306.39267 0 1209400 -306.39267 -306.39267 -0.0016127744 0.00056852322 -0.019092953 0.013686107 -306.39267 0 1209500 -306.39267 -306.39267 0.00013406617 0.0013161892 -0.0012181567 0.00030416607 -306.39267 0 1209600 -306.39267 -306.39267 9.0202993e-06 2.4497245e-06 1.6416598e-05 8.1945756e-06 -306.39267 0 1209700 -306.39267 -306.39267 1.0073128e-06 1.1820092e-06 8.0504253e-07 1.0348866e-06 -306.39267 0 1209800 -306.39267 -306.39267 3.1739908e-09 -1.018003e-08 -3.166833e-09 2.2868835e-08 -306.39267 0 1209868 -306.39267 -306.39267 1.4628593e-08 1.9486563e-08 1.0066511e-08 1.4332704e-08 -306.39267 0 Loop time of 0.798353 on 1 procs for 898 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.391764795 -306.39267393 -306.39267393 Force two-norm initial, final = 0.473578 3.3081e-11 Force max component initial, final = 0.418501 2.30723e-11 Final line search alpha, max atom move = 1 2.30723e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6803 | 0.6803 | 0.6803 | 0.0 | 85.21 Neigh | 0.026802 | 0.026802 | 0.026802 | 0.0 | 3.36 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 2.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.10 Other | | 0.06784 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1209868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209868 -306.38084 -306.38084 113.87979 48.023947 26.59281 267.0226 -306.38084 0 1209900 -306.38118 -306.38118 -2.2481193 -0.12356115 -4.2155764 -2.4052204 -306.38118 0 1210000 -306.38125 -306.38125 16.351892 18.675843 20.882472 9.4973613 -306.38125 0 1210100 -306.38125 -306.38125 0.80633958 0.95336191 0.94514156 0.52051528 -306.38125 0 1210200 -306.38125 -306.38125 0.34646366 0.26059621 0.53835226 0.24044251 -306.38125 0 1210300 -306.38125 -306.38125 -0.025566257 -0.062249644 -0.2303417 0.21589258 -306.38125 0 1210400 -306.38125 -306.38125 -0.017980975 -0.018465448 -0.018263026 -0.017214451 -306.38125 0 1210500 -306.38125 -306.38125 -0.0011908655 -0.00088963204 -0.00052745386 -0.0021555105 -306.38125 0 1210600 -306.38125 -306.38125 0.016142462 0.015942759 0.016557175 0.015927453 -306.38125 0 1210700 -306.38125 -306.38125 -3.579353e-06 -3.1897981e-06 -3.8455681e-06 -3.7026928e-06 -306.38125 0 1210800 -306.38125 -306.38125 1.2266821e-08 1.2299706e-08 1.5707516e-08 8.7932418e-09 -306.38125 0 1210898 -306.38125 -306.38125 -3.2355193e-09 -5.094555e-10 -3.1280514e-09 -6.0690509e-09 -306.38125 0 Loop time of 0.886942 on 1 procs for 1030 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.380844024 -306.381249171 -306.381249171 Force two-norm initial, final = 0.324472 8.56571e-12 Force max component initial, final = 0.316194 7.18581e-12 Final line search alpha, max atom move = 1 7.18581e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7733 | 0.7733 | 0.7733 | 0.0 | 87.19 Neigh | 0.011176 | 0.011176 | 0.011176 | 0.0 | 1.26 Comm | 0.024366 | 0.024366 | 0.024366 | 0.0 | 2.75 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.077 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1210898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210898 -306.37438 -306.37438 34.5407 -93.87147 34.415237 163.07833 -306.37438 0 1210900 -306.37442 -306.37442 -5.4429249 -0.41627163 -3.1333767 -12.779126 -306.37442 0 1211000 -306.37456 -306.37456 0.31349952 -0.45749133 0.97528142 0.42270848 -306.37456 0 1211100 -306.37456 -306.37456 -0.38605168 -0.45938162 -0.36180941 -0.33696402 -306.37456 0 1211200 -306.37456 -306.37456 -0.19412839 -0.0072064838 -0.29287716 -0.28230153 -306.37456 0 1211300 -306.37456 -306.37456 0.16161152 0.67574027 -0.38073123 0.18982552 -306.37456 0 1211400 -306.37456 -306.37456 0.032700688 0.015672574 0.057663775 0.024765714 -306.37456 0 1211500 -306.37456 -306.37456 0.029405699 -0.0047957302 0.040614603 0.052398225 -306.37456 0 1211600 -306.37456 -306.37456 0.024900078 0.037157363 0.022084341 0.015458531 -306.37456 0 1211700 -306.37456 -306.37456 0.00026612206 0.0054841601 0.0024474821 -0.0071332761 -306.37456 0 1211800 -306.37456 -306.37456 8.1909991e-05 0.00011492683 -0.00029426636 0.0004250695 -306.37456 0 1211893 -306.37456 -306.37456 -3.5207438e-08 -5.4319699e-09 -1.9721953e-07 9.7029189e-08 -306.37456 0 Loop time of 0.880709 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.374384871 -306.374557602 -306.374557602 Force two-norm initial, final = 0.228898 2.29192e-09 Force max component initial, final = 0.193144 5.60591e-10 Final line search alpha, max atom move = 1 5.60591e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76007 | 0.76007 | 0.76007 | 0.0 | 86.30 Neigh | 0.018488 | 0.018488 | 0.018488 | 0.0 | 2.10 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 2.79 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.07655 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1211893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211893 -306.37192 -306.37192 -38.271986 -215.15339 43.004548 57.332883 -306.37192 0 1211900 -306.37218 -306.37218 -4.8053901 -7.8921415 -3.0280637 -3.495965 -306.37218 0 1212000 -306.3722 -306.3722 1.6068026 1.1764798 1.6531492 1.9907788 -306.3722 0 1212100 -306.3722 -306.3722 0.16305594 0.04862437 -0.085557189 0.52610063 -306.3722 0 1212200 -306.3722 -306.3722 0.18690758 0.31353902 -0.16556254 0.41274626 -306.3722 0 1212300 -306.3722 -306.3722 0.14050105 0.05012785 0.23493694 0.13643836 -306.3722 0 1212400 -306.3722 -306.3722 -0.0019499302 -0.0018060375 -0.00197159 -0.0020721631 -306.3722 0 1212500 -306.3722 -306.3722 -0.0003626537 -0.00059906 0.00041233731 -0.00090123841 -306.3722 0 1212600 -306.3722 -306.3722 1.0944839e-05 1.1525606e-05 1.0827584e-05 1.0481328e-05 -306.3722 0 1212700 -306.3722 -306.3722 6.1339119e-08 6.3666501e-08 6.6883147e-08 5.3467708e-08 -306.3722 0 1212745 -306.3722 -306.3722 -9.1744381e-09 -6.826753e-09 -2.3722649e-08 3.0260872e-09 -306.3722 0 Loop time of 0.739752 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.371924851 -306.372204247 -306.372204247 Force two-norm initial, final = 0.275004 3.37182e-11 Force max component initial, final = 0.254835 2.80924e-11 Final line search alpha, max atom move = 1 2.80924e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64725 | 0.64725 | 0.64725 | 0.0 | 87.50 Neigh | 0.0060799 | 0.0060799 | 0.0060799 | 0.0 | 0.82 Comm | 0.020236 | 0.020236 | 0.020236 | 0.0 | 2.74 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.11 Other | | 0.06523 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1212745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212745 -306.37375 -306.37375 -94.859249 -293.37135 53.268143 -44.474542 -306.37375 0 1212800 -306.3744 -306.3744 -6.3371469 -7.4525033 -4.3277173 -7.2312199 -306.3744 0 1212900 -306.37441 -306.37441 0.51610298 0.21296552 0.51010115 0.82524228 -306.37441 0 1213000 -306.37441 -306.37441 0.11126567 0.12004975 0.045332501 0.16841475 -306.37441 0 1213100 -306.37441 -306.37441 0.020746129 -0.23351253 0.2742259 0.021525012 -306.37441 0 1213192 -306.37441 -306.37441 0.015269772 0.017134738 0.016095026 0.012579552 -306.37441 0 Loop time of 0.408383 on 1 procs for 447 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.37374529 -306.374406843 -306.374406843 Force two-norm initial, final = 0.367038 3.22421e-05 Force max component initial, final = 0.347454 2.02978e-05 Final line search alpha, max atom move = 1 2.02978e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35165 | 0.35165 | 0.35165 | 0.0 | 86.11 Neigh | 0.0089622 | 0.0089622 | 0.0089622 | 0.0 | 2.19 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 2.77 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.11 Other | | 0.03597 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1213192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213192 -306.38065 -306.38065 -129.05256 -315.019 64.173162 -136.31184 -306.38065 0 1213200 -306.3815 -306.3815 -1.8864181 -13.114735 10.069301 -2.6138206 -306.3815 0 1213300 -306.38183 -306.38183 -2.7487304 -1.5152243 -4.2180047 -2.5129621 -306.38183 0 1213400 -306.38184 -306.38184 0.82194458 0.49144295 1.4133082 0.56108262 -306.38184 0 1213500 -306.38184 -306.38184 0.95963015 0.72317934 1.1360237 1.0196874 -306.38184 0 1213600 -306.38184 -306.38184 -0.39472487 0.3981672 -1.1862331 -0.39610875 -306.38184 0 1213700 -306.38184 -306.38184 -0.48433123 -0.357033 -0.79241452 -0.30354617 -306.38184 0 1213800 -306.38184 -306.38184 -0.40132185 -0.48441484 -0.52113725 -0.19841347 -306.38184 0 1213900 -306.38184 -306.38184 -0.010537528 0.014311512 0.010953561 -0.056877658 -306.38184 0 1213993 -306.38184 -306.38184 -0.038612633 -0.043201093 -0.034475742 -0.038161065 -306.38184 0 Loop time of 0.673073 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.380646594 -306.381840087 -306.381840087 Force two-norm initial, final = 0.42669 7.96974e-05 Force max component initial, final = 0.373024 5.11623e-05 Final line search alpha, max atom move = 1 5.11623e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58923 | 0.58923 | 0.58923 | 0.0 | 87.54 Neigh | 0.0057051 | 0.0057051 | 0.0057051 | 0.0 | 0.85 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 2.82 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.11 Other | | 0.05828 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1213993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213993 -306.39346 -306.39346 -138.84952 -280.13181 74.287522 -210.70426 -306.39346 0 1214000 -306.39456 -306.39456 -28.917219 -24.427192 -35.544748 -26.779718 -306.39456 0 1214100 -306.39514 -306.39514 17.548134 2.7842234 38.508009 11.35217 -306.39514 0 1214200 -306.39516 -306.39516 -1.0676126 -3.0381977 0.8256765 -0.99031652 -306.39516 0 1214300 -306.39516 -306.39516 -0.38361537 -0.68750192 -0.078454663 -0.38488952 -306.39516 0 1214400 -306.39516 -306.39516 0.19053925 0.017451508 0.0800495 0.47411675 -306.39516 0 1214500 -306.39516 -306.39516 -0.088772754 -0.097627977 -0.069482813 -0.099207472 -306.39516 0 1214582 -306.39516 -306.39516 0.0019650641 0.0015904084 -0.0011115243 0.0054163082 -306.39516 0 Loop time of 0.518388 on 1 procs for 589 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.3934646 -306.395162424 -306.395162424 Force two-norm initial, final = 0.440143 6.85077e-06 Force max component initial, final = 0.331624 6.41181e-06 Final line search alpha, max atom move = 1 6.41181e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43541 | 0.43541 | 0.43541 | 0.0 | 83.99 Neigh | 0.021523 | 0.021523 | 0.021523 | 0.0 | 4.15 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 3.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.09 Other | | 0.04514 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214582 -306.41211 -306.41211 -123.21123 -200.93675 87.383215 -256.08014 -306.41211 0 1214600 -306.41363 -306.41363 5.3804334 8.1778922 -5.051326 13.014734 -306.41363 0 1214700 -306.41401 -306.41401 -1.62664 -0.26536838 -1.4822857 -3.1322659 -306.41401 0 1214800 -306.41404 -306.41404 -1.1406583 -1.0644988 -0.70339276 -1.6540833 -306.41404 0 1214900 -306.41404 -306.41404 -0.17966633 -0.2025086 -0.49769218 0.16120178 -306.41404 0 1215000 -306.41404 -306.41404 -0.92997823 -0.81984461 -0.86695443 -1.1031357 -306.41404 0 1215100 -306.41404 -306.41404 -0.019335665 -0.021230332 -0.019207407 -0.017569257 -306.41404 0 1215115 -306.41404 -306.41404 0.020821097 0.035825999 0.01602076 0.010616531 -306.41404 0 Loop time of 0.470311 on 1 procs for 533 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.412106795 -306.414038321 -306.414038321 Force two-norm initial, final = 0.416237 4.93194e-05 Force max component initial, final = 0.303053 4.23925e-05 Final line search alpha, max atom move = 1 4.23925e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37786 | 0.37786 | 0.37786 | 0.0 | 80.34 Neigh | 0.038457 | 0.038457 | 0.038457 | 0.0 | 8.18 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 3.15 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.10 Other | | 0.03861 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 99 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215115 -306.43436 -306.43436 -85.595945 -98.618918 101.48062 -259.64954 -306.43436 0 1215200 -306.43598 -306.43598 -6.1737191 -8.8680157 8.1559517 -17.809093 -306.43598 0 1215300 -306.43604 -306.43604 -1.5238391 -1.6184452 -0.96099747 -1.9920748 -306.43604 0 1215400 -306.43604 -306.43604 -0.80042527 0.037545515 -1.1204319 -1.3183894 -306.43604 0 1215500 -306.43604 -306.43604 -0.0036156989 0.0072445223 0.00092610753 -0.019017727 -306.43604 0 1215600 -306.43604 -306.43604 0.0017403041 0.0015787044 0.0013207896 0.0023214185 -306.43604 0 1215700 -306.43604 -306.43604 -3.4764777e-05 -5.7067237e-05 -5.1875263e-05 4.6481704e-06 -306.43604 0 1215800 -306.43604 -306.43604 -7.7430192e-06 -5.7677053e-06 -6.6153378e-06 -1.0846014e-05 -306.43604 0 1215900 -306.43604 -306.43604 1.848641e-08 9.1901676e-08 1.1069456e-07 -1.47137e-07 -306.43604 0 1216000 -306.43604 -306.43604 -2.4519023e-09 -3.784941e-09 -9.0837772e-10 -2.6623881e-09 -306.43604 0 1216012 -306.43604 -306.43604 -1.4204386e-09 7.7751707e-10 -2.2089441e-09 -2.8298887e-09 -306.43604 0 Loop time of 0.759338 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.434357202 -306.436043757 -306.436043757 Force two-norm initial, final = 0.365862 1.13837e-11 Force max component initial, final = 0.307177 3.34866e-12 Final line search alpha, max atom move = 1 3.34866e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63369 | 0.63369 | 0.63369 | 0.0 | 83.45 Neigh | 0.037221 | 0.037221 | 0.037221 | 0.0 | 4.90 Comm | 0.022856 | 0.022856 | 0.022856 | 0.0 | 3.01 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.06464 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1216012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216012 -306.45592 -306.45592 -33.075548 3.3598629 109.80303 -212.38954 -306.45592 0 1216100 -306.45688 -306.45688 -13.807022 -7.4591375 -13.035398 -20.926531 -306.45688 0 1216200 -306.45691 -306.45691 -0.74360074 -0.25251222 -1.0854477 -0.89284228 -306.45691 0 1216300 -306.45691 -306.45691 -0.95505905 -1.3042647 -0.34566764 -1.2152448 -306.45691 0 1216400 -306.45691 -306.45691 0.14539514 0.011480721 0.22214599 0.20255872 -306.45691 0 1216500 -306.45691 -306.45691 -0.36329902 -0.33895528 -0.44664594 -0.30429582 -306.45691 0 1216600 -306.45691 -306.45691 0.0040985263 0.010302145 -0.004338892 0.0063323254 -306.45691 0 1216700 -306.45691 -306.45691 -0.00031922963 0.020172715 -0.0023690671 -0.018761337 -306.45691 0 1216800 -306.45691 -306.45691 -4.1989942e-07 1.1633144e-06 1.1353051e-06 -3.5583177e-06 -306.45691 0 1216900 -306.45691 -306.45691 -1.588959e-07 -1.4574328e-07 -1.8473664e-07 -1.4620777e-07 -306.45691 0 1216990 -306.45691 -306.45691 1.7242871e-09 2.1617101e-09 1.1035394e-09 1.907612e-09 -306.45691 0 Loop time of 0.834291 on 1 procs for 978 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.455915386 -306.456907783 -306.456907783 Force two-norm initial, final = 0.293773 8.34308e-12 Force max component initial, final = 0.251197 2.55613e-12 Final line search alpha, max atom move = 1 2.55613e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70067 | 0.70067 | 0.70067 | 0.0 | 83.98 Neigh | 0.03497 | 0.03497 | 0.03497 | 0.0 | 4.19 Comm | 0.025759 | 0.025759 | 0.025759 | 0.0 | 3.09 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.10 Other | | 0.07188 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1216990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216990 -306.47128 -306.47128 19.650412 66.808521 110.21057 -118.06785 -306.47128 0 1217000 -306.47146 -306.47146 11.479716 25.334361 -31.155095 40.259881 -306.47146 0 1217100 -306.47155 -306.47155 0.27949179 -0.82259145 0.79702093 0.86404589 -306.47155 0 1217200 -306.47155 -306.47155 0.45361308 0.77131397 0.12779013 0.46173515 -306.47155 0 1217300 -306.47155 -306.47155 0.30577175 0.15634357 0.46880896 0.29216271 -306.47155 0 1217400 -306.47155 -306.47155 -0.0060227841 -0.018266817 -0.008635588 0.0088340529 -306.47155 0 1217500 -306.47155 -306.47155 -0.0020528481 -0.0024184384 -0.0041971714 0.0004570654 -306.47155 0 1217600 -306.47155 -306.47155 -0.0021003128 -0.0023801291 -0.0019600529 -0.0019607564 -306.47155 0 1217700 -306.47155 -306.47155 -0.00065186779 -0.00070119937 -0.00063307561 -0.00062132839 -306.47155 0 1217800 -306.47155 -306.47155 4.2931221e-07 2.1175443e-07 -1.6867279e-06 2.7629102e-06 -306.47155 0 1217900 -306.47155 -306.47155 6.4232647e-09 8.3330562e-09 -8.3668584e-10 1.1773424e-08 -306.47155 0 1218000 -306.47155 -306.47155 -1.4076099e-10 2.4566737e-09 3.37942e-10 -3.2168987e-09 -306.47155 0 1218013 -306.47155 -306.47155 -2.1188723e-09 -6.2117629e-09 -1.0178652e-08 1.0033798e-08 -306.47155 0 Loop time of 0.858082 on 1 procs for 1023 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 = -306.471284032 -306.471553333 -306.471553333 Force two-norm initial, final = 0.21019 1.86778e-11 Force max component initial, final = 0.139618 1.20341e-11 Final line search alpha, max atom move = 1 1.20341e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73066 | 0.73066 | 0.73066 | 0.0 | 85.15 Neigh | 0.02474 | 0.02474 | 0.02474 | 0.0 | 2.88 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 3.03 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.10 Other | | 0.07563 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1218013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218013 -306.47579 -306.47579 70.498733 95.982574 104.74616 10.767471 -306.47579 0 1218100 -306.47585 -306.47585 -2.2153942 -1.9523342 -0.11953933 -4.5743091 -306.47585 0 1218200 -306.47585 -306.47585 -0.71877732 -1.4945669 -0.19862598 -0.46313903 -306.47585 0 1218300 -306.47585 -306.47585 -0.56122671 -0.30438956 -0.92147089 -0.45781967 -306.47585 0 1218400 -306.47585 -306.47585 0.32631292 0.32214118 0.25365434 0.40314325 -306.47585 0 1218500 -306.47585 -306.47585 -0.078934555 -0.062608767 -0.11473805 -0.059456846 -306.47585 0 1218600 -306.47585 -306.47585 -0.0069942566 -0.019100249 -0.015513097 0.013630576 -306.47585 0 1218700 -306.47585 -306.47585 -0.018890121 -0.044979728 -0.1109094 0.099218768 -306.47585 0 1218800 -306.47585 -306.47585 0.0015496798 0.0035101739 -0.0017924255 0.0029312912 -306.47585 0 1218900 -306.47585 -306.47585 -4.752777e-06 -2.5942761e-05 5.0318524e-06 6.6525772e-06 -306.47585 0 1219000 -306.47585 -306.47585 -1.8837651e-05 -1.2348108e-05 -3.0121252e-05 -1.4043594e-05 -306.47585 0 1219021 -306.47585 -306.47585 1.2151203e-06 1.614336e-06 -8.0657366e-07 2.8375985e-06 -306.47585 0 Loop time of 0.830937 on 1 procs for 1008 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475785851 -306.475851497 -306.475851497 Force two-norm initial, final = 0.170391 9.70752e-09 Force max component initial, final = 0.12386 3.35591e-09 Final line search alpha, max atom move = 1 3.35591e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72208 | 0.72208 | 0.72208 | 0.0 | 86.90 Neigh | 0.0084076 | 0.0084076 | 0.0084076 | 0.0 | 1.01 Comm | 0.023809 | 0.023809 | 0.023809 | 0.0 | 2.87 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.11 Other | | 0.07557 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1219021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219021 -306.4679 -306.4679 115.36434 102.76409 95.378776 147.95015 -306.4679 0 1219100 -306.46858 -306.46858 12.168115 11.345772 12.581148 12.577424 -306.46858 0 1219200 -306.46859 -306.46859 0.10336816 -0.12417303 0.075013221 0.3592643 -306.46859 0 1219300 -306.46859 -306.46859 0.21176782 0.2218323 0.12174828 0.29172289 -306.46859 0 1219400 -306.46859 -306.46859 0.004967535 0.0065671997 0.0039772994 0.0043581061 -306.46859 0 1219500 -306.46859 -306.46859 3.9339423e-05 -4.1084365e-05 9.3989997e-05 6.5112636e-05 -306.46859 0 1219600 -306.46859 -306.46859 1.512637e-08 1.6525882e-08 1.4226028e-08 1.4627201e-08 -306.46859 0 1219603 -306.46859 -306.46859 -5.4450386e-09 -8.7072125e-09 -4.8800297e-09 -2.7478735e-09 -306.46859 0 Loop time of 0.533312 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.467904213 -306.468593058 -306.468593058 Force two-norm initial, final = 0.254332 2.97482e-11 Force max component initial, final = 0.174965 1.02994e-11 Final line search alpha, max atom move = 1 1.02994e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45163 | 0.45163 | 0.45163 | 0.0 | 84.68 Neigh | 0.015866 | 0.015866 | 0.015866 | 0.0 | 2.97 Comm | 0.016346 | 0.016346 | 0.016346 | 0.0 | 3.06 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.04881 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1219603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219603 -306.44989 -306.44989 145.54764 92.396119 82.074006 262.17279 -306.44989 0 1219700 -306.45174 -306.45174 29.117065 28.951764 28.253726 30.145703 -306.45174 0 1219800 -306.45177 -306.45177 0.57181131 1.4509328 0.13917151 0.12532966 -306.45177 0 1219900 -306.45177 -306.45177 0.75110059 0.65819079 0.42832867 1.1667823 -306.45177 0 1220000 -306.45177 -306.45177 0.24998046 -0.13835426 0.50750276 0.38079289 -306.45177 0 1220100 -306.45177 -306.45177 -0.018855091 -0.11592501 0.02204728 0.037312461 -306.45177 0 1220200 -306.45177 -306.45177 -0.0044454876 0.013613231 0.02085021 -0.047799904 -306.45177 0 1220300 -306.45177 -306.45177 0.0049617214 0.03843126 -0.061432706 0.037886611 -306.45177 0 1220400 -306.45177 -306.45177 0.016337244 0.018879451 0.014639323 0.015492957 -306.45177 0 1220500 -306.45177 -306.45177 -1.7722996e-05 -7.6445174e-05 4.6011598e-05 -2.2735414e-05 -306.45177 0 1220600 -306.45177 -306.45177 3.1560088e-07 4.4940675e-07 2.4613775e-07 2.5125814e-07 -306.45177 0 1220700 -306.45177 -306.45177 -4.4817474e-08 -5.887082e-08 -7.1135896e-09 -6.8468012e-08 -306.45177 0 1220800 -306.45177 -306.45177 -1.6241013e-08 -1.2023239e-08 -2.7855601e-08 -8.8441978e-09 -306.45177 0 1220900 -306.45177 -306.45177 -2.2921021e-09 -4.6715596e-09 9.2423275e-12 -2.213989e-09 -306.45177 0 1220902 -306.45177 -306.45177 -2.5628135e-09 -3.7349178e-09 -1.1399262e-09 -2.8135967e-09 -306.45177 0 Loop time of 1.0679 on 1 procs for 1299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.449891526 -306.451768317 -306.451768317 Force two-norm initial, final = 0.368141 5.97597e-12 Force max component initial, final = 0.310113 4.41952e-12 Final line search alpha, max atom move = 1 4.41952e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92157 | 0.92157 | 0.92157 | 0.0 | 86.30 Neigh | 0.016717 | 0.016717 | 0.016717 | 0.0 | 1.57 Comm | 0.032165 | 0.032165 | 0.032165 | 0.0 | 3.01 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.11 Other | | 0.09601 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220902 -306.42618 -306.42618 156.11128 71.569645 63.925208 332.83898 -306.42618 0 1221000 -306.42913 -306.42913 48.507044 34.609916 73.646117 37.265098 -306.42913 0 1221100 -306.42918 -306.42918 -0.78311145 -0.62835274 -0.49300838 -1.2279732 -306.42918 0 1221200 -306.42918 -306.42918 -0.99808857 -1.3356923 -0.51484622 -1.1437272 -306.42918 0 1221300 -306.42919 -306.42919 0.012138606 0.038851963 0.11602465 -0.11846079 -306.42919 0 1221400 -306.42919 -306.42919 -0.097229339 -0.10443523 -0.083046458 -0.10420633 -306.42919 0 1221500 -306.42919 -306.42919 -0.050953003 -0.0052266917 -0.1362651 -0.011367216 -306.42919 0 1221600 -306.42919 -306.42919 -0.10176707 -0.13681692 -0.031026468 -0.13745781 -306.42919 0 1221700 -306.42919 -306.42919 -0.00067391901 -0.00039613298 -0.001272519 -0.00035310506 -306.42919 0 1221739 -306.42919 -306.42919 0.00012218329 0.00012952156 0.00021383066 2.319765e-05 -306.42919 0 Loop time of 0.746957 on 1 procs for 837 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.426183447 -306.429185783 -306.429185783 Force two-norm initial, final = 0.445065 8.76877e-07 Force max component initial, final = 0.393821 2.53093e-07 Final line search alpha, max atom move = 1 2.53093e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62285 | 0.62285 | 0.62285 | 0.0 | 83.38 Neigh | 0.034732 | 0.034732 | 0.034732 | 0.0 | 4.65 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 3.09 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.10 Other | | 0.06544 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1221739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221739 -306.40108 -306.40108 148.78739 46.876905 41.064794 358.42048 -306.40108 0 1221800 -306.40458 -306.40458 22.347994 16.021858 27.759891 23.262232 -306.40458 0 1221900 -306.40468 -306.40468 0.99531568 1.3116935 1.4446076 0.22964594 -306.40468 0 1222000 -306.40468 -306.40468 1.4073784 0.93246057 2.6745122 0.61516233 -306.40468 0 1222100 -306.40468 -306.40468 0.0001236691 -1.1262295 1.9452519 -0.81865134 -306.40468 0 1222200 -306.40468 -306.40468 -0.045771228 -0.026140648 -0.018502239 -0.092670798 -306.40468 0 1222252 -306.40468 -306.40468 -0.11862397 -0.10890296 -0.0940465 -0.15292244 -306.40468 0 Loop time of 0.472657 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 = -306.401075865 -306.404681516 -306.404681516 Force two-norm initial, final = 0.473004 0.000261721 Force max component initial, final = 0.424233 0.000180981 Final line search alpha, max atom move = 1 0.000180981 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38478 | 0.38478 | 0.38478 | 0.0 | 81.41 Neigh | 0.031829 | 0.031829 | 0.031829 | 0.0 | 6.73 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 3.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.11 Other | | 0.04061 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1222252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222252 -306.37745 -306.37745 132.06221 25.59869 16.958975 353.62896 -306.37745 0 1222300 -306.38093 -306.38093 -13.995085 -13.520162 -41.324235 12.85914 -306.38093 0 1222400 -306.3811 -306.3811 -1.1694341 -1.5679912 -0.61802082 -1.3222905 -306.3811 0 1222500 -306.3811 -306.3811 -0.65154325 -0.49387899 -0.8297272 -0.63102355 -306.3811 0 1222600 -306.3811 -306.3811 -0.52904558 -0.46066744 -0.9421075 -0.1843618 -306.3811 0 1222700 -306.3811 -306.3811 -0.024902738 -0.13453443 0.037622032 0.022204182 -306.3811 0 1222763 -306.3811 -306.3811 0.036034858 0.047420641 0.027249377 0.033434557 -306.3811 0 Loop time of 0.444446 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 = -306.37745241 -306.381104189 -306.381104189 Force two-norm initial, final = 0.466568 8.31527e-05 Force max component initial, final = 0.4187 5.61687e-05 Final line search alpha, max atom move = 1 5.61687e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36343 | 0.36343 | 0.36343 | 0.0 | 81.77 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 6.65 Comm | 0.013771 | 0.013771 | 0.013771 | 0.0 | 3.10 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.03717 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1222763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222763 -306.35682 -306.35682 120.79167 25.13131 -3.2556428 340.49934 -306.35682 0 1222800 -306.35998 -306.35998 -5.5488446 -8.4583879 -5.7486921 -2.4394537 -306.35998 0 1222900 -306.36018 -306.36018 -1.0229068 -1.6079513 -2.9077218 1.4469525 -306.36018 0 1223000 -306.36019 -306.36019 -0.046828508 0.15780294 -0.060679241 -0.23760923 -306.36019 0 1223100 -306.36019 -306.36019 0.00067096798 -0.046940415 0.048652896 0.00030042336 -306.36019 0 1223200 -306.36019 -306.36019 0.00049140678 0.00040980453 0.00040192924 0.00066248658 -306.36019 0 1223300 -306.36019 -306.36019 7.1042781e-06 4.9247443e-06 8.5990068e-06 7.7890833e-06 -306.36019 0 1223385 -306.36019 -306.36019 3.0130882e-09 -2.1028068e-09 7.3192293e-09 3.8228421e-09 -306.36019 0 Loop time of 0.570322 on 1 procs for 622 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356817013 -306.360187496 -306.360187496 Force two-norm initial, final = 0.45056 1.63643e-11 Force max component initial, final = 0.403275 8.67138e-12 Final line search alpha, max atom move = 1 8.67138e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47143 | 0.47143 | 0.47143 | 0.0 | 82.66 Neigh | 0.030714 | 0.030714 | 0.030714 | 0.0 | 5.39 Comm | 0.017218 | 0.017218 | 0.017218 | 0.0 | 3.02 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.10 Other | | 0.05027 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1223385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223385 -306.33965 -306.33965 125.35311 60.446729 -19.065496 334.67809 -306.33965 0 1223400 -306.3423 -306.3423 -13.908209 -10.522923 -10.805057 -20.396648 -306.3423 0 1223500 -306.34264 -306.34264 0.40918833 0.082446478 1.3090888 -0.16397029 -306.34264 0 1223600 -306.34265 -306.34265 0.07890206 0.59094925 -0.45213762 0.097894549 -306.34265 0 1223700 -306.34265 -306.34265 -0.30965121 -0.27109014 -0.48398172 -0.17388178 -306.34265 0 1223800 -306.34265 -306.34265 -0.0079158693 0.021621791 -0.015437119 -0.02993228 -306.34265 0 1223880 -306.34265 -306.34265 -0.00086899636 -0.003772101 -0.0004079708 0.0015730827 -306.34265 0 Loop time of 0.428984 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.339652823 -306.342649225 -306.342649225 Force two-norm initial, final = 0.445382 4.8773e-06 Force max component initial, final = 0.396488 4.46995e-06 Final line search alpha, max atom move = 1 4.46995e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35434 | 0.35434 | 0.35434 | 0.0 | 82.60 Neigh | 0.025044 | 0.025044 | 0.025044 | 0.0 | 5.84 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 3.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.10 Other | | 0.03616 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1223880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223880 -306.35301 -306.35301 -127.66844 -58.511416 -41.74953 -282.74438 -306.35301 0 1223900 -306.35374 -306.35374 -29.65422 -56.30304 -1.849935 -30.809686 -306.35374 0 1224000 -306.35394 -306.35394 5.0092809 2.8400419 6.4180984 5.7697025 -306.35394 0 1224100 -306.35394 -306.35394 -0.86554508 0.027934498 -2.0385314 -0.58603836 -306.35394 0 1224200 -306.35394 -306.35394 -0.4274435 -0.67956191 -0.17713056 -0.42563804 -306.35394 0 1224300 -306.35394 -306.35394 -0.163553 -0.2139355 -0.1534752 -0.1232483 -306.35394 0 1224400 -306.35394 -306.35394 0.0021644004 0.0020707373 0.0024793425 0.0019431214 -306.35394 0 1224500 -306.35394 -306.35394 -3.3157193e-06 -4.0214656e-05 9.0375086e-06 2.1229989e-05 -306.35394 0 1224600 -306.35394 -306.35394 -8.7824112e-08 -9.303386e-08 -2.0822329e-07 3.7784808e-08 -306.35394 0 1224700 -306.35394 -306.35394 2.9112628e-09 4.3916135e-09 -6.1082323e-09 1.0450407e-08 -306.35394 0 1224762 -306.35394 -306.35394 2.7099148e-09 8.9056171e-09 3.8143389e-09 -4.5902115e-09 -306.35394 0 Loop time of 0.746651 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 = -306.353006231 -306.353942303 -306.353942303 Force two-norm initial, final = 0.354935 1.57218e-11 Force max component initial, final = 0.335053 1.05503e-11 Final line search alpha, max atom move = 1 1.05503e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64822 | 0.64822 | 0.64822 | 0.0 | 86.82 Neigh | 0.0088704 | 0.0088704 | 0.0088704 | 0.0 | 1.19 Comm | 0.021264 | 0.021264 | 0.021264 | 0.0 | 2.85 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.06737 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1224762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224762 -306.3351 -306.3351 127.57851 103.08393 -56.687937 336.33953 -306.3351 0 1224800 -306.33753 -306.33753 -6.8905247 -11.77455 -1.1605652 -7.736459 -306.33753 0 1224900 -306.33765 -306.33765 1.549182 1.9926987 1.3637546 1.2910928 -306.33765 0 1225000 -306.33766 -306.33766 0.30554843 0.66586014 0.10139495 0.14939018 -306.33766 0 1225100 -306.33766 -306.33766 0.08238369 0.1417355 -0.017918741 0.12333431 -306.33766 0 1225200 -306.33766 -306.33766 0.038642638 0.029553274 0.0015016918 0.084872947 -306.33766 0 1225300 -306.33766 -306.33766 -0.00336148 -0.0037712078 -0.0036035804 -0.0027096519 -306.33766 0 1225400 -306.33766 -306.33766 4.0157103e-06 0.00010234356 2.6907516e-05 -0.00011720395 -306.33766 0 1225500 -306.33766 -306.33766 4.1762188e-06 2.1711527e-06 8.1669195e-06 2.1905844e-06 -306.33766 0 1225600 -306.33766 -306.33766 -8.076915e-09 -1.4906192e-08 -7.2329278e-09 -2.0916247e-09 -306.33766 0 1225635 -306.33766 -306.33766 -1.7316855e-08 -2.3864711e-08 -1.4066232e-08 -1.4019622e-08 -306.33766 0 Loop time of 0.757155 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.335103439 -306.337655827 -306.337655827 Force two-norm initial, final = 0.455958 3.75833e-11 Force max component initial, final = 0.39847 2.82783e-11 Final line search alpha, max atom move = 1 2.82783e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64044 | 0.64044 | 0.64044 | 0.0 | 84.59 Neigh | 0.026784 | 0.026784 | 0.026784 | 0.0 | 3.54 Comm | 0.022317 | 0.022317 | 0.022317 | 0.0 | 2.95 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Other | | 0.06665 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1225635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225635 -306.32238 -306.32238 139.14747 143.93616 -59.288541 332.79478 -306.32238 0 1225700 -306.32444 -306.32444 -1.5007928 -1.3089773 3.2203356 -6.4137366 -306.32444 0 1225800 -306.3245 -306.3245 0.26239717 0.41426487 0.10166726 0.27125938 -306.3245 0 1225900 -306.3245 -306.3245 0.51921735 0.24154719 0.39339484 0.92271003 -306.3245 0 1226000 -306.3245 -306.3245 0.80186784 0.68712791 0.69191771 1.0265579 -306.3245 0 1226100 -306.3245 -306.3245 0.0021771946 -0.022500392 0.021465929 0.0075660463 -306.3245 0 1226200 -306.3245 -306.3245 3.6760253e-05 0.00029278356 -0.00033066843 0.00014816563 -306.3245 0 1226300 -306.3245 -306.3245 2.7168619e-06 -7.2097476e-05 3.903223e-05 4.1215832e-05 -306.3245 0 1226400 -306.3245 -306.3245 4.3124644e-07 3.4956461e-07 6.0027893e-07 3.4389577e-07 -306.3245 0 1226500 -306.3245 -306.3245 -2.3673763e-10 4.908663e-10 -8.3050813e-10 -3.7057105e-10 -306.3245 0 1226568 -306.3245 -306.3245 -1.1141699e-09 -5.9729945e-10 -1.0586005e-09 -1.6866096e-09 -306.3245 0 Loop time of 0.794562 on 1 procs for 933 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.322377165 -306.324498579 -306.324498579 Force two-norm initial, final = 0.461727 2.84768e-12 Force max component initial, final = 0.394371 1.99857e-12 Final line search alpha, max atom move = 1 1.99857e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67844 | 0.67844 | 0.67844 | 0.0 | 85.38 Neigh | 0.021553 | 0.021553 | 0.021553 | 0.0 | 2.71 Comm | 0.023631 | 0.023631 | 0.023631 | 0.0 | 2.97 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.07001 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1226568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226568 -306.3128 -306.3128 147.66768 170.71923 -55.226389 327.5102 -306.3128 0 1226600 -306.31432 -306.31432 -10.932342 -1.3422155 -21.186844 -10.267965 -306.31432 0 1226700 -306.31448 -306.31448 -6.4392331 -6.6410313 -1.8699673 -10.806701 -306.31448 0 1226800 -306.31449 -306.31449 -0.48550439 -0.40722439 -0.79238293 -0.25690586 -306.31449 0 1226900 -306.31449 -306.31449 -0.52756872 -1.0753919 0.075860346 -0.58317456 -306.31449 0 1227000 -306.31449 -306.31449 -0.0037694678 0.019756721 -0.069995748 0.038930624 -306.31449 0 1227100 -306.31449 -306.31449 -0.0015208922 0.0029164461 -0.0052496191 -0.0022295037 -306.31449 0 1227136 -306.31449 -306.31449 -0.00045800637 -0.0040046961 0.00031357866 0.0023170983 -306.31449 0 Loop time of 0.497831 on 1 procs for 568 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312796428 -306.314489945 -306.314489945 Force two-norm initial, final = 0.461779 5.5118e-06 Force max component initial, final = 0.388211 4.7474e-06 Final line search alpha, max atom move = 1 4.7474e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42423 | 0.42423 | 0.42423 | 0.0 | 85.22 Neigh | 0.015223 | 0.015223 | 0.015223 | 0.0 | 3.06 Comm | 0.014102 | 0.014102 | 0.014102 | 0.0 | 2.83 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.10 Other | | 0.04367 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1227136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227136 -306.3066 -306.3066 147.33201 178.55289 -45.421268 308.86441 -306.3066 0 1227200 -306.3078 -306.3078 -1.0118185 0.02780242 -2.0216553 -1.0416026 -306.3078 0 1227300 -306.30784 -306.30784 3.3098019 4.3941714 5.3911054 0.14412882 -306.30784 0 1227400 -306.30784 -306.30784 0.4510351 0.044480508 0.44604257 0.86258221 -306.30784 0 1227500 -306.30784 -306.30784 -0.21483641 -0.29898542 -0.19352448 -0.15199934 -306.30784 0 1227568 -306.30784 -306.30784 -0.06015344 -0.050485392 -0.036236313 -0.093738616 -306.30784 0 Loop time of 0.374722 on 1 procs for 432 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.30659608 -306.307839383 -306.307839383 Force two-norm initial, final = 0.439467 0.000135948 Force max component initial, final = 0.366208 0.00011114 Final line search alpha, max atom move = 1 0.00011114 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32116 | 0.32116 | 0.32116 | 0.0 | 85.71 Neigh | 0.010036 | 0.010036 | 0.010036 | 0.0 | 2.68 Comm | 0.010555 | 0.010555 | 0.010555 | 0.0 | 2.82 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.10 Other | | 0.03253 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1227568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227568 -306.30347 -306.30347 131.18175 164.39224 -34.027248 263.18025 -306.30347 0 1227600 -306.30417 -306.30417 25.978953 43.797187 -0.062776104 34.202448 -306.30417 0 1227700 -306.30424 -306.30424 0.47217204 2.0925655 -0.62450924 -0.051540151 -306.30424 0 1227800 -306.30424 -306.30424 -0.2466723 -0.21784798 -0.30291595 -0.21925298 -306.30424 0 1227900 -306.30424 -306.30424 -0.031171609 -0.04388352 -0.025415214 -0.024216093 -306.30424 0 1228000 -306.30424 -306.30424 -0.0062703785 -0.00095650002 -0.011666491 -0.0061881448 -306.30424 0 1228100 -306.30424 -306.30424 -2.8571715e-06 -1.750426e-05 -1.7153149e-05 2.6085894e-05 -306.30424 0 1228200 -306.30424 -306.30424 -7.6631509e-07 -3.8591675e-06 1.7366872e-06 -1.7646503e-07 -306.30424 0 1228300 -306.30424 -306.30424 -2.5929717e-08 -5.4774438e-08 -2.3597652e-08 5.8294058e-10 -306.30424 0 1228400 -306.30424 -306.30424 -3.5530619e-10 -3.9607741e-10 -1.1431616e-09 4.7332043e-10 -306.30424 0 1228405 -306.30424 -306.30424 -3.7272882e-09 -2.8411393e-09 -5.442869e-09 -2.8978563e-09 -306.30424 0 Loop time of 0.72784 on 1 procs for 837 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303467507 -306.304238164 -306.304238164 Force two-norm initial, final = 0.378468 8.17276e-12 Force max component initial, final = 0.312123 6.45761e-12 Final line search alpha, max atom move = 1 6.45761e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62193 | 0.62193 | 0.62193 | 0.0 | 85.45 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 2.67 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 2.96 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.10 Other | | 0.06405 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228405 -306.30214 -306.30214 99.185238 124.16505 -25.139679 198.53034 -306.30214 0 1228500 -306.3025 -306.3025 0.39088481 1.0033196 -0.17649542 0.34583029 -306.3025 0 1228600 -306.3025 -306.3025 -2.6068036 -2.8894577 -2.1085516 -2.8224016 -306.3025 0 1228700 -306.3025 -306.3025 -1.4864965 -1.9112159 -1.1540591 -1.3942144 -306.3025 0 1228800 -306.30251 -306.30251 3.5520281 4.8949063 2.5091018 3.2520761 -306.30251 0 1228900 -306.30251 -306.30251 0.0012657355 -0.0021959585 0.010563875 -0.0045707094 -306.30251 0 1229000 -306.30251 -306.30251 0.00338496 0.0045536247 0.0039583889 0.0016428662 -306.30251 0 1229100 -306.30251 -306.30251 0.0008559214 0.0004340896 -0.00042242984 0.0025561044 -306.30251 0 1229200 -306.30251 -306.30251 -2.3906485e-05 -2.4229532e-05 -2.0961615e-05 -2.6528307e-05 -306.30251 0 1229237 -306.30251 -306.30251 1.6454485e-06 3.4801273e-06 -2.6736532e-07 1.7235836e-06 -306.30251 0 Loop time of 0.697138 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302137776 -306.302505309 -306.302505309 Force two-norm initial, final = 0.283717 4.63388e-09 Force max component initial, final = 0.235503 4.12844e-09 Final line search alpha, max atom move = 1 4.12844e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59813 | 0.59813 | 0.59813 | 0.0 | 85.80 Neigh | 0.018893 | 0.018893 | 0.018893 | 0.0 | 2.71 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 2.93 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.05886 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229237 -306.30137 -306.30137 60.055593 69.067772 -15.25291 126.35192 -306.30137 0 1229300 -306.30148 -306.30148 -0.53036284 -0.36584739 -0.40186949 -0.82337163 -306.30148 0 1229400 -306.30148 -306.30148 0.012121763 0.0071722427 -0.13503647 0.16422952 -306.30148 0 1229500 -306.30148 -306.30148 -0.26944016 -0.044733465 -0.32510809 -0.43847894 -306.30148 0 1229600 -306.30148 -306.30148 -0.26217385 -0.22496206 -0.39375089 -0.16780861 -306.30148 0 1229700 -306.30148 -306.30148 0.031729282 0.061079771 0.023183079 0.010924997 -306.30148 0 1229800 -306.30148 -306.30148 1.912631e-05 9.9792136e-05 8.5559402e-06 -5.0969146e-05 -306.30148 0 1229900 -306.30148 -306.30148 1.0351228e-05 -4.188992e-05 0.00017239616 -9.9452558e-05 -306.30148 0 1230000 -306.30148 -306.30148 -1.0413751e-08 -7.6371716e-07 6.1830852e-07 1.1416738e-07 -306.30148 0 1230052 -306.30148 -306.30148 4.6941642e-08 4.0952213e-08 5.0139276e-08 4.9733437e-08 -306.30148 0 Loop time of 0.708428 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.301372953 -306.301484244 -306.301484244 Force two-norm initial, final = 0.173198 9.92658e-11 Force max component initial, final = 0.149907 5.94973e-11 Final line search alpha, max atom move = 1 5.94973e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6139 | 0.6139 | 0.6139 | 0.0 | 86.66 Neigh | 0.012885 | 0.012885 | 0.012885 | 0.0 | 1.82 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 2.86 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.10 Other | | 0.06051 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1230052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230052 -306.30071 -306.30071 16.706573 7.6172132 -4.5337844 47.03629 -306.30071 0 1230100 -306.30073 -306.30073 3.3575332 1.2863007 5.2139622 3.5723366 -306.30073 0 1230200 -306.30073 -306.30073 -0.36803076 -0.29110252 -0.49347276 -0.31951699 -306.30073 0 1230300 -306.30073 -306.30073 -0.070119762 -0.12727804 -0.072496769 -0.010584482 -306.30073 0 1230400 -306.30073 -306.30073 -0.0062120453 0.0069298103 -0.061372852 0.035806906 -306.30073 0 1230500 -306.30073 -306.30073 -0.00019760095 0.00080153801 -0.000631177 -0.00076316386 -306.30073 0 1230600 -306.30073 -306.30073 -1.6557665e-05 -1.4780479e-05 -0.00013050976 9.5617245e-05 -306.30073 0 1230700 -306.30073 -306.30073 -1.1092285e-07 2.3813512e-08 -2.0677611e-07 -1.4980594e-07 -306.30073 0 1230800 -306.30073 -306.30073 2.4148973e-09 1.0055603e-08 2.1967248e-08 -2.4778159e-08 -306.30073 0 1230900 -306.30073 -306.30073 -4.1599168e-09 -3.8626932e-09 -5.3590537e-09 -3.2580035e-09 -306.30073 0 1230918 -306.30073 -306.30073 -1.8953369e-09 1.5832013e-09 -2.2308436e-10 -7.0461277e-09 -306.30073 0 Loop time of 0.755971 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300707205 -306.300730225 -306.300730225 Force two-norm initial, final = 0.0588442 8.63283e-12 Force max component initial, final = 0.0558106 8.36025e-12 Final line search alpha, max atom move = 1 8.36025e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66271 | 0.66271 | 0.66271 | 0.0 | 87.66 Neigh | 0.0057158 | 0.0057158 | 0.0057158 | 0.0 | 0.76 Comm | 0.020646 | 0.020646 | 0.020646 | 0.0 | 2.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.11 Other | | 0.06593 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1230918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230918 -306.30055 -306.30055 -28.405807 -51.610245 5.6738768 -39.281053 -306.30055 0 1231000 -306.30067 -306.30067 -0.84092591 -1.067503 -0.88368015 -0.57159459 -306.30067 0 1231100 -306.30068 -306.30068 -0.62034113 -0.32479556 -0.75241913 -0.78380871 -306.30068 0 1231200 -306.30068 -306.30068 -0.012796168 -0.090712397 -0.018463846 0.070787737 -306.30068 0 1231220 -306.30068 -306.30068 -0.0033108915 -0.0019060335 -0.0022703861 -0.005756255 -306.30068 0 Loop time of 0.247105 on 1 procs for 302 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300547894 -306.300675274 -306.300675274 Force two-norm initial, final = 0.0871207 2.39975e-05 Force max component initial, final = 0.0612391 6.82994e-06 Final line search alpha, max atom move = 1 6.82994e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21429 | 0.21429 | 0.21429 | 0.0 | 86.72 Neigh | 0.0050435 | 0.0050435 | 0.0050435 | 0.0 | 2.04 Comm | 0.0068877 | 0.0068877 | 0.0068877 | 0.0 | 2.79 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.09 Other | | 0.02058 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1231220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231220 -306.30202 -306.30202 -71.378502 -101.91207 15.439716 -127.66315 -306.30202 0 1231300 -306.30245 -306.30245 0.28710041 -0.69513485 0.89637942 0.66005664 -306.30245 0 1231400 -306.30246 -306.30246 0.11251874 0.11196825 0.11440385 0.11118412 -306.30246 0 1231500 -306.30246 -306.30246 0.052630518 -0.44412613 0.40566317 0.19635451 -306.30246 0 1231579 -306.30246 -306.30246 4.4850981e-06 -7.4450869e-05 -0.0001087568 0.00019666296 -306.30246 0 Loop time of 0.323116 on 1 procs for 359 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302017851 -306.302458065 -306.302458065 Force two-norm initial, final = 0.205961 7.29021e-07 Force max component initial, final = 0.151472 2.33333e-07 Final line search alpha, max atom move = 1 2.33333e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26988 | 0.26988 | 0.26988 | 0.0 | 83.52 Neigh | 0.015615 | 0.015615 | 0.015615 | 0.0 | 4.83 Comm | 0.0098228 | 0.0098228 | 0.0098228 | 0.0 | 3.04 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.10 Other | | 0.02743 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1231579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231579 -306.30625 -306.30625 -106.88528 -138.79912 28.007769 -209.86448 -306.30625 0 1231600 -306.30707 -306.30707 -35.108446 -75.69776 -5.4531447 -24.174433 -306.30707 0 1231700 -306.30719 -306.30719 2.7882037 2.6439007 3.7487122 1.9719981 -306.30719 0 1231800 -306.30719 -306.30719 0.03794837 0.03571352 0.031658085 0.046473506 -306.30719 0 1231900 -306.30719 -306.30719 0.011836723 0.026513251 0.037151644 -0.028154725 -306.30719 0 1232000 -306.30719 -306.30719 -0.19812421 -0.18516021 -0.24446141 -0.16475101 -306.30719 0 1232100 -306.30719 -306.30719 5.139962e-05 0.0002782624 -0.0018583174 0.0017342539 -306.30719 0 1232200 -306.30719 -306.30719 0.0003482897 0.00044454826 0.00031946213 0.0002808587 -306.30719 0 1232228 -306.30719 -306.30719 0.00012586348 0.00014736164 0.00011598784 0.00011424095 -306.30719 0 Loop time of 0.562125 on 1 procs for 649 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306250285 -306.307188105 -306.307188105 Force two-norm initial, final = 0.314466 2.63009e-07 Force max component initial, final = 0.248967 1.74807e-07 Final line search alpha, max atom move = 1 1.74807e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48104 | 0.48104 | 0.48104 | 0.0 | 85.58 Neigh | 0.014771 | 0.014771 | 0.014771 | 0.0 | 2.63 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 2.93 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.10 Other | | 0.04915 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232228 -306.31401 -306.31401 -134.39476 -157.86987 39.911123 -285.22552 -306.31401 0 1232300 -306.31555 -306.31555 3.6058809 3.6767155 1.6748469 5.4660802 -306.31555 0 1232400 -306.31559 -306.31559 0.24186306 0.67139762 -0.03105385 0.085245417 -306.31559 0 1232500 -306.31559 -306.31559 1.4214107 1.8800803 0.85121541 1.5329363 -306.31559 0 1232600 -306.31559 -306.31559 0.11364123 -0.26643532 0.47759896 0.12976004 -306.31559 0 1232700 -306.31559 -306.31559 0.015164991 0.0080433211 0.0040942566 0.033357396 -306.31559 0 1232800 -306.31559 -306.31559 0.00067115104 -0.00030888998 -0.00095526752 0.0032776106 -306.31559 0 1232858 -306.31559 -306.31559 -0.00026954484 -0.0011929428 -0.0019212856 0.0023055939 -306.31559 0 Loop time of 0.566881 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.314006383 -306.315590522 -306.315590522 Force two-norm initial, final = 0.406891 5.67767e-06 Force max component initial, final = 0.338297 2.73468e-06 Final line search alpha, max atom move = 1 2.73468e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47477 | 0.47477 | 0.47477 | 0.0 | 83.75 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 4.59 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 3.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.10 Other | | 0.04835 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1232858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232858 -306.32628 -306.32628 -155.35132 -154.28717 45.484491 -357.25129 -306.32628 0 1232900 -306.32848 -306.32848 -1.9993251 -16.662368 3.3507842 7.3136082 -306.32848 0 1233000 -306.32863 -306.32863 -0.036791809 0.021983286 0.49090475 -0.62326347 -306.32863 0 1233100 -306.32864 -306.32864 0.51380066 0.96408307 -0.17048475 0.74780367 -306.32864 0 1233200 -306.32864 -306.32864 0.016106793 0.15200753 -0.1951443 0.091457153 -306.32864 0 1233300 -306.32864 -306.32864 0.00038470499 -0.0012129915 0.0014426341 0.00092447233 -306.32864 0 1233400 -306.32864 -306.32864 -1.4647559e-06 -1.2196211e-06 -1.3143841e-06 -1.8602625e-06 -306.32864 0 1233500 -306.32864 -306.32864 1.5542737e-08 5.1552634e-08 2.5061957e-08 -2.9986381e-08 -306.32864 0 1233600 -306.32864 -306.32864 -4.5597057e-08 -6.0405318e-08 -2.7741077e-08 -4.8644775e-08 -306.32864 0 1233661 -306.32864 -306.32864 1.8069658e-09 6.6349763e-09 -3.4552268e-09 2.2411478e-09 -306.32864 0 Loop time of 0.713266 on 1 procs for 803 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.326279952 -306.328642516 -306.328642516 Force two-norm initial, final = 0.485202 1.05705e-11 Force max component initial, final = 0.423609 7.86591e-12 Final line search alpha, max atom move = 1 7.86591e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59656 | 0.59656 | 0.59656 | 0.0 | 83.64 Neigh | 0.034267 | 0.034267 | 0.034267 | 0.0 | 4.80 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 3.03 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.05997 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233661 -306.34457 -306.34457 -172.14816 -129.99764 40.933646 -427.38049 -306.34457 0 1233700 -306.34758 -306.34758 -9.0263526 -4.9997342 -19.71973 -2.3595941 -306.34758 0 1233800 -306.34781 -306.34781 6.709229 7.5058919 6.7505269 5.8712683 -306.34781 0 1233900 -306.34782 -306.34782 -1.7640608 -1.7509434 -0.6655942 -2.8756448 -306.34782 0 1234000 -306.34782 -306.34782 -1.4503397 -0.084828369 -3.273494 -0.99269673 -306.34782 0 1234100 -306.34782 -306.34782 0.064177687 0.10768928 0.037890744 0.046953034 -306.34782 0 1234200 -306.34782 -306.34782 0.00033941717 0.00052528004 7.8890222e-05 0.00041408126 -306.34782 0 1234300 -306.34782 -306.34782 0.00019642192 0.00011573978 0.00024961099 0.00022391498 -306.34782 0 1234340 -306.34782 -306.34782 3.0446356e-06 2.5017184e-06 4.9275333e-06 1.704655e-06 -306.34782 0 Loop time of 0.637439 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.344571956 -306.347823777 -306.347823777 Force two-norm initial, final = 0.555397 1.27587e-08 Force max component initial, final = 0.5066 5.83739e-09 Final line search alpha, max atom move = 1 5.83739e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52931 | 0.52931 | 0.52931 | 0.0 | 83.04 Neigh | 0.034159 | 0.034159 | 0.034159 | 0.0 | 5.36 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 2.98 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.0542 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1234340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234340 -306.37062 -306.37062 -187.26061 -93.608406 25.119789 -493.29322 -306.37062 0 1234400 -306.37458 -306.37458 -4.9506923 7.7372916 -21.995276 -0.59409221 -306.37458 0 1234500 -306.37478 -306.37478 -4.2394292 -3.957114 -7.9413151 -0.8198584 -306.37478 0 1234600 -306.37479 -306.37479 -1.0768405 -0.65863386 -1.5324727 -1.039415 -306.37479 0 1234700 -306.37479 -306.37479 -0.77802409 -1.1414682 -0.38431749 -0.80828659 -306.37479 0 1234800 -306.37479 -306.37479 0.041843275 0.070041798 -0.0044509182 0.059938946 -306.37479 0 1234900 -306.37479 -306.37479 0.013451276 0.013559622 0.0088921418 0.017902064 -306.37479 0 1235000 -306.37479 -306.37479 2.2618438e-05 -0.00091571037 -5.8080802e-05 0.0010416465 -306.37479 0 1235100 -306.37479 -306.37479 -4.8475384e-05 -4.2423834e-05 -5.1553053e-05 -5.1449264e-05 -306.37479 0 1235200 -306.37479 -306.37479 1.5169296e-08 3.3558899e-08 4.8656075e-09 7.083382e-09 -306.37479 0 1235300 -306.37479 -306.37479 -8.9471713e-09 -8.6941735e-09 -9.1021963e-09 -9.0451441e-09 -306.37479 0 1235358 -306.37479 -306.37479 -2.9216905e-09 -2.9731177e-09 -6.240637e-10 -5.1678902e-09 -306.37479 0 Loop time of 0.862877 on 1 procs for 1018 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.370617322 -306.374789733 -306.374789733 Force two-norm initial, final = 0.621699 7.76576e-12 Force max component initial, final = 0.584515 6.12486e-12 Final line search alpha, max atom move = 1 6.12486e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7423 | 0.7423 | 0.7423 | 0.0 | 86.03 Neigh | 0.021417 | 0.021417 | 0.021417 | 0.0 | 2.48 Comm | 0.024496 | 0.024496 | 0.024496 | 0.0 | 2.84 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.10 Other | | 0.07361 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1235358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235358 -306.40553 -306.40553 -206.40066 -68.178417 -1.3810313 -549.64253 -306.40553 0 1235400 -306.41017 -306.41017 -6.6723069 6.1098813 24.908104 -51.034906 -306.41017 0 1235500 -306.41048 -306.41048 2.3062679 -0.39229859 3.0470163 4.2640859 -306.41048 0 1235600 -306.41048 -306.41048 0.19786297 0.35807447 0.28932682 -0.053812377 -306.41048 0 1235700 -306.41048 -306.41048 0.19597494 0.38751949 0.039563897 0.16084143 -306.41048 0 1235800 -306.41048 -306.41048 -0.04798677 -0.030447241 -0.11615686 0.0026437891 -306.41048 0 1235900 -306.41048 -306.41048 -0.038546449 -0.061836043 -0.022874529 -0.030928775 -306.41048 0 1236000 -306.41048 -306.41048 -0.0031687967 -0.009608947 0.0092654251 -0.0091628683 -306.41048 0 1236100 -306.41048 -306.41048 -0.00058366967 -0.018100892 0.00098836078 0.015361522 -306.41048 0 1236200 -306.41048 -306.41048 -1.1851813e-05 -4.377852e-05 2.2636864e-05 -1.4413785e-05 -306.41048 0 1236227 -306.41048 -306.41048 4.3271134e-06 1.7997026e-05 1.1294621e-05 -1.6310307e-05 -306.41048 0 Loop time of 0.797863 on 1 procs for 869 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.405525464 -306.41048131 -306.41048131 Force two-norm initial, final = 0.68336 3.20303e-08 Force max component initial, final = 0.651019 2.13056e-08 Final line search alpha, max atom move = 1 2.13056e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67696 | 0.67696 | 0.67696 | 0.0 | 84.85 Neigh | 0.026886 | 0.026886 | 0.026886 | 0.0 | 3.37 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.88 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.10 Other | | 0.07005 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1236227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236227 -306.44856 -306.44856 -225.59205 -63.378318 -33.342104 -580.05574 -306.44856 0 1236300 -306.45365 -306.45365 -29.534228 -35.961534 -28.157556 -24.483592 -306.45365 0 1236400 -306.45377 -306.45377 -4.2873518 -6.4123852 -6.0999029 -0.34976718 -306.45377 0 1236500 -306.45378 -306.45378 0.036668264 -0.05185538 0.060377981 0.10148219 -306.45378 0 1236600 -306.45378 -306.45378 0.084262521 0.66588372 -0.12114077 -0.29195539 -306.45378 0 1236700 -306.45378 -306.45378 0.0066047192 0.0161424 0.0061190379 -0.0024472799 -306.45378 0 1236800 -306.45378 -306.45378 -0.021739836 -0.022174093 -0.020002963 -0.023042452 -306.45378 0 1236900 -306.45378 -306.45378 -0.0029701771 -0.011382321 -0.030068495 0.032540284 -306.45378 0 1237000 -306.45378 -306.45378 0.0058805678 0.0056670044 0.0051997478 0.0067749513 -306.45378 0 1237100 -306.45378 -306.45378 4.5438924e-05 3.4505884e-06 -0.00010019977 0.00023306596 -306.45378 0 1237200 -306.45378 -306.45378 6.9062797e-07 -6.0268507e-07 1.1099223e-06 1.5646467e-06 -306.45378 0 1237300 -306.45378 -306.45378 5.1246527e-09 -9.415596e-08 -4.2068438e-08 1.5159836e-07 -306.45378 0 1237400 -306.45378 -306.45378 8.6952993e-10 1.3962797e-09 7.808425e-10 4.3146755e-10 -306.45378 0 1237427 -306.45378 -306.45378 5.0720374e-10 4.153623e-10 5.985003e-10 5.0774861e-10 -306.45378 0 Loop time of 1.03867 on 1 procs for 1200 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.448559307 -306.453781302 -306.453781302 Force two-norm initial, final = 0.71935 1.36607e-12 Force max component initial, final = 0.68674 7.08145e-13 Final line search alpha, max atom move = 1 7.08145e-13 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87923 | 0.87923 | 0.87923 | 0.0 | 84.65 Neigh | 0.040054 | 0.040054 | 0.040054 | 0.0 | 3.86 Comm | 0.030107 | 0.030107 | 0.030107 | 0.0 | 2.90 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.10 Other | | 0.08805 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1237427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237427 -306.49609 -306.49609 -226.02744 -60.657899 -60.380264 -557.04415 -306.49609 0 1237500 -306.50045 -306.50045 32.583182 17.036429 51.051496 29.661621 -306.50045 0 1237600 -306.50063 -306.50063 -0.45560446 -1.4214902 0.14941259 -0.094735781 -306.50063 0 1237700 -306.50063 -306.50063 -0.667939 -0.3401238 -0.32714621 -1.336547 -306.50063 0 1237800 -306.50063 -306.50063 0.3892413 0.20342288 0.77178544 0.19251558 -306.50063 0 1237900 -306.50063 -306.50063 -0.19004859 -0.22570795 -0.27508235 -0.069355476 -306.50063 0 1238000 -306.50063 -306.50063 -0.1663973 -0.15998291 -0.17759873 -0.16161026 -306.50063 0 1238100 -306.50063 -306.50063 0.023626356 0.023426345 0.025523418 0.021929306 -306.50063 0 1238110 -306.50063 -306.50063 0.043608617 0.03314852 0.015098593 0.082578738 -306.50063 0 Loop time of 0.611301 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.496092733 -306.500630274 -306.500630274 Force two-norm initial, final = 0.692526 0.000109199 Force max component initial, final = 0.659203 9.77496e-05 Final line search alpha, max atom move = 1 9.77496e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52331 | 0.52331 | 0.52331 | 0.0 | 85.61 Neigh | 0.016443 | 0.016443 | 0.016443 | 0.0 | 2.69 Comm | 0.017794 | 0.017794 | 0.017794 | 0.0 | 2.91 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.10 Other | | 0.053 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 40 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 : 1238110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238110 -306.54146 -306.54146 -205.03231 -60.013822 -80.508409 -474.57468 -306.54146 0 1238200 -306.5445 -306.5445 -3.331533 -8.9629937 8.5004248 -9.53203 -306.5445 0 1238300 -306.54454 -306.54454 -0.39232208 -1.5158587 0.70112083 -0.36222835 -306.54454 0 1238400 -306.54454 -306.54454 -0.54018866 -0.83021177 -0.45187486 -0.33847935 -306.54454 0 1238500 -306.54454 -306.54454 -0.13411328 -0.090378179 -0.15664585 -0.15531582 -306.54454 0 1238600 -306.54454 -306.54454 -0.038167958 0.1412538 -0.12087612 -0.13488155 -306.54454 0 1238700 -306.54454 -306.54454 -0.048173376 -0.021717306 -0.037373773 -0.08542905 -306.54454 0 1238800 -306.54454 -306.54454 -0.090393833 -0.032054975 -0.1227778 -0.11634873 -306.54454 0 1238900 -306.54454 -306.54454 0.00088982517 -0.01663529 0.013013449 0.0062913159 -306.54454 0 1239000 -306.54454 -306.54454 1.8702111e-05 -2.2598756e-05 1.1225862e-05 6.7479227e-05 -306.54454 0 1239100 -306.54454 -306.54454 -2.1811953e-06 -2.2858107e-06 -1.7833612e-06 -2.4744142e-06 -306.54454 0 1239200 -306.54454 -306.54454 2.7949052e-08 3.4864036e-08 2.0260853e-08 2.8722267e-08 -306.54454 0 1239282 -306.54454 -306.54454 1.550197e-09 2.366081e-09 -7.3228064e-10 3.0167907e-09 -306.54454 0 Loop time of 1.03657 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.541455903 -306.544539444 -306.544539444 Force two-norm initial, final = 0.594994 6.65163e-12 Force max component initial, final = 0.561383 3.56937e-12 Final line search alpha, max atom move = 1 3.56937e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88959 | 0.88959 | 0.88959 | 0.0 | 85.82 Neigh | 0.02646 | 0.02646 | 0.02646 | 0.0 | 2.55 Comm | 0.029287 | 0.029287 | 0.029287 | 0.0 | 2.83 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.11 Other | | 0.08993 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1239282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239282 -306.57699 -306.57699 -168.71822 -65.000209 -96.242871 -344.91156 -306.57699 0 1239300 -306.57818 -306.57818 37.433563 34.215078 34.019982 44.065629 -306.57818 0 1239400 -306.57847 -306.57847 4.0461728 2.712087 5.5430094 3.8834219 -306.57847 0 1239500 -306.57847 -306.57847 1.4556674 2.3657104 1.8102449 0.19104691 -306.57847 0 1239600 -306.57848 -306.57848 1.3774854 0.2376532 2.1801053 1.7146977 -306.57848 0 1239700 -306.57848 -306.57848 -0.1800403 -0.18181282 -0.22041282 -0.13789525 -306.57848 0 1239800 -306.57848 -306.57848 -0.11032273 -0.18466161 -0.087434985 -0.058871586 -306.57848 0 1239900 -306.57848 -306.57848 -0.11173622 -0.086084747 -0.27636558 0.027241678 -306.57848 0 1240000 -306.57848 -306.57848 2.8178638e-05 0.00057465018 0.00051887357 -0.0010089878 -306.57848 0 1240100 -306.57848 -306.57848 1.6180307e-06 6.9283275e-06 4.0480437e-06 -6.1222792e-06 -306.57848 0 1240200 -306.57848 -306.57848 -3.5073695e-09 -9.3191123e-09 -6.7830494e-09 5.5800533e-09 -306.57848 0 1240257 -306.57848 -306.57848 -1.211542e-08 -1.6726386e-08 -1.4602093e-08 -5.017782e-09 -306.57848 0 Loop time of 0.859874 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.576994334 -306.578478533 -306.578478533 Force two-norm initial, final = 0.444334 2.81587e-11 Force max component initial, final = 0.407869 1.97727e-11 Final line search alpha, max atom move = 1 1.97727e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7263 | 0.7263 | 0.7263 | 0.0 | 84.47 Neigh | 0.034548 | 0.034548 | 0.034548 | 0.0 | 4.02 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 2.95 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.10 Other | | 0.07266 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1240257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240257 -306.59678 -306.59678 -122.49441 -73.238755 -108.31863 -185.92586 -306.59678 0 1240300 -306.59712 -306.59712 23.249286 26.253212 26.938266 16.556382 -306.59712 0 1240400 -306.59714 -306.59714 0.42629099 0.63095671 0.64736211 0.00055414006 -306.59714 0 1240500 -306.59714 -306.59714 0.41744288 1.0326911 0.48676687 -0.26712932 -306.59714 0 1240600 -306.59714 -306.59714 0.16089631 -0.17914042 0.45661969 0.20520967 -306.59714 0 1240700 -306.59714 -306.59714 -0.23956865 -0.31799988 -0.43375313 0.033047061 -306.59714 0 1240800 -306.59714 -306.59714 -0.55111263 -0.73006 -0.51412704 -0.40915085 -306.59714 0 1240900 -306.59714 -306.59714 0.026731444 0.049583118 0.029453095 0.0011581203 -306.59714 0 1240976 -306.59714 -306.59714 0.020582912 0.022972748 0.0085494046 0.030226583 -306.59714 0 Loop time of 0.60396 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.596776936 -306.597141122 -306.597141122 Force two-norm initial, final = 0.273856 5.78046e-05 Force max component initial, final = 0.21981 3.57346e-05 Final line search alpha, max atom move = 1 3.57346e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51351 | 0.51351 | 0.51351 | 0.0 | 85.02 Neigh | 0.021315 | 0.021315 | 0.021315 | 0.0 | 3.53 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 2.89 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.10 Other | | 0.05097 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1240976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240976 -306.5985 -306.5985 -71.124956 -77.417471 -116.31612 -19.641281 -306.5985 0 1241000 -306.59855 -306.59855 -1.8928087 3.333365 -3.5130408 -5.4987502 -306.59855 0 1241100 -306.59855 -306.59855 -0.018769019 -0.089638381 0.15177545 -0.11844412 -306.59855 0 1241200 -306.59855 -306.59855 0.21042278 0.1815781 0.21120192 0.23848833 -306.59855 0 1241300 -306.59855 -306.59855 0.012055297 0.018693691 0.010609948 0.0068622528 -306.59855 0 1241400 -306.59855 -306.59855 -0.0088945006 -0.010225974 -0.0063943677 -0.01006316 -306.59855 0 1241500 -306.59855 -306.59855 2.1452694e-05 1.2088611e-05 2.3129365e-05 2.9140106e-05 -306.59855 0 1241600 -306.59855 -306.59855 -2.934732e-07 -6.3403908e-07 -2.9256803e-07 4.618752e-08 -306.59855 0 1241700 -306.59855 -306.59855 -5.1996154e-09 -6.3320245e-09 -2.4107374e-09 -6.8560843e-09 -306.59855 0 1241743 -306.59855 -306.59855 -3.3785347e-09 -1.1175956e-08 -1.9821835e-09 3.0225354e-09 -306.59855 0 Loop time of 0.628902 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.598502633 -306.598550892 -306.598550892 Force two-norm initial, final = 0.168343 1.5109e-11 Force max component initial, final = 0.137492 1.32099e-11 Final line search alpha, max atom move = 1 1.32099e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55101 | 0.55101 | 0.55101 | 0.0 | 87.61 Neigh | 0.0051455 | 0.0051455 | 0.0051455 | 0.0 | 0.82 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 2.77 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.05454 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 13 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 : 1241743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241743 -306.58393 -306.58393 -16.334462 -64.687647 -118.60049 134.28476 -306.58393 0 1241800 -306.58437 -306.58437 2.086372 0.64201191 2.0343638 3.5827403 -306.58437 0 1241900 -306.58438 -306.58438 0.011596658 -1.055302 2.1621118 -1.0720198 -306.58438 0 1242000 -306.58438 -306.58438 -0.15128044 -0.17488295 -0.15523058 -0.1237278 -306.58438 0 1242100 -306.58438 -306.58438 -0.083610042 -1.0509332 -0.4041469 1.20425 -306.58438 0 1242200 -306.58438 -306.58438 -0.013441777 -0.015705319 -0.0091167869 -0.015503224 -306.58438 0 1242265 -306.58438 -306.58438 0.0016235674 0.00030532327 0.0017515329 0.0028138461 -306.58438 0 Loop time of 0.456222 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.583929036 -306.584380252 -306.584380252 Force two-norm initial, final = 0.236865 4.10647e-06 Force max component initial, final = 0.158718 3.32506e-06 Final line search alpha, max atom move = 1 3.32506e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38868 | 0.38868 | 0.38868 | 0.0 | 85.20 Neigh | 0.014263 | 0.014263 | 0.014263 | 0.0 | 3.13 Comm | 0.013627 | 0.013627 | 0.013627 | 0.0 | 2.99 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.03909 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 36 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 : 1242265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242265 -306.55755 -306.55755 51.774991 -2.6397964 -112.2707 270.23546 -306.55755 0 1242300 -306.55874 -306.55874 5.7876213 -9.9465815 11.931941 15.377504 -306.55874 0 1242400 -306.55881 -306.55881 1.6558401 1.8026446 0.88910256 2.2757732 -306.55881 0 1242500 -306.55881 -306.55881 -0.63477743 0.12818915 -0.92851161 -1.1040098 -306.55881 0 1242600 -306.55881 -306.55881 -0.41895297 -0.72954652 -0.12371101 -0.40360139 -306.55881 0 1242700 -306.55881 -306.55881 -0.26560796 -0.0041618706 -0.4769032 -0.3157588 -306.55881 0 1242800 -306.55881 -306.55881 -0.29183373 -0.34520709 -0.11113763 -0.41915646 -306.55881 0 1242900 -306.55881 -306.55881 -0.22500975 -0.059816751 -0.37143767 -0.24377483 -306.55881 0 1243000 -306.55881 -306.55881 -0.034282131 -0.056826842 -0.015794605 -0.030224947 -306.55881 0 1243100 -306.55881 -306.55881 -0.0090481123 -0.017643422 -0.0030854599 -0.0064154554 -306.55881 0 1243191 -306.55881 -306.55881 0.0032693089 0.0028236222 0.003601268 0.0033830366 -306.55881 0 Loop time of 0.858012 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.557551199 -306.558811982 -306.558811982 Force two-norm initial, final = 0.366045 7.71817e-06 Force max component initial, final = 0.3194 4.25774e-06 Final line search alpha, max atom move = 1 4.25774e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72703 | 0.72703 | 0.72703 | 0.0 | 84.73 Neigh | 0.029842 | 0.029842 | 0.029842 | 0.0 | 3.48 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 2.87 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.07544 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1243191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243191 -306.52469 -306.52469 123.73905 94.390372 -97.3615 374.18828 -306.52469 0 1243200 -306.52627 -306.52627 188.77011 90.833779 312.55943 162.91713 -306.52627 0 1243300 -306.52675 -306.52675 4.4680305 -16.660183 24.003659 6.0606152 -306.52675 0 1243400 -306.52677 -306.52677 -0.11795624 -0.18249431 -0.47066839 0.29929398 -306.52677 0 1243500 -306.52677 -306.52677 -0.029415068 -0.094333367 0.15244436 -0.1463562 -306.52677 0 1243600 -306.52677 -306.52677 -0.0060289377 -0.036242265 -0.011119907 0.029275359 -306.52677 0 1243700 -306.52677 -306.52677 1.6517473e-06 0.00015373101 -9.0346061e-05 -5.8429711e-05 -306.52677 0 1243800 -306.52677 -306.52677 -2.906871e-09 8.7340772e-10 -3.0212327e-08 2.0618307e-08 -306.52677 0 1243900 -306.52677 -306.52677 -1.4837779e-09 -1.674658e-09 -2.0076363e-09 -7.6903946e-10 -306.52677 0 1243965 -306.52677 -306.52677 2.9160183e-09 -1.8370885e-09 6.4935815e-10 9.9357853e-09 -306.52677 0 Loop time of 0.67326 on 1 procs for 774 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.524692291 -306.526767061 -306.526767061 Force two-norm initial, final = 0.494118 1.36501e-11 Force max component initial, final = 0.4423 1.17418e-11 Final line search alpha, max atom move = 1 1.17418e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58389 | 0.58389 | 0.58389 | 0.0 | 86.73 Neigh | 0.010061 | 0.010061 | 0.010061 | 0.0 | 1.49 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 2.88 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.10 Other | | 0.05908 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243965 -306.49024 -306.49024 179.45558 186.89804 -77.060072 428.52876 -306.49024 0 1244000 -306.49263 -306.49263 -2.1620665 -12.608779 -1.1396119 7.2621915 -306.49263 0 1244100 -306.49277 -306.49277 1.6975981 1.6158451 4.0561494 -0.57920022 -306.49277 0 1244200 -306.49277 -306.49277 0.58460724 0.86204818 -0.53205445 1.423828 -306.49277 0 1244300 -306.49277 -306.49277 0.66703898 1.0291968 1.0584625 -0.086542304 -306.49277 0 1244400 -306.49277 -306.49277 -0.69718964 -0.67664667 -0.76604467 -0.64887759 -306.49277 0 1244500 -306.49277 -306.49277 0.0015723168 0.0013815653 0.0015727102 0.0017626748 -306.49277 0 1244600 -306.49277 -306.49277 4.9977517e-05 2.1047051e-05 5.1499968e-05 7.7385531e-05 -306.49277 0 1244648 -306.49277 -306.49277 -2.9528397e-05 -3.1231346e-05 -2.5381363e-05 -3.1972481e-05 -306.49277 0 Loop time of 0.605957 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.490244708 -306.492767723 -306.492767723 Force two-norm initial, final = 0.583743 6.10189e-08 Force max component initial, final = 0.50662 3.77934e-08 Final line search alpha, max atom move = 1 3.77934e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51563 | 0.51563 | 0.51563 | 0.0 | 85.09 Neigh | 0.020677 | 0.020677 | 0.020677 | 0.0 | 3.41 Comm | 0.017167 | 0.017167 | 0.017167 | 0.0 | 2.83 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.11 Other | | 0.05171 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1244648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244648 -306.45759 -306.45759 218.03219 265.51033 -54.762797 443.34903 -306.45759 0 1244700 -306.46003 -306.46003 -6.3803248 -5.4495506 -5.5592802 -8.1321437 -306.46003 0 1244800 -306.46015 -306.46015 -1.746076 -2.2411174 -2.7038765 -0.2932341 -306.46015 0 1244900 -306.46015 -306.46015 -1.1733017 -1.1205481 -2.8920452 0.49268823 -306.46015 0 1245000 -306.46015 -306.46015 -0.28036406 0.76817084 -1.3977698 -0.21149323 -306.46015 0 1245100 -306.46015 -306.46015 -0.27279621 0.12348653 -0.40234033 -0.53953482 -306.46015 0 1245200 -306.46015 -306.46015 -0.032415339 -0.11589424 0.0033789359 0.015269287 -306.46015 0 1245300 -306.46015 -306.46015 -0.029817005 -0.006279057 -0.053852221 -0.029319737 -306.46015 0 1245400 -306.46015 -306.46015 0.000234933 -0.004856462 0.0037621812 0.0017990798 -306.46015 0 1245500 -306.46015 -306.46015 -6.7330657e-06 7.5526516e-05 -3.7130863e-05 -5.859485e-05 -306.46015 0 1245600 -306.46015 -306.46015 6.8700839e-07 -1.4018384e-06 1.4472956e-07 3.318134e-06 -306.46015 0 1245700 -306.46015 -306.46015 3.6178521e-09 4.4360655e-09 8.8977539e-09 -2.4802631e-09 -306.46015 0 1245800 -306.46015 -306.46015 2.1665014e-09 3.2135204e-09 2.4287826e-09 8.5720117e-10 -306.46015 0 1245822 -306.46015 -306.46015 7.9731947e-10 9.5652233e-10 1.0032132e-09 4.3222288e-10 -306.46015 0 Loop time of 1.00543 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.457590741 -306.460150766 -306.460150766 Force two-norm initial, final = 0.635401 2.60519e-12 Force max component initial, final = 0.524272 1.18706e-12 Final line search alpha, max atom move = 1 1.18706e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86526 | 0.86526 | 0.86526 | 0.0 | 86.06 Neigh | 0.022425 | 0.022425 | 0.022425 | 0.0 | 2.23 Comm | 0.029188 | 0.029188 | 0.029188 | 0.0 | 2.90 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.10 Other | | 0.08731 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1245822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245822 -306.42862 -306.42862 234.98771 305.75495 -37.483926 436.69211 -306.42862 0 1245900 -306.43085 -306.43085 -6.5311929 -55.147604 26.987333 8.5666929 -306.43085 0 1246000 -306.43091 -306.43091 -4.2751934 -5.0708027 -3.3303068 -4.4244707 -306.43091 0 1246100 -306.43091 -306.43091 -0.0001828824 -0.00075283987 -0.004270967 0.0044751597 -306.43091 0 1246200 -306.43091 -306.43091 -0.00058030482 -0.0003251957 -0.00092763076 -0.00048808801 -306.43091 0 1246300 -306.43091 -306.43091 -6.9482891e-08 8.4669352e-06 -7.6669193e-06 -1.0084646e-06 -306.43091 0 1246400 -306.43091 -306.43091 4.3783797e-09 -7.5202583e-09 3.1642011e-08 -1.0986614e-08 -306.43091 0 1246500 -306.43091 -306.43091 -4.3102618e-10 -4.8431408e-09 6.5392036e-09 -2.9891413e-09 -306.43091 0 1246585 -306.43091 -306.43091 -1.3920639e-09 -5.7858065e-09 -5.923524e-09 7.5331387e-09 -306.43091 0 Loop time of 0.691996 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.428618373 -306.430911261 -306.430911261 Force two-norm initial, final = 0.648768 1.39449e-11 Force max component initial, final = 0.516558 8.91075e-12 Final line search alpha, max atom move = 1 8.91075e-12 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58715 | 0.58715 | 0.58715 | 0.0 | 84.85 Neigh | 0.025806 | 0.025806 | 0.025806 | 0.0 | 3.73 Comm | 0.019656 | 0.019656 | 0.019656 | 0.0 | 2.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.10 Other | | 0.0586 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1246585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246585 -306.40438 -306.40438 234.43408 303.52497 -21.328991 421.10626 -306.40438 0 1246600 -306.40577 -306.40577 -10.962526 -37.066061 54.141985 -49.963503 -306.40577 0 1246700 -306.40625 -306.40625 -0.16159061 0.011098365 -0.16878918 -0.32708103 -306.40625 0 1246800 -306.40626 -306.40626 -0.48855788 -0.39902829 -0.69094069 -0.37570468 -306.40626 0 1246900 -306.40626 -306.40626 0.00078850258 -0.01692673 0.036637522 -0.017345284 -306.40626 0 1247000 -306.40626 -306.40626 0.002317118 0.0054318494 -0.0016391044 0.0031586091 -306.40626 0 1247100 -306.40626 -306.40626 1.2251869e-08 2.9630737e-07 2.2581805e-06 -2.5177322e-06 -306.40626 0 1247200 -306.40626 -306.40626 2.0223156e-08 1.0054613e-08 7.2691711e-08 -2.2076855e-08 -306.40626 0 1247300 -306.40626 -306.40626 7.8156946e-11 1.0588719e-09 -1.338527e-09 5.141259e-10 -306.40626 0 1247308 -306.40626 -306.40626 -5.0128042e-09 -5.3901093e-09 -4.6286748e-09 -5.0196286e-09 -306.40626 0 Loop time of 0.662542 on 1 procs for 723 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.404380827 -306.406255894 -306.406255894 Force two-norm initial, final = 0.626662 1.09111e-11 Force max component initial, final = 0.498291 6.37852e-12 Final line search alpha, max atom move = 1 6.37852e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55577 | 0.55577 | 0.55577 | 0.0 | 83.88 Neigh | 0.030936 | 0.030936 | 0.030936 | 0.0 | 4.67 Comm | 0.019108 | 0.019108 | 0.019108 | 0.0 | 2.88 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.17 Other | | 0.05542 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1247308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247308 -306.38559 -306.38559 216.45883 259.55401 -4.9389085 394.76138 -306.38559 0 1247400 -306.38694 -306.38694 21.629978 19.245967 15.899218 29.744749 -306.38694 0 1247500 -306.38697 -306.38697 -1.516975 -3.3743377 -1.094464 -0.082123233 -306.38697 0 1247600 -306.38697 -306.38697 -0.26105389 -0.35956954 -0.39808964 -0.025502479 -306.38697 0 1247700 -306.38697 -306.38697 0.0060421288 0.010205814 -0.013919004 0.021839576 -306.38697 0 1247800 -306.38697 -306.38697 -0.00012476857 -0.001627335 0.0024314658 -0.0011784365 -306.38697 0 1247859 -306.38697 -306.38697 -0.0066134708 -0.01616621 -0.0066697089 0.0029955062 -306.38697 0 Loop time of 0.506892 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.385593895 -306.386972959 -306.386972959 Force two-norm initial, final = 0.566775 2.10595e-05 Force max component initial, final = 0.467283 1.91383e-05 Final line search alpha, max atom move = 1 1.91383e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41782 | 0.41782 | 0.41782 | 0.0 | 82.43 Neigh | 0.031694 | 0.031694 | 0.031694 | 0.0 | 6.25 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 2.92 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.20 Other | | 0.04148 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1247859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247859 -306.37229 -306.37229 172.54979 168.1334 11.704603 337.81138 -306.37229 0 1247900 -306.373 -306.373 24.557386 13.010192 35.48415 25.177816 -306.373 0 1248000 -306.37311 -306.37311 0.27840023 0.058651205 0.48449275 0.29205672 -306.37311 0 1248100 -306.37311 -306.37311 0.33812866 0.64117603 0.19727675 0.17593319 -306.37311 0 1248200 -306.37311 -306.37311 0.043175185 0.045712866 0.043210349 0.040602339 -306.37311 0 1248300 -306.37311 -306.37311 0.002131553 0.0019236538 0.0023719251 0.0020990802 -306.37311 0 1248400 -306.37311 -306.37311 1.1153351e-06 -4.4230211e-07 5.5947739e-06 -1.8064664e-06 -306.37311 0 1248500 -306.37311 -306.37311 -1.1457268e-07 5.3112885e-08 -1.8026055e-07 -2.1657038e-07 -306.37311 0 1248554 -306.37311 -306.37311 -7.6619661e-09 -1.3901262e-08 -6.3142329e-09 -2.7704033e-09 -306.37311 0 Loop time of 0.654524 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.372294197 -306.373108733 -306.373108733 Force two-norm initial, final = 0.450928 2.95561e-11 Force max component initial, final = 0.400006 1.64633e-11 Final line search alpha, max atom move = 1 1.64633e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55292 | 0.55292 | 0.55292 | 0.0 | 84.48 Neigh | 0.025619 | 0.025619 | 0.025619 | 0.0 | 3.91 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 2.84 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.05662 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1248554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248554 -306.3636 -306.3636 106.80792 40.978265 28.652138 250.79336 -306.3636 0 1248600 -306.36392 -306.36392 -1.1905202 -14.976796 9.1469753 2.2582596 -306.36392 0 1248700 -306.36395 -306.36395 -0.087894007 -0.26495351 -0.068358251 0.069629735 -306.36395 0 1248800 -306.36395 -306.36395 -0.18993274 -0.50843259 -0.31682288 0.25545724 -306.36395 0 1248900 -306.36395 -306.36395 -0.2184011 -0.16204534 -0.11813948 -0.37501846 -306.36395 0 1249000 -306.36395 -306.36395 0.011408396 -0.055997429 0.18333134 -0.093108727 -306.36395 0 1249100 -306.36395 -306.36395 0.0040688099 0.0029888847 -0.0028308752 0.01204842 -306.36395 0 1249200 -306.36395 -306.36395 -3.3095962e-05 9.2544665e-07 -3.0473076e-05 -6.9740256e-05 -306.36395 0 1249300 -306.36395 -306.36395 -2.900443e-08 -7.2708611e-07 1.0309589e-06 -3.9088609e-07 -306.36395 0 1249386 -306.36395 -306.36395 4.0722878e-09 4.3170686e-09 3.8683682e-09 4.0314265e-09 -306.36395 0 Loop time of 0.732545 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 = -306.363598881 -306.363946038 -306.363946038 Force two-norm initial, final = 0.304406 9.94385e-12 Force max component initial, final = 0.297048 5.11437e-12 Final line search alpha, max atom move = 1 5.11437e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6289 | 0.6289 | 0.6289 | 0.0 | 85.85 Neigh | 0.019367 | 0.019367 | 0.019367 | 0.0 | 2.64 Comm | 0.020541 | 0.020541 | 0.020541 | 0.0 | 2.80 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.11 Other | | 0.06283 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249386 -306.35855 -306.35855 34.934215 -92.115469 44.118786 152.79933 -306.35855 0 1249400 -306.35866 -306.35866 -6.5459418 -26.160788 13.202039 -6.6790766 -306.35866 0 1249500 -306.35871 -306.35871 1.619842 1.4128141 0.75040429 2.6963075 -306.35871 0 1249600 -306.35871 -306.35871 0.28908112 0.55853395 0.25661571 0.052093704 -306.35871 0 1249700 -306.35871 -306.35871 0.11013286 0.075862597 0.12380606 0.13072992 -306.35871 0 1249800 -306.35871 -306.35871 -0.50901771 -0.57415063 -0.44178808 -0.51111443 -306.35871 0 1249900 -306.35871 -306.35871 -0.00024714934 -0.0019875168 -0.00046770575 0.0017137745 -306.35871 0 1250000 -306.35871 -306.35871 -3.5329941e-06 5.6341434e-06 -2.765154e-05 1.1418415e-05 -306.35871 0 1250007 -306.35871 -306.35871 4.400074e-06 4.7902836e-06 4.5955595e-06 3.8143789e-06 -306.35871 0 Loop time of 0.52361 on 1 procs for 621 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.358550384 -306.358706007 -306.358706007 Force two-norm initial, final = 0.220115 1.12095e-08 Force max component initial, final = 0.181012 5.67614e-09 Final line search alpha, max atom move = 1 5.67614e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45425 | 0.45425 | 0.45425 | 0.0 | 86.75 Neigh | 0.0096307 | 0.0096307 | 0.0096307 | 0.0 | 1.84 Comm | 0.014605 | 0.014605 | 0.014605 | 0.0 | 2.79 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.11 Other | | 0.04442 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 25 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 : 1250007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250007 -306.35687 -306.35687 -31.417369 -203.98198 56.68206 53.047811 -306.35687 0 1250100 -306.35714 -306.35714 -0.25058859 -0.24792561 -0.23939597 -0.26444419 -306.35714 0 1250200 -306.35714 -306.35714 0.38103175 0.31755223 0.9392767 -0.1137337 -306.35714 0 1250300 -306.35714 -306.35714 0.021664192 0.022992241 0.0081454168 0.033854919 -306.35714 0 1250400 -306.35714 -306.35714 -0.0018006621 0.017044556 -0.0083514372 -0.014095106 -306.35714 0 1250474 -306.35714 -306.35714 0.0009313033 0.0010418501 0.0010536684 0.00069839142 -306.35714 0 Loop time of 0.397803 on 1 procs for 467 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.35686749 -306.357135972 -306.357135972 Force two-norm initial, final = 0.265029 3.50031e-06 Force max component initial, final = 0.241657 1.24804e-06 Final line search alpha, max atom move = 1 1.24804e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3457 | 0.3457 | 0.3457 | 0.0 | 86.90 Neigh | 0.0062113 | 0.0062113 | 0.0062113 | 0.0 | 1.56 Comm | 0.011015 | 0.011015 | 0.011015 | 0.0 | 2.77 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.10 Other | | 0.03443 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1250474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250474 -306.359 -306.359 -82.947725 -273.78613 68.60613 -43.663171 -306.359 0 1250500 -306.3596 -306.3596 -2.7758072 4.7076301 -11.268739 -1.7663127 -306.3596 0 1250600 -306.35962 -306.35962 0.42435629 0.74787741 0.018610046 0.5065814 -306.35962 0 1250700 -306.35962 -306.35962 -0.24508234 0.11172942 -0.30075568 -0.54622076 -306.35962 0 1250800 -306.35962 -306.35962 -0.085341012 -0.063450185 -0.13422404 -0.058348811 -306.35962 0 1250900 -306.35962 -306.35962 0.0050989629 -0.91331577 0.47960172 0.44901093 -306.35962 0 1251000 -306.35962 -306.35962 0.021253591 0.021222207 0.023008464 0.019530102 -306.35962 0 1251100 -306.35962 -306.35962 0.00092792949 0.00079163288 0.00079326542 0.0011988902 -306.35962 0 1251108 -306.35962 -306.35962 -0.0009985035 -0.0010974995 -0.0017263227 -0.00017168826 -306.35962 0 Loop time of 0.539759 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.358997387 -306.359624471 -306.359624471 Force two-norm initial, final = 0.348499 2.47853e-06 Force max component initial, final = 0.324334 2.04427e-06 Final line search alpha, max atom move = 1 2.04427e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47203 | 0.47203 | 0.47203 | 0.0 | 87.45 Neigh | 0.0053017 | 0.0053017 | 0.0053017 | 0.0 | 0.98 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 2.74 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.11 Other | | 0.04692 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1251108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251108 -306.36593 -306.36593 -114.42724 -290.65555 79.950887 -132.57706 -306.36593 0 1251200 -306.36704 -306.36704 -1.6718824 -10.477136 -5.9193226 11.380811 -306.36704 0 1251300 -306.36705 -306.36705 1.4192272 1.4520667 1.679542 1.126073 -306.36705 0 1251400 -306.36705 -306.36705 0.28711291 0.33635304 0.35560086 0.16938484 -306.36705 0 1251500 -306.36706 -306.36706 0.0042270539 0.035729667 -0.033858227 0.010809721 -306.36706 0 1251600 -306.36706 -306.36706 0.0063844129 -0.0059375729 0.024569851 0.00052096044 -306.36706 0 1251700 -306.36706 -306.36706 0.014046155 -0.030570205 0.023382547 0.049326122 -306.36706 0 1251800 -306.36706 -306.36706 0.036599463 -0.0092390145 0.066252333 0.052785069 -306.36706 0 1251842 -306.36706 -306.36706 0.00029847255 0.00033419924 -0.00093208833 0.0014933067 -306.36706 0 Loop time of 0.620832 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.365926086 -306.367055081 -306.367055081 Force two-norm initial, final = 0.403597 5.27832e-06 Force max component initial, final = 0.344261 1.76854e-06 Final line search alpha, max atom move = 1 1.76854e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53347 | 0.53347 | 0.53347 | 0.0 | 85.93 Neigh | 0.015933 | 0.015933 | 0.015933 | 0.0 | 2.57 Comm | 0.01804 | 0.01804 | 0.01804 | 0.0 | 2.91 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.10 Other | | 0.05265 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1251842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251842 -306.37869 -306.37869 -124.80356 -257.24737 90.60923 -207.77254 -306.37869 0 1251900 -306.38026 -306.38026 4.4417304 3.6434879 4.9692035 4.7124997 -306.38026 0 1252000 -306.38032 -306.38032 -0.25875246 0.37703177 0.020012983 -1.1733021 -306.38032 0 1252100 -306.38032 -306.38032 0.61319959 0.32422304 1.0333006 0.48207508 -306.38032 0 1252200 -306.38032 -306.38032 -0.063751921 -0.022583044 -0.05850042 -0.1101723 -306.38032 0 1252300 -306.38032 -306.38032 7.1402339e-05 -0.018313868 0.00076361249 0.017764462 -306.38032 0 1252301 -306.38032 -306.38032 0.002522307 0.008222265 0.0022335911 -0.002888935 -306.38032 0 Loop time of 0.426228 on 1 procs for 459 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.378686974 -306.380322303 -306.380322303 Force two-norm initial, final = 0.422475 1.99483e-05 Force max component initial, final = 0.304618 9.73653e-06 Final line search alpha, max atom move = 1 9.73653e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34841 | 0.34841 | 0.34841 | 0.0 | 81.74 Neigh | 0.026904 | 0.026904 | 0.026904 | 0.0 | 6.31 Comm | 0.013315 | 0.013315 | 0.013315 | 0.0 | 3.12 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.10 Other | | 0.03709 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1252301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252301 -306.39734 -306.39734 -113.9654 -186.6086 104.21734 -259.50495 -306.39734 0 1252400 -306.39926 -306.39926 -2.5193645 -1.5723417 9.1859706 -15.171722 -306.39926 0 1252500 -306.39929 -306.39929 -0.29695285 -0.48486566 -0.1739281 -0.2320648 -306.39929 0 1252600 -306.39929 -306.39929 -0.67062421 0.18222782 -1.6098989 -0.5842016 -306.39929 0 1252700 -306.39929 -306.39929 -0.0025860014 -0.01604355 0.040731691 -0.032446145 -306.39929 0 1252800 -306.39929 -306.39929 -0.089386274 -0.10159198 -0.068295524 -0.098271317 -306.39929 0 1252900 -306.39929 -306.39929 0.00014965881 -0.00061346682 0.00084698887 0.00021545436 -306.39929 0 1252989 -306.39929 -306.39929 7.207934e-06 1.2561836e-05 5.53144e-06 3.5305261e-06 -306.39929 0 Loop time of 0.616704 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.397343386 -306.399292426 -306.399292426 Force two-norm initial, final = 0.415923 1.68985e-08 Force max component initial, final = 0.307201 1.48691e-08 Final line search alpha, max atom move = 1 1.48691e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50539 | 0.50539 | 0.50539 | 0.0 | 81.95 Neigh | 0.038522 | 0.038522 | 0.038522 | 0.0 | 6.25 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 3.08 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.10 Other | | 0.05307 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1252989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252989 -306.42019 -306.42019 -84.682933 -93.113209 115.12935 -276.06494 -306.42019 0 1253000 -306.42149 -306.42149 -110.21893 -169.30211 -35.013472 -126.3412 -306.42149 0 1253100 -306.42205 -306.42205 -0.63151203 -3.1983503 -3.8747064 5.1785206 -306.42205 0 1253200 -306.42205 -306.42205 -0.41799163 -0.94615042 -0.07306593 -0.23475856 -306.42205 0 1253300 -306.42205 -306.42205 -0.57572761 -1.0472984 0.092569617 -0.77245401 -306.42205 0 1253400 -306.42205 -306.42205 -0.099242475 -0.11139878 -0.092821981 -0.093506662 -306.42205 0 1253500 -306.42205 -306.42205 -0.062460519 -0.074481143 -0.10221606 -0.010684359 -306.42205 0 1253600 -306.42205 -306.42205 -0.049669388 -0.048962505 -0.072472701 -0.027572958 -306.42205 0 1253700 -306.42205 -306.42205 -5.5587356e-05 0.0020138758 0.0012259714 -0.0034066092 -306.42205 0 1253800 -306.42205 -306.42205 1.8074832e-06 3.2621234e-06 6.0763645e-06 -3.9160381e-06 -306.42205 0 1253900 -306.42205 -306.42205 2.3811352e-10 8.8230417e-09 2.6092558e-09 -1.0717957e-08 -306.42205 0 1253973 -306.42205 -306.42205 3.3480175e-10 1.331416e-09 -6.7744617e-09 6.4474509e-09 -306.42205 0 Loop time of 0.856435 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.420188944 -306.422048676 -306.422048676 Force two-norm initial, final = 0.387596 1.37478e-11 Force max component initial, final = 0.326704 8.01245e-12 Final line search alpha, max atom move = 1 8.01245e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72239 | 0.72239 | 0.72239 | 0.0 | 84.35 Neigh | 0.031956 | 0.031956 | 0.031956 | 0.0 | 3.73 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 3.03 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.10 Other | | 0.07504 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253973 -306.44379 -306.44379 -43.698853 -0.57076417 117.83052 -248.35632 -306.44379 0 1254000 -306.44487 -306.44487 -84.015654 -43.33641 -53.652941 -155.05761 -306.44487 0 1254100 -306.44508 -306.44508 1.8828644 1.3918615 3.7058514 0.55088014 -306.44508 0 1254200 -306.44509 -306.44509 1.9839592 4.1146853 1.675167 0.16202526 -306.44509 0 1254300 -306.44509 -306.44509 1.4405555 0.18419049 0.21259992 3.924876 -306.44509 0 1254400 -306.4451 -306.4451 0.014270467 0.042928109 -0.0260648 0.025948092 -306.4451 0 1254500 -306.4451 -306.4451 -0.00014327462 -0.00033534718 2.2136762e-05 -0.00011661345 -306.4451 0 1254600 -306.4451 -306.4451 -0.00012272248 -0.00022316975 -3.6819138e-05 -0.00010817854 -306.4451 0 1254700 -306.4451 -306.4451 -4.2663431e-08 5.9303634e-07 -9.1403775e-07 1.9301111e-07 -306.4451 0 1254800 -306.4451 -306.4451 -3.2331789e-09 -3.3246431e-09 -7.9440854e-09 1.5691917e-09 -306.4451 0 1254900 -306.4451 -306.4451 -2.7740316e-09 -1.8663678e-09 -4.2866593e-10 -6.0270611e-09 -306.4451 0 1254914 -306.4451 -306.4451 -1.8867267e-09 -4.8285828e-09 -1.7018005e-09 8.7020313e-10 -306.4451 0 Loop time of 0.809045 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.443785979 -306.44509616 -306.44509616 Force two-norm initial, final = 0.337856 7.79541e-12 Force max component initial, final = 0.293833 5.71134e-12 Final line search alpha, max atom move = 1 5.71134e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68942 | 0.68942 | 0.68942 | 0.0 | 85.21 Neigh | 0.022805 | 0.022805 | 0.022805 | 0.0 | 2.82 Comm | 0.024178 | 0.024178 | 0.024178 | 0.0 | 2.99 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.11 Other | | 0.0716 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1254914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254914 -306.46322 -306.46322 -3.2989373 54.889521 111.29865 -176.08498 -306.46322 0 1255000 -306.46377 -306.46377 0.14427754 1.4460837 0.0039671165 -1.0172182 -306.46377 0 1255100 -306.46378 -306.46378 -0.053853793 -0.088907244 -0.064766192 -0.0078879421 -306.46378 0 1255200 -306.46378 -306.46378 -0.08912375 -0.099984449 -0.091116529 -0.076270272 -306.46378 0 1255300 -306.46378 -306.46378 -0.0002599561 -0.0045023743 0.0053215687 -0.0015990627 -306.46378 0 1255400 -306.46378 -306.46378 -1.6740741e-05 -2.1378136e-05 -5.1133598e-05 2.228951e-05 -306.46378 0 1255432 -306.46378 -306.46378 3.6528291e-08 -2.6433303e-07 1.0521109e-07 2.6870681e-07 -306.46378 0 Loop time of 0.448598 on 1 procs for 518 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 = -306.463223335 -306.463781871 -306.463781871 Force two-norm initial, final = 0.260978 4.70111e-10 Force max component initial, final = 0.208288 3.1794e-10 Final line search alpha, max atom move = 1 3.1794e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37203 | 0.37203 | 0.37203 | 0.0 | 82.93 Neigh | 0.024029 | 0.024029 | 0.024029 | 0.0 | 5.36 Comm | 0.013706 | 0.013706 | 0.013706 | 0.0 | 3.06 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.10 Other | | 0.03832 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255432 -306.47356 -306.47356 37.753908 79.870401 98.360781 -64.969457 -306.47356 0 1255500 -306.47363 -306.47363 0.48726882 0.61556801 0.26299243 0.58324603 -306.47363 0 1255600 -306.47363 -306.47363 0.46284577 0.64215381 1.3032671 -0.55688359 -306.47363 0 1255700 -306.47363 -306.47363 -0.17825753 -0.23408885 -0.30343549 0.0027517622 -306.47363 0 1255800 -306.47363 -306.47363 -0.0028471502 -0.0014098872 -0.0017604665 -0.0053710969 -306.47363 0 1255900 -306.47363 -306.47363 -0.0033207863 0.0014579031 0.0047623617 -0.016182624 -306.47363 0 1255922 -306.47363 -306.47363 -0.00079557707 -0.0008135027 -0.00075692562 -0.0008163029 -306.47363 0 Loop time of 0.413137 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.473561998 -306.473630459 -306.473630459 Force two-norm initial, final = 0.169217 1.94548e-06 Force max component initial, final = 0.116338 9.65694e-07 Final line search alpha, max atom move = 1 9.65694e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35096 | 0.35096 | 0.35096 | 0.0 | 84.95 Neigh | 0.012474 | 0.012474 | 0.012474 | 0.0 | 3.02 Comm | 0.012426 | 0.012426 | 0.012426 | 0.0 | 3.01 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.10 Other | | 0.03676 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1255922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255922 -306.47208 -306.47208 77.032565 84.739248 81.713295 64.645151 -306.47208 0 1256000 -306.47234 -306.47234 2.1519234 1.7849839 0.43819953 4.2325868 -306.47234 0 1256100 -306.47234 -306.47234 0.76730424 0.9697038 1.2381854 0.094023469 -306.47234 0 1256200 -306.47234 -306.47234 1.3059585 1.0342825 2.103422 0.78017091 -306.47234 0 1256300 -306.47234 -306.47234 2.3910607 2.2656304 2.9198679 1.9876839 -306.47234 0 1256400 -306.47234 -306.47234 -0.28489503 -0.35794366 -0.26145828 -0.23528316 -306.47234 0 1256500 -306.47234 -306.47234 0.00017833114 -0.00085799239 0.00040518326 0.00098780256 -306.47234 0 1256600 -306.47234 -306.47234 -0.00019122431 -0.00019774694 -0.00021986561 -0.0001560604 -306.47234 0 1256700 -306.47234 -306.47234 1.0770194e-08 4.8265998e-08 -6.9674048e-08 5.3718632e-08 -306.47234 0 1256800 -306.47234 -306.47234 -4.9436534e-09 -4.5175633e-09 -5.9769676e-09 -4.3364293e-09 -306.47234 0 1256900 -306.47234 -306.47234 -6.3661487e-09 -6.7325317e-09 -8.4656673e-09 -3.9002472e-09 -306.47234 0 1256946 -306.47234 -306.47234 -1.4688068e-09 -2.4592349e-10 -8.942368e-10 -3.26626e-09 -306.47234 0 Loop time of 0.894112 on 1 procs for 1024 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.472083523 -306.47234227 -306.47234227 Force two-norm initial, final = 0.167658 5.78626e-12 Force max component initial, final = 0.10023 3.86367e-12 Final line search alpha, max atom move = 1 3.86367e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77148 | 0.77148 | 0.77148 | 0.0 | 86.28 Neigh | 0.011892 | 0.011892 | 0.011892 | 0.0 | 1.33 Comm | 0.026673 | 0.026673 | 0.026673 | 0.0 | 2.98 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.11 Other | | 0.08287 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1256946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256946 -306.4595 -306.4595 106.63027 73.688524 62.181176 184.0211 -306.4595 0 1257000 -306.46056 -306.46056 1.7034736 4.4437977 -0.99776743 1.6643904 -306.46056 0 1257100 -306.46061 -306.46061 2.0715412 -4.2575199 8.6332885 1.8388548 -306.46061 0 1257200 -306.46061 -306.46061 -0.16753638 -0.19445857 -0.16190206 -0.14624852 -306.46061 0 1257300 -306.46061 -306.46061 -0.10820018 -0.13711833 0.087725586 -0.27520778 -306.46061 0 1257400 -306.46061 -306.46061 0.0577823 0.014805312 0.038820879 0.11972071 -306.46061 0 1257500 -306.46061 -306.46061 0.014708087 0.01413605 0.0064225137 0.023565698 -306.46061 0 1257592 -306.46061 -306.46061 0.025019635 0.0016704824 0.023419343 0.04996908 -306.46061 0 Loop time of 0.555372 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.459500395 -306.46060783 -306.46060783 Force two-norm initial, final = 0.267966 6.95024e-05 Force max component initial, final = 0.21769 5.91105e-05 Final line search alpha, max atom move = 1 5.91105e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46884 | 0.46884 | 0.46884 | 0.0 | 84.42 Neigh | 0.019183 | 0.019183 | 0.019183 | 0.0 | 3.45 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 3.07 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.11 Other | | 0.04962 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257592 -306.43921 -306.43921 121.02183 53.030243 39.552882 270.48237 -306.43921 0 1257600 -306.44071 -306.44071 144.26966 172.25979 188.51855 72.03064 -306.44071 0 1257700 -306.44135 -306.44135 10.219959 8.6711293 10.603108 11.385638 -306.44135 0 1257800 -306.44137 -306.44137 0.52033776 0.46133466 0.49392062 0.60575802 -306.44137 0 1257900 -306.44137 -306.44137 0.0016702524 0.0078349967 -0.0024991358 -0.00032510379 -306.44137 0 1258000 -306.44137 -306.44137 0.00089449171 0.00097683134 0.0008936084 0.00081303539 -306.44137 0 1258100 -306.44137 -306.44137 5.2699447e-07 1.1647696e-06 1.3526941e-07 2.8094439e-07 -306.44137 0 1258200 -306.44137 -306.44137 -1.2025757e-06 -1.1311741e-06 -1.2153324e-06 -1.2612206e-06 -306.44137 0 1258271 -306.44137 -306.44137 -3.4885092e-08 -4.398241e-08 -3.0422696e-08 -3.025017e-08 -306.44137 0 Loop time of 0.573201 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.439212314 -306.44136812 -306.44136812 Force two-norm initial, final = 0.362072 7.57866e-11 Force max component initial, final = 0.320041 5.20592e-11 Final line search alpha, max atom move = 1 5.20592e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48201 | 0.48201 | 0.48201 | 0.0 | 84.09 Neigh | 0.02317 | 0.02317 | 0.02317 | 0.0 | 4.04 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 3.07 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.04965 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 65 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 : 1258271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258271 -306.41537 -306.41537 120.02356 29.478588 14.058748 316.53335 -306.41537 0 1258300 -306.41803 -306.41803 41.696532 106.01754 -5.0258697 24.097928 -306.41803 0 1258400 -306.41827 -306.41827 -4.6379875 -5.0077372 -3.7957394 -5.1104858 -306.41827 0 1258500 -306.41828 -306.41828 -3.9898491 -5.5046797 -1.687793 -4.7770746 -306.41828 0 1258600 -306.41828 -306.41828 -1.9598471 -2.132572 -1.2741113 -2.4728579 -306.41828 0 1258700 -306.41829 -306.41829 0.042190511 0.054398966 -0.11527799 0.18745056 -306.41829 0 1258800 -306.41829 -306.41829 -0.0025725578 -0.039152096 0.080575003 -0.04914058 -306.41829 0 1258900 -306.41829 -306.41829 -0.068228722 -0.13869994 -0.050509996 -0.015476228 -306.41829 0 1259000 -306.41829 -306.41829 -0.00010329943 -0.00028875264 -0.00016337526 0.00014222962 -306.41829 0 1259100 -306.41829 -306.41829 -1.381129e-06 -6.332276e-07 -2.0703843e-06 -1.4397749e-06 -306.41829 0 1259200 -306.41829 -306.41829 3.7486449e-08 3.6229656e-08 5.4389974e-08 2.1839718e-08 -306.41829 0 1259300 -306.41829 -306.41829 -7.3042848e-10 -1.5103836e-09 -1.3286994e-09 6.477975e-10 -306.41829 0 1259301 -306.41829 -306.41829 5.4496464e-09 1.0068025e-08 5.3179157e-09 9.6299816e-10 -306.41829 0 Loop time of 0.882195 on 1 procs for 1030 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.415371028 -306.41828622 -306.41828622 Force two-norm initial, final = 0.416653 1.45258e-11 Force max component initial, final = 0.374629 1.19203e-11 Final line search alpha, max atom move = 1 1.19203e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75633 | 0.75633 | 0.75633 | 0.0 | 85.73 Neigh | 0.01942 | 0.01942 | 0.01942 | 0.0 | 2.20 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 2.98 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.11 Other | | 0.07908 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 45 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 : 1259301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259301 -306.39135 -306.39135 109.3776 9.9300746 -12.338154 330.54087 -306.39135 0 1259400 -306.39454 -306.39454 -13.335092 -24.313049 -3.9068002 -11.785426 -306.39454 0 1259500 -306.39455 -306.39455 -0.76764577 -1.7180928 -0.8702264 0.28538187 -306.39455 0 1259600 -306.39455 -306.39455 -0.081890415 -0.11450092 -0.0033572843 -0.12781304 -306.39455 0 1259700 -306.39455 -306.39455 -0.21706762 -0.14179414 -0.28990074 -0.21950799 -306.39455 0 1259800 -306.39455 -306.39455 -0.0075872907 -0.0030700491 -0.0031599061 -0.016531917 -306.39455 0 1259900 -306.39455 -306.39455 5.2415766e-05 0.0023521548 -0.00068096012 -0.0015139474 -306.39455 0 1259968 -306.39455 -306.39455 7.0209588e-06 0.00013264802 0.00034287307 -0.00045445821 -306.39455 0 Loop time of 0.558712 on 1 procs for 667 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.391354706 -306.394551113 -306.394551113 Force two-norm initial, final = 0.435731 7.10852e-07 Force max component initial, final = 0.391314 5.37934e-07 Final line search alpha, max atom move = 1 5.37934e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48121 | 0.48121 | 0.48121 | 0.0 | 86.13 Neigh | 0.011011 | 0.011011 | 0.011011 | 0.0 | 1.97 Comm | 0.016047 | 0.016047 | 0.016047 | 0.0 | 2.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.10 Other | | 0.04977 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1259968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259968 -306.36931 -306.36931 102.88715 12.816679 -34.790137 330.6349 -306.36931 0 1260000 -306.37229 -306.37229 25.218491 -12.520734 43.139414 45.036793 -306.37229 0 1260100 -306.37243 -306.37243 1.2891123 3.9508179 2.8143862 -2.8978672 -306.37243 0 1260200 -306.37243 -306.37243 0.066364201 0.023327015 0.1388351 0.036930486 -306.37243 0 1260300 -306.37243 -306.37243 -0.030061868 -0.033369622 -0.03799128 -0.018824702 -306.37243 0 1260400 -306.37243 -306.37243 -0.00043639078 0.00015280739 2.5280103e-05 -0.0014872598 -306.37243 0 1260500 -306.37243 -306.37243 -0.00028827798 -0.0010041845 0.00056595209 -0.0004266015 -306.37243 0 1260600 -306.37243 -306.37243 -0.00066053024 -0.00066747676 -0.00062961052 -0.00068450344 -306.37243 0 1260700 -306.37243 -306.37243 -2.3664893e-06 -4.2110069e-05 4.2960349e-05 -7.9497472e-06 -306.37243 0 1260800 -306.37243 -306.37243 3.7214025e-09 2.3729361e-08 -4.6676458e-09 -7.897508e-09 -306.37243 0 1260868 -306.37243 -306.37243 4.1932077e-08 3.0954944e-08 4.2626047e-08 5.2215239e-08 -306.37243 0 Loop time of 0.761799 on 1 procs for 900 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.369313889 -306.372431534 -306.372431534 Force two-norm initial, final = 0.438026 8.88237e-11 Force max component initial, final = 0.391525 6.18222e-11 Final line search alpha, max atom move = 1 6.18222e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65493 | 0.65493 | 0.65493 | 0.0 | 85.97 Neigh | 0.016147 | 0.016147 | 0.016147 | 0.0 | 2.12 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 2.89 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.10 Other | | 0.06776 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1260868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260868 -306.35024 -306.35024 112.73381 53.835099 -49.196248 333.56256 -306.35024 0 1260900 -306.35298 -306.35298 -12.019591 -2.2309021 14.250299 -48.07817 -306.35298 0 1261000 -306.35312 -306.35312 -6.5337113 -4.8636575 -7.4582548 -7.2792215 -306.35312 0 1261100 -306.35312 -306.35312 -0.018935844 0.46530186 -0.61593222 0.093822827 -306.35312 0 1261200 -306.35312 -306.35312 -0.0015866451 -0.0082361016 -0.0036317115 0.0071078777 -306.35312 0 1261300 -306.35312 -306.35312 -0.0024736956 -0.0025676675 -0.0024740382 -0.002379381 -306.35312 0 1261312 -306.35312 -306.35312 -3.726763e-06 4.9066826e-05 -5.1579787e-05 -8.667328e-06 -306.35312 0 Loop time of 0.399304 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.350239417 -306.353122548 -306.353122548 Force two-norm initial, final = 0.444622 1.80046e-07 Force max component initial, final = 0.395087 6.1116e-08 Final line search alpha, max atom move = 1 6.1116e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33295 | 0.33295 | 0.33295 | 0.0 | 83.38 Neigh | 0.018517 | 0.018517 | 0.018517 | 0.0 | 4.64 Comm | 0.011867 | 0.011867 | 0.011867 | 0.0 | 2.97 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.10 Other | | 0.03548 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261312 -306.36602 -306.36602 -148.24074 -61.409749 -65.250977 -318.06148 -306.36602 0 1261400 -306.3672 -306.3672 -6.741212 -5.0954987 -7.264072 -7.8640654 -306.3672 0 1261500 -306.36722 -306.36722 -0.18217733 -4.4874936 1.8513167 2.0896449 -306.36722 0 1261600 -306.36722 -306.36722 -0.45680284 -0.30199497 -0.30200319 -0.76641036 -306.36722 0 1261700 -306.36722 -306.36722 -0.04731313 -0.050199331 -0.067623288 -0.024116772 -306.36722 0 1261800 -306.36722 -306.36722 0.01718326 0.017652174 0.015876699 0.018020906 -306.36722 0 1261900 -306.36722 -306.36722 -0.0011478401 0.0036123645 -0.0002335996 -0.0068222851 -306.36722 0 1262000 -306.36722 -306.36722 0.0077562897 0.019450654 0.0027733089 0.0010449062 -306.36722 0 1262100 -306.36722 -306.36722 -3.365764e-07 -9.8840894e-06 5.9458023e-05 -5.0583663e-05 -306.36722 0 1262200 -306.36722 -306.36722 -8.2670244e-08 -1.3435105e-07 9.7693176e-09 -1.23429e-07 -306.36722 0 1262244 -306.36722 -306.36722 -2.0740087e-09 -4.7570937e-09 -4.0804674e-09 2.6155349e-09 -306.36722 0 Loop time of 0.829556 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.366015222 -306.36722199 -306.36722199 Force two-norm initial, final = 0.402267 9.29206e-12 Force max component initial, final = 0.37682 5.63411e-12 Final line search alpha, max atom move = 1 5.63411e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69886 | 0.69886 | 0.69886 | 0.0 | 84.25 Neigh | 0.031663 | 0.031663 | 0.031663 | 0.0 | 3.82 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 2.95 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.07358 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1262244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262244 -306.3462 -306.3462 122.31531 103.91647 -79.935067 342.96454 -306.3462 0 1262300 -306.34863 -306.34863 5.8030398 6.6617373 4.2950405 6.4523416 -306.34863 0 1262400 -306.34873 -306.34873 -0.16852537 0.27403852 -0.048705269 -0.73090936 -306.34873 0 1262500 -306.34873 -306.34873 -0.0071519232 -0.011580833 -0.018795966 0.0089210301 -306.34873 0 1262600 -306.34873 -306.34873 3.2300042e-05 -0.00010134438 -4.156178e-06 0.00020240068 -306.34873 0 1262661 -306.34873 -306.34873 1.3504243e-06 5.2602492e-06 -3.1325265e-06 1.9235504e-06 -306.34873 0 Loop time of 0.383949 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.346198693 -306.348732618 -306.348732618 Force two-norm initial, final = 0.46742 3.63212e-07 Force max component initial, final = 0.406215 7.33038e-08 Final line search alpha, max atom move = 1 7.33038e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31587 | 0.31587 | 0.31587 | 0.0 | 82.27 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 6.05 Comm | 0.011581 | 0.011581 | 0.011581 | 0.0 | 3.02 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.10 Other | | 0.03281 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1262661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262661 -306.33121 -306.33121 138.70601 150.04385 -76.711594 342.78577 -306.33121 0 1262700 -306.33322 -306.33322 -4.7839939 6.7950174 -16.482209 -4.6647903 -306.33322 0 1262800 -306.33336 -306.33336 2.0214556 0.35214812 2.5884364 3.1237824 -306.33336 0 1262900 -306.33337 -306.33337 0.46288586 0.6973464 0.021655962 0.66965523 -306.33337 0 1263000 -306.33337 -306.33337 0.49511596 0.65390692 0.11949805 0.71194291 -306.33337 0 1263100 -306.33337 -306.33337 0.29179831 0.32316351 0.36085807 0.19137335 -306.33337 0 1263200 -306.33337 -306.33337 0.0240928 0.021760433 0.10487842 -0.054360451 -306.33337 0 1263300 -306.33337 -306.33337 0.074338596 0.043674329 0.016260199 0.16308126 -306.33337 0 1263400 -306.33337 -306.33337 0.0055351651 0.0054279828 -0.0038314447 0.015008957 -306.33337 0 1263500 -306.33337 -306.33337 -0.0011595804 -0.0013748704 -0.00045473738 -0.0016491333 -306.33337 0 1263600 -306.33337 -306.33337 -0.00013964192 -0.0001352165 -0.00021291752 -7.0791742e-05 -306.33337 0 1263700 -306.33337 -306.33337 -4.8946698e-08 -1.2962044e-06 1.9295285e-07 9.564115e-07 -306.33337 0 1263800 -306.33337 -306.33337 3.4220056e-08 3.4194547e-08 3.9007081e-08 2.9458539e-08 -306.33337 0 1263822 -306.33337 -306.33337 5.0230429e-08 3.1856691e-08 6.389556e-08 5.4939034e-08 -306.33337 0 Loop time of 0.99459 on 1 procs for 1161 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.331211464 -306.33337036 -306.33337036 Force two-norm initial, final = 0.478196 1.10444e-10 Force max component initial, final = 0.406102 7.57337e-11 Final line search alpha, max atom move = 1 7.57337e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85934 | 0.85934 | 0.85934 | 0.0 | 86.40 Neigh | 0.015873 | 0.015873 | 0.015873 | 0.0 | 1.60 Comm | 0.029222 | 0.029222 | 0.029222 | 0.0 | 2.94 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.11 Other | | 0.08886 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 37 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 : 1263822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263822 -306.31968 -306.31968 152.42927 182.09532 -65.791938 340.98442 -306.31968 0 1263900 -306.32139 -306.32139 -2.3632055 -1.1948284 -3.0402169 -2.8545713 -306.32139 0 1264000 -306.32145 -306.32145 0.11062993 0.082613698 0.12232653 0.12694955 -306.32145 0 1264100 -306.32145 -306.32145 -0.19650135 -0.18062309 -0.37914889 -0.029732064 -306.32145 0 1264200 -306.32145 -306.32145 -0.30148643 -0.34968421 -0.25343226 -0.30134283 -306.32145 0 1264300 -306.32145 -306.32145 -0.032672952 -0.048151805 -0.030093497 -0.019773554 -306.32145 0 1264341 -306.32145 -306.32145 0.0019357035 0.001695522 0.0017976851 0.0023139035 -306.32145 0 Loop time of 0.468512 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.319679779 -306.321447483 -306.321447483 Force two-norm initial, final = 0.483469 4.57375e-06 Force max component initial, final = 0.404072 2.7419e-06 Final line search alpha, max atom move = 1 2.7419e-06 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40042 | 0.40042 | 0.40042 | 0.0 | 85.47 Neigh | 0.012281 | 0.012281 | 0.012281 | 0.0 | 2.62 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 2.84 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.11 Other | | 0.0419 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1264341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264341 -306.31205 -306.31205 159.64632 198.92024 -49.319909 329.33865 -306.31205 0 1264400 -306.31334 -306.31334 11.90149 8.7355805 14.893766 12.075123 -306.31334 0 1264500 -306.3134 -306.3134 0.030119077 -0.036914098 0.080805336 0.046465994 -306.3134 0 1264600 -306.3134 -306.3134 0.012193131 -0.038016215 0.041481274 0.033114334 -306.3134 0 1264649 -306.3134 -306.3134 0.027475803 0.020652276 0.027082946 0.034692188 -306.3134 0 Loop time of 0.295919 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312045358 -306.313398885 -306.313398885 Force two-norm initial, final = 0.472604 7.07492e-05 Force max component initial, final = 0.390378 4.11212e-05 Final line search alpha, max atom move = 1 4.11212e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23629 | 0.23629 | 0.23629 | 0.0 | 79.85 Neigh | 0.025671 | 0.025671 | 0.025671 | 0.0 | 8.67 Comm | 0.009192 | 0.009192 | 0.009192 | 0.0 | 3.11 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.09 Other | | 0.02443 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1264649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264649 -306.30797 -306.30797 146.89329 186.82611 -34.184186 288.03794 -306.30797 0 1264700 -306.30879 -306.30879 -3.1671005 -12.166021 -2.0823163 4.7470359 -306.30879 0 1264800 -306.30885 -306.30885 -0.014628505 0.014760714 0.02385577 -0.082501999 -306.30885 0 1264900 -306.30885 -306.30885 0.1759917 0.14878634 0.19916687 0.18002188 -306.30885 0 1265000 -306.30885 -306.30885 0.00053522215 0.0033711435 0.00039846067 -0.0021639378 -306.30885 0 1265100 -306.30885 -306.30885 7.9338349e-07 -2.2805398e-06 5.1965068e-06 -5.3581654e-07 -306.30885 0 1265200 -306.30885 -306.30885 -5.489617e-08 2.6409838e-07 -3.3765975e-07 -9.1127141e-08 -306.30885 0 1265261 -306.30885 -306.30885 -9.9233186e-09 -9.2579394e-09 -9.1543002e-09 -1.1357716e-08 -306.30885 0 Loop time of 0.54423 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307971497 -306.30884847 -306.30884847 Force two-norm initial, final = 0.417151 2.20043e-11 Force max component initial, final = 0.341518 1.34663e-11 Final line search alpha, max atom move = 1 1.34663e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45196 | 0.45196 | 0.45196 | 0.0 | 83.05 Neigh | 0.029074 | 0.029074 | 0.029074 | 0.0 | 5.34 Comm | 0.016549 | 0.016549 | 0.016549 | 0.0 | 3.04 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04603 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1265261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265261 -306.306 -306.306 112.70504 138.83646 -22.11543 221.39409 -306.306 0 1265300 -306.30638 -306.30638 6.6403084 5.9397393 7.0015789 6.9796071 -306.30638 0 1265400 -306.30643 -306.30643 0.85466852 1.3921568 0.89941428 0.27243447 -306.30643 0 1265500 -306.30643 -306.30643 0.77961738 0.42896452 1.2032158 0.70667183 -306.30643 0 1265600 -306.30643 -306.30643 0.93247169 0.77706698 0.9417851 1.078563 -306.30643 0 1265700 -306.30643 -306.30643 0.010713959 0.033557319 -0.018321159 0.016905717 -306.30643 0 1265800 -306.30643 -306.30643 2.6946764e-05 -7.8822406e-05 9.8945114e-05 6.0717583e-05 -306.30643 0 1265900 -306.30643 -306.30643 2.6078803e-06 2.2774174e-06 2.9048521e-06 2.6413713e-06 -306.30643 0 1266000 -306.30643 -306.30643 -7.7478025e-09 2.466603e-08 -3.4501605e-08 -1.3407832e-08 -306.30643 0 1266050 -306.30643 -306.30643 9.9044375e-10 8.1222861e-10 1.943761e-09 2.1534167e-10 -306.30643 0 Loop time of 0.714866 on 1 procs for 789 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305998261 -306.306431825 -306.306431825 Force two-norm initial, final = 0.315314 4.76713e-12 Force max component initial, final = 0.262565 2.30598e-12 Final line search alpha, max atom move = 1 2.30598e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61196 | 0.61196 | 0.61196 | 0.0 | 85.60 Neigh | 0.02006 | 0.02006 | 0.02006 | 0.0 | 2.81 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 2.89 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.0613 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1266050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266050 -306.30477 -306.30477 69.143908 71.586495 -9.3311786 145.17641 -306.30477 0 1266100 -306.3049 -306.3049 -10.122756 -18.936074 4.3379246 -15.770119 -306.3049 0 1266200 -306.30491 -306.30491 -0.92535464 -0.50065345 -1.1210184 -1.1543921 -306.30491 0 1266300 -306.30491 -306.30491 -0.94725544 -1.0487124 -1.0652929 -0.72776107 -306.30491 0 1266400 -306.30491 -306.30491 -0.73177144 -0.5922518 -0.84686686 -0.75619565 -306.30491 0 1266500 -306.30491 -306.30491 0.012827065 -0.061705135 0.089942461 0.01024387 -306.30491 0 1266567 -306.30491 -306.30491 0.018105934 0.022396114 -0.00016422127 0.032085909 -306.30491 0 Loop time of 0.481924 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304771419 -306.304911431 -306.304911431 Force two-norm initial, final = 0.193756 4.98444e-05 Force max component initial, final = 0.172206 3.80586e-05 Final line search alpha, max atom move = 1 3.80586e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41133 | 0.41133 | 0.41133 | 0.0 | 85.35 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 2.80 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 2.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.04236 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1266567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266567 -306.30379 -306.30379 20.782489 -2.7461549 3.7518665 61.341755 -306.30379 0 1266600 -306.30381 -306.30381 -19.837952 -15.168175 -22.89974 -21.44594 -306.30381 0 1266700 -306.30382 -306.30382 -0.13363757 0.21038587 0.1482257 -0.75952428 -306.30382 0 1266800 -306.30382 -306.30382 0.034374711 -0.06415181 0.034391692 0.13288425 -306.30382 0 1266900 -306.30382 -306.30382 0.0020125579 -0.00039494234 0.0027336535 0.0036989625 -306.30382 0 1267000 -306.30382 -306.30382 8.6031985e-07 2.416484e-05 -1.8048453e-05 -3.5354276e-06 -306.30382 0 1267100 -306.30382 -306.30382 6.9538707e-08 4.6038958e-08 -9.4894915e-09 1.7206666e-07 -306.30382 0 1267106 -306.30382 -306.30382 3.9998297e-08 1.9295858e-08 1.8463597e-08 8.2235435e-08 -306.30382 0 Loop time of 0.480342 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 = -306.303786049 -306.30381736 -306.30381736 Force two-norm initial, final = 0.0748865 1.65957e-10 Force max component initial, final = 0.0727707 9.75528e-11 Final line search alpha, max atom move = 1 9.75528e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41716 | 0.41716 | 0.41716 | 0.0 | 86.85 Neigh | 0.0079277 | 0.0079277 | 0.0079277 | 0.0 | 1.65 Comm | 0.013194 | 0.013194 | 0.013194 | 0.0 | 2.75 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.10 Other | | 0.04147 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 22 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 : 1267106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267106 -306.30346 -306.30346 -26.746709 -70.484251 16.8776 -26.633476 -306.30346 0 1267200 -306.30359 -306.30359 1.2170219 1.1525869 1.4627911 1.0356877 -306.30359 0 1267300 -306.30359 -306.30359 -0.50888719 -0.55464623 -0.39977621 -0.57223912 -306.30359 0 1267400 -306.30359 -306.30359 -0.015406756 -0.0078845715 -0.011879885 -0.026455811 -306.30359 0 1267500 -306.30359 -306.30359 0.0081870587 -0.0009972864 0.019533147 0.006025316 -306.30359 0 1267600 -306.30359 -306.30359 7.4900535e-05 -0.00016619101 0.0005199835 -0.00012909089 -306.30359 0 1267700 -306.30359 -306.30359 1.9982967e-05 1.7406567e-05 2.2353318e-05 2.0189016e-05 -306.30359 0 1267800 -306.30359 -306.30359 1.161699e-07 1.1383944e-07 1.2104598e-07 1.1362429e-07 -306.30359 0 1267883 -306.30359 -306.30359 1.3390561e-08 1.1511829e-08 1.2251866e-08 1.6407988e-08 -306.30359 0 Loop time of 0.671394 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.303455431 -306.303585826 -306.303585826 Force two-norm initial, final = 0.100584 2.92214e-11 Force max component initial, final = 0.083619 1.94646e-11 Final line search alpha, max atom move = 1 1.94646e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59316 | 0.59316 | 0.59316 | 0.0 | 88.35 Neigh | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.11 Comm | 0.018083 | 0.018083 | 0.018083 | 0.0 | 2.69 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.11 Other | | 0.05859 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1267883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267883 -306.30493 -306.30493 -67.673297 -121.91362 30.295366 -111.40164 -306.30493 0 1267900 -306.30532 -306.30532 -2.2557024 0.22601385 -6.848129 -0.14499214 -306.30532 0 1268000 -306.30536 -306.30536 2.0364985 0.66360087 2.2776403 3.1682543 -306.30536 0 1268100 -306.30536 -306.30536 1.6918179 2.74882 1.8042896 0.52234406 -306.30536 0 1268200 -306.30536 -306.30536 0.98113071 0.49168286 0.52725671 1.9244526 -306.30536 0 1268300 -306.30536 -306.30536 1.1291616 1.5985672 1.9123879 -0.1234705 -306.30536 0 1268400 -306.30536 -306.30536 0.055044376 0.16185006 0.0022232148 0.0010598549 -306.30536 0 1268500 -306.30536 -306.30536 0.052112651 0.057105747 0.024441493 0.074790714 -306.30536 0 1268600 -306.30536 -306.30536 -0.00021229649 0.012115405 0.0064428391 -0.019195133 -306.30536 0 1268700 -306.30536 -306.30536 -5.7098975e-06 1.9640153e-05 1.1132443e-06 -3.7883089e-05 -306.30536 0 1268800 -306.30536 -306.30536 -3.6762913e-06 -9.3794596e-06 -1.7079632e-06 5.8548868e-08 -306.30536 0 1268864 -306.30536 -306.30536 3.5612198e-07 4.644493e-07 3.1039815e-07 2.9351848e-07 -306.30536 0 Loop time of 0.829637 on 1 procs for 981 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304932453 -306.305364459 -306.305364459 Force two-norm initial, final = 0.210485 1.07418e-09 Force max component initial, final = 0.144624 5.50975e-10 Final line search alpha, max atom move = 1 5.50975e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72856 | 0.72856 | 0.72856 | 0.0 | 87.82 Neigh | 0.0057647 | 0.0057647 | 0.0057647 | 0.0 | 0.69 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 2.78 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.07119 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1268864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268864 -306.30949 -306.30949 -98.782277 -153.84613 46.507428 -189.00813 -306.30949 0 1268900 -306.31032 -306.31032 -27.031465 -36.831544 5.2005466 -49.463399 -306.31032 0 1269000 -306.31039 -306.31039 0.25717491 0.057796904 0.35379599 0.35993183 -306.31039 0 1269100 -306.31039 -306.31039 -0.0056515828 0.047956214 -0.041110203 -0.02380076 -306.31039 0 1269200 -306.31039 -306.31039 -0.017745787 -0.016914704 -0.016568955 -0.019753703 -306.31039 0 1269300 -306.31039 -306.31039 -5.1749807e-05 0.00020997719 -0.0015015404 0.0011363138 -306.31039 0 1269361 -306.31039 -306.31039 0.00092413344 0.0013435201 0.0010270063 0.00040187395 -306.31039 0 Loop time of 0.434512 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.309486477 -306.310386417 -306.310386417 Force two-norm initial, final = 0.308638 2.09845e-06 Force max component initial, final = 0.224186 1.59354e-06 Final line search alpha, max atom move = 1 1.59354e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36585 | 0.36585 | 0.36585 | 0.0 | 84.20 Neigh | 0.018757 | 0.018757 | 0.018757 | 0.0 | 4.32 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 3.00 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.10 Other | | 0.03638 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1269361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269361 -306.31793 -306.31793 -122.3963 -166.91768 62.325713 -262.59692 -306.31793 0 1269400 -306.31932 -306.31932 5.729284 6.2944028 -1.6861777 12.579627 -306.31932 0 1269500 -306.31942 -306.31942 -2.2320463 -1.7926149 -3.6725293 -1.2309948 -306.31942 0 1269600 -306.31943 -306.31943 -2.6701277 -3.1149017 -2.0699848 -2.8254967 -306.31943 0 1269700 -306.31943 -306.31943 -0.77370798 -0.84260805 -1.0664987 -0.41201721 -306.31943 0 1269800 -306.31943 -306.31943 0.29545589 0.41481895 -0.085085594 0.55663432 -306.31943 0 1269900 -306.31943 -306.31943 0.18289632 0.46443007 -0.17497285 0.25923174 -306.31943 0 1270000 -306.31943 -306.31943 0.037275467 0.11111858 -0.063035477 0.063743299 -306.31943 0 1270100 -306.31943 -306.31943 -0.00028379827 0.0012282937 3.2654817e-05 -0.0021123434 -306.31943 0 1270116 -306.31943 -306.31943 -0.016208296 -0.017359161 -0.014571182 -0.016694545 -306.31943 0 Loop time of 0.682551 on 1 procs for 755 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.317926467 -306.319434124 -306.319434124 Force two-norm initial, final = 0.393803 3.34744e-05 Force max component initial, final = 0.311408 2.05844e-05 Final line search alpha, max atom move = 1 2.05844e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56679 | 0.56679 | 0.56679 | 0.0 | 83.04 Neigh | 0.037419 | 0.037419 | 0.037419 | 0.0 | 5.48 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 3.01 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.10 Other | | 0.05703 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1270116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270116 -306.3311 -306.3311 -139.25973 -155.44549 71.256047 -333.58976 -306.3311 0 1270200 -306.3333 -306.3333 1.1255907 0.36592895 1.4579078 1.5529353 -306.3333 0 1270300 -306.33333 -306.33333 0.45000462 0.55382728 0.36745476 0.42873182 -306.33333 0 1270400 -306.33333 -306.33333 0.23438536 -0.039769892 -0.39979656 1.1427225 -306.33333 0 1270500 -306.33333 -306.33333 0.010662516 0.0096766418 0.010688072 0.011622834 -306.33333 0 1270600 -306.33333 -306.33333 -1.4733019e-05 -8.1381338e-06 -1.1435092e-05 -2.4625832e-05 -306.33333 0 1270654 -306.33333 -306.33333 -1.1988822e-06 6.8419815e-06 -8.3999652e-06 -2.0386628e-06 -306.33333 0 Loop time of 0.503913 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.331102933 -306.33333099 -306.33333099 Force two-norm initial, final = 0.464931 1.33087e-08 Force max component initial, final = 0.395496 9.95332e-09 Final line search alpha, max atom move = 1 9.95332e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42227 | 0.42227 | 0.42227 | 0.0 | 83.80 Neigh | 0.021866 | 0.021866 | 0.021866 | 0.0 | 4.34 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 3.03 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.10 Other | | 0.04393 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1270654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270654 -306.35023 -306.35023 -152.09634 -122.77489 68.284317 -401.79844 -306.35023 0 1270700 -306.35307 -306.35307 -14.036351 -46.654653 23.972948 -19.427348 -306.35307 0 1270800 -306.35325 -306.35325 -3.8277151 -12.860504 3.4043982 -2.0270399 -306.35325 0 1270900 -306.35326 -306.35326 0.65868804 0.72939734 0.24327479 1.003392 -306.35326 0 1271000 -306.35326 -306.35326 -0.15554997 -0.18556198 0.26614388 -0.54723181 -306.35326 0 1271100 -306.35326 -306.35326 0.0035348166 0.0044154953 0.0002808426 0.005908112 -306.35326 0 1271200 -306.35326 -306.35326 -0.0050903162 -0.0034232386 -0.0081944144 -0.0036532956 -306.35326 0 1271300 -306.35326 -306.35326 -4.8070199e-06 -5.2027082e-05 9.1002722e-05 -5.3396699e-05 -306.35326 0 1271400 -306.35326 -306.35326 -4.0087686e-08 2.0722845e-08 -9.0762291e-09 -1.3190967e-07 -306.35326 0 1271500 -306.35326 -306.35326 -1.8985738e-09 2.1318161e-09 -2.7272779e-09 -5.1002596e-09 -306.35326 0 1271532 -306.35326 -306.35326 -1.6704422e-08 -2.3701182e-08 -6.6864179e-09 -1.9725665e-08 -306.35326 0 Loop time of 0.73709 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.350234313 -306.353259805 -306.353259805 Force two-norm initial, final = 0.527565 3.95642e-11 Force max component initial, final = 0.476219 2.80842e-11 Final line search alpha, max atom move = 1 2.80842e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63 | 0.63 | 0.63 | 0.0 | 85.47 Neigh | 0.023446 | 0.023446 | 0.023446 | 0.0 | 3.18 Comm | 0.02096 | 0.02096 | 0.02096 | 0.0 | 2.84 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.10 Other | | 0.06178 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1271532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271532 -306.37662 -306.37662 -164.29272 -80.289088 51.158508 -463.74757 -306.37662 0 1271600 -306.38025 -306.38025 -1.0293356 -9.8513241 -4.3453005 11.108618 -306.38025 0 1271700 -306.38042 -306.38042 -1.4936557 -1.3994382 -0.0074763143 -3.0740527 -306.38042 0 1271800 -306.38042 -306.38042 -0.25695352 -0.79790561 0.12121556 -0.094170498 -306.38042 0 1271900 -306.38042 -306.38042 -0.12233516 0.071679996 -0.29949524 -0.13919022 -306.38042 0 1272000 -306.38042 -306.38042 -0.16942094 -0.17856924 -0.14427149 -0.18542209 -306.38042 0 1272100 -306.38042 -306.38042 -0.04763366 -0.078021926 -0.032178024 -0.032701031 -306.38042 0 1272200 -306.38042 -306.38042 -0.028509706 -0.021327022 -0.046759012 -0.017443084 -306.38042 0 1272224 -306.38042 -306.38042 -0.051235836 -0.046799202 -0.064122265 -0.04278604 -306.38042 0 Loop time of 0.595688 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.376620028 -306.380424515 -306.380424515 Force two-norm initial, final = 0.585701 0.000132455 Force max component initial, final = 0.549455 7.59256e-05 Final line search alpha, max atom move = 1 7.59256e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50109 | 0.50109 | 0.50109 | 0.0 | 84.12 Neigh | 0.025826 | 0.025826 | 0.025826 | 0.0 | 4.34 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 2.94 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.11 Other | | 0.05053 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1272224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272224 -306.41077 -306.41077 -180.81908 -52.214903 22.283625 -512.52597 -306.41077 0 1272300 -306.415 -306.415 -28.174886 -20.498572 -14.455295 -49.570792 -306.415 0 1272400 -306.41514 -306.41514 0.90978013 1.7302103 -0.14387708 1.1430072 -306.41514 0 1272500 -306.41514 -306.41514 0.1682464 0.5862349 -0.3025494 0.22105371 -306.41514 0 1272600 -306.41514 -306.41514 0.25683595 0.22399068 0.27970048 0.26681668 -306.41514 0 1272700 -306.41514 -306.41514 0.006104888 0.00012606337 0.01122931 0.0069592912 -306.41514 0 1272800 -306.41514 -306.41514 5.9730895e-05 0.00010537477 -2.0172001e-05 9.3989915e-05 -306.41514 0 1272900 -306.41514 -306.41514 6.800221e-08 9.9503919e-08 -6.4573376e-07 7.5023647e-07 -306.41514 0 1272910 -306.41514 -306.41514 5.3712376e-06 4.6751196e-06 6.5655464e-06 4.8730467e-06 -306.41514 0 Loop time of 0.607994 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 = -306.410767707 -306.415144415 -306.415144415 Force two-norm initial, final = 0.636068 1.11728e-08 Force max component initial, final = 0.607021 7.77123e-09 Final line search alpha, max atom move = 1 7.77123e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50076 | 0.50076 | 0.50076 | 0.0 | 82.36 Neigh | 0.038639 | 0.038639 | 0.038639 | 0.0 | 6.36 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 3.00 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.10 Other | | 0.04961 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1272910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272910 -306.45125 -306.45125 -196.43456 -45.604911 -11.3256 -532.37318 -306.45125 0 1273000 -306.45538 -306.45538 14.813365 37.332024 10.188724 -3.0806533 -306.45538 0 1273100 -306.45566 -306.45566 -4.025798 -4.0993667 -3.9962088 -3.9818185 -306.45566 0 1273200 -306.45566 -306.45566 0.97433397 0.97487949 1.1699652 0.77815719 -306.45566 0 1273300 -306.45566 -306.45566 0.05849093 0.072921919 0.041770296 0.060780574 -306.45566 0 1273338 -306.45566 -306.45566 0.0067304628 -0.031282346 0.019560536 0.031913198 -306.45566 0 Loop time of 0.423766 on 1 procs for 428 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.451254329 -306.455663773 -306.455663773 Force two-norm initial, final = 0.657157 8.51449e-05 Force max component initial, final = 0.630274 3.77932e-05 Final line search alpha, max atom move = 1 3.77932e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32667 | 0.32667 | 0.32667 | 0.0 | 77.09 Neigh | 0.049527 | 0.049527 | 0.049527 | 0.0 | 11.69 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.32 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.09 Other | | 0.033 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273338 -306.49403 -306.49403 -194.40787 -42.892857 -41.464682 -498.86606 -306.49403 0 1273400 -306.4975 -306.4975 24.529366 22.275257 24.184844 27.127996 -306.4975 0 1273500 -306.4976 -306.4976 2.1502002 5.2403689 0.51832845 0.69190334 -306.4976 0 1273600 -306.4976 -306.4976 1.3828894 1.0179344 0.071314873 3.0594189 -306.4976 0 1273700 -306.4976 -306.4976 -0.31411386 -0.89851007 0.10381407 -0.1476456 -306.4976 0 1273800 -306.4976 -306.4976 0.017488063 0.12894468 -0.27990811 0.20342762 -306.4976 0 1273900 -306.4976 -306.4976 -0.2088365 -0.21041019 -0.019158747 -0.39694056 -306.4976 0 1274000 -306.4976 -306.4976 -0.25471031 -0.22062634 -0.30401494 -0.23948965 -306.4976 0 1274100 -306.49761 -306.49761 0.022187277 -0.061869536 0.077912749 0.050518619 -306.49761 0 1274196 -306.49761 -306.49761 0.0023732139 -8.7466787e-06 0.0032155928 0.0039127957 -306.49761 0 Loop time of 0.783676 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 = -306.494027475 -306.49760502 -306.49760502 Force two-norm initial, final = 0.616135 6.00007e-06 Force max component initial, final = 0.590366 4.63171e-06 Final line search alpha, max atom move = 1 4.63171e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65323 | 0.65323 | 0.65323 | 0.0 | 83.35 Neigh | 0.039433 | 0.039433 | 0.039433 | 0.0 | 5.03 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.01 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.10 Other | | 0.06651 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1274196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274196 -306.53251 -306.53251 -170.93176 -43.524798 -64.378115 -404.89238 -306.53251 0 1274200 -306.53298 -306.53298 -355.26079 -525.38396 -508.81538 -31.583041 -306.53298 0 1274300 -306.53461 -306.53461 -3.2268703 -6.370333 0.38532301 -3.6956009 -306.53461 0 1274400 -306.53465 -306.53465 -0.46974289 0.11768032 -0.52708559 -0.9998234 -306.53465 0 1274500 -306.53465 -306.53465 -1.4260958 -1.7341966 -1.680744 -0.86334687 -306.53465 0 1274600 -306.53466 -306.53466 -0.045047234 0.0065991338 0.14967714 -0.29141797 -306.53466 0 1274700 -306.53466 -306.53466 0.11892489 0.12471274 0.10424326 0.12781866 -306.53466 0 1274800 -306.53466 -306.53466 0.00012336527 0.00056851704 0.00063427389 -0.0008326951 -306.53466 0 1274900 -306.53466 -306.53466 3.1493065e-07 -4.8648205e-05 7.6304792e-06 4.1962518e-05 -306.53466 0 1274987 -306.53466 -306.53466 -1.1717423e-07 -8.3189947e-08 -8.3161372e-08 -1.8517136e-07 -306.53466 0 Loop time of 0.712901 on 1 procs for 791 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 = -306.532508549 -306.53465594 -306.53465594 Force two-norm initial, final = 0.504012 4.17651e-10 Force max component initial, final = 0.478983 2.19098e-10 Final line search alpha, max atom move = 1 2.19098e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59247 | 0.59247 | 0.59247 | 0.0 | 83.11 Neigh | 0.040069 | 0.040069 | 0.040069 | 0.0 | 5.62 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 2.90 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.05886 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1274987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274987 -306.55979 -306.55979 -133.38795 -50.459906 -82.756998 -266.94694 -306.55979 0 1275000 -306.56038 -306.56038 -9.625015 -2.30898 -6.0035125 -20.562553 -306.56038 0 1275100 -306.56058 -306.56058 -5.2037662 -6.0090252 -5.817343 -3.7849303 -306.56058 0 1275200 -306.56059 -306.56059 -1.1142898 -0.78510202 1.0841532 -3.6419206 -306.56059 0 1275300 -306.56059 -306.56059 -0.1165648 -0.031098357 -0.029619259 -0.28897678 -306.56059 0 1275400 -306.56059 -306.56059 0.021024493 0.32425333 0.048430327 -0.30961018 -306.56059 0 1275500 -306.56059 -306.56059 0.00061674557 0.00095747453 -0.0038412224 0.0047339846 -306.56059 0 1275600 -306.56059 -306.56059 8.4248229e-05 9.3779087e-05 -0.00011456285 0.00027352845 -306.56059 0 1275700 -306.56059 -306.56059 9.1394179e-06 9.1771285e-06 9.104907e-06 9.1362184e-06 -306.56059 0 1275757 -306.56059 -306.56059 -1.5321284e-09 -5.5045811e-08 -1.1765267e-07 1.681021e-07 -306.56059 0 Loop time of 0.696133 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.55978551 -306.560592763 -306.560592763 Force two-norm initial, final = 0.344641 3.26962e-10 Force max component initial, final = 0.315706 1.98822e-10 Final line search alpha, max atom move = 1 1.98822e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58497 | 0.58497 | 0.58497 | 0.0 | 84.03 Neigh | 0.030032 | 0.030032 | 0.030032 | 0.0 | 4.31 Comm | 0.020802 | 0.020802 | 0.020802 | 0.0 | 2.99 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.05946 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1275757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275757 -306.57133 -306.57133 -89.064427 -60.844072 -98.200894 -108.14831 -306.57133 0 1275800 -306.57143 -306.57143 -0.22827353 -1.1034678 0.5882572 -0.16961002 -306.57143 0 1275900 -306.57144 -306.57144 -0.4533157 -0.30673726 0.27590555 -1.3291154 -306.57144 0 1276000 -306.57144 -306.57144 0.108776 0.16361745 0.095492327 0.067218219 -306.57144 0 1276100 -306.57144 -306.57144 0.0022363798 -0.0086522598 0.0003337144 0.015027685 -306.57144 0 1276200 -306.57144 -306.57144 -0.0001060844 -0.00027026242 0.00010911931 -0.00015711008 -306.57144 0 1276300 -306.57144 -306.57144 2.0271736e-07 1.6442412e-07 1.5568923e-07 2.8803873e-07 -306.57144 0 1276304 -306.57144 -306.57144 1.7770359e-08 -1.4788743e-07 -3.6695057e-08 2.3789356e-07 -306.57144 0 Loop time of 0.45782 on 1 procs for 547 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.571334756 -306.57143696 -306.57143696 Force two-norm initial, final = 0.188644 3.72239e-10 Force max component initial, final = 0.127877 2.81276e-10 Final line search alpha, max atom move = 1 2.81276e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39523 | 0.39523 | 0.39523 | 0.0 | 86.33 Neigh | 0.010069 | 0.010069 | 0.010069 | 0.0 | 2.20 Comm | 0.012907 | 0.012907 | 0.012907 | 0.0 | 2.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.10 Other | | 0.03906 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1276304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276304 -306.56641 -306.56641 -43.03932 -67.088262 -110.35134 48.321641 -306.56641 0 1276400 -306.56658 -306.56658 -1.3651367 0.19595524 -3.1466857 -1.1446796 -306.56658 0 1276500 -306.56658 -306.56658 -1.1412316 -1.8678655 -1.9863163 0.43048693 -306.56658 0 1276600 -306.56658 -306.56658 -0.86489304 0.065530843 -1.2399781 -1.4202319 -306.56658 0 1276700 -306.56658 -306.56658 0.35230427 0.4171006 0.30334071 0.33647149 -306.56658 0 1276800 -306.56658 -306.56658 -0.008117221 -0.0013927014 -0.010000101 -0.01295886 -306.56658 0 1276900 -306.56658 -306.56658 -5.1319384e-06 1.230069e-05 -4.7261503e-05 1.9564998e-05 -306.56658 0 1277000 -306.56658 -306.56658 7.3706337e-06 6.2226296e-06 2.1981171e-06 1.3691155e-05 -306.56658 0 1277041 -306.56658 -306.56658 4.1650998e-07 4.5697493e-07 3.6512088e-07 4.2743412e-07 -306.56658 0 Loop time of 0.648206 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.566406877 -306.566580012 -306.566580012 Force two-norm initial, final = 0.169863 1.01248e-09 Force max component initial, final = 0.130467 5.40277e-10 Final line search alpha, max atom move = 1 5.40277e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56302 | 0.56302 | 0.56302 | 0.0 | 86.86 Neigh | 0.0090742 | 0.0090742 | 0.0090742 | 0.0 | 1.40 Comm | 0.018086 | 0.018086 | 0.018086 | 0.0 | 2.79 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.11 Other | | 0.0572 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1277041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277041 -306.54778 -306.54778 4.071959 -55.979117 -117.16955 185.36454 -306.54778 0 1277100 -306.54855 -306.54855 10.057347 28.676262 -9.5237206 11.019501 -306.54855 0 1277200 -306.54857 -306.54857 -0.35684891 -0.41094465 -0.39206238 -0.26753969 -306.54857 0 1277300 -306.54857 -306.54857 -0.028476778 -0.035538941 -0.0075702033 -0.04232119 -306.54857 0 1277400 -306.54857 -306.54857 0.00019475012 0.014000959 0.03449611 -0.047912818 -306.54857 0 1277500 -306.54857 -306.54857 2.7200232e-05 2.7485909e-05 -1.8777117e-05 7.2891905e-05 -306.54857 0 1277600 -306.54857 -306.54857 -2.1605038e-06 -2.6598156e-06 -2.1312387e-06 -1.6904571e-06 -306.54857 0 1277645 -306.54857 -306.54857 -2.6154407e-07 -4.3908463e-07 -3.2723495e-07 -1.8312644e-08 -306.54857 0 Loop time of 0.522317 on 1 procs for 604 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.547784499 -306.548572752 -306.548572752 Force two-norm initial, final = 0.284608 8.67601e-10 Force max component initial, final = 0.219143 5.19149e-10 Final line search alpha, max atom move = 1 5.19149e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45214 | 0.45214 | 0.45214 | 0.0 | 86.56 Neigh | 0.0090446 | 0.0090446 | 0.0090446 | 0.0 | 1.73 Comm | 0.014668 | 0.014668 | 0.014668 | 0.0 | 2.81 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.04577 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1277645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277645 -306.52013 -306.52013 63.155433 3.6204155 -115.43921 301.2851 -306.52013 0 1277700 -306.5217 -306.5217 -1.0037153 0.54154432 -1.2172552 -2.3354349 -306.5217 0 1277800 -306.52174 -306.52174 2.3851408 1.8660709 1.6248459 3.6645056 -306.52174 0 1277900 -306.52174 -306.52174 -0.01305204 -0.019380959 -0.028015594 0.0082404338 -306.52174 0 1278000 -306.52174 -306.52174 0.002011802 0.0024554099 0.0014461931 0.0021338031 -306.52174 0 1278100 -306.52174 -306.52174 1.7365951e-06 3.696815e-06 5.7747773e-06 -4.2618071e-06 -306.52174 0 1278200 -306.52174 -306.52174 -2.8407817e-08 1.3139102e-07 4.9864087e-07 -7.1525534e-07 -306.52174 0 1278280 -306.52174 -306.52174 -1.6948488e-09 -4.5864946e-09 6.0094641e-12 -5.0406141e-10 -306.52174 0 Loop time of 0.55181 on 1 procs for 635 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 = -306.520127951 -306.52173756 -306.52173756 Force two-norm initial, final = 0.404916 6.58961e-12 Force max component initial, final = 0.356195 5.42311e-12 Final line search alpha, max atom move = 1 5.42311e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46954 | 0.46954 | 0.46954 | 0.0 | 85.09 Neigh | 0.018983 | 0.018983 | 0.018983 | 0.0 | 3.44 Comm | 0.015691 | 0.015691 | 0.015691 | 0.0 | 2.84 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.10 Other | | 0.04694 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1278280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278280 -306.48825 -306.48825 125.43846 94.554145 -104.74195 386.50319 -306.48825 0 1278300 -306.49029 -306.49029 13.565305 104.38126 -129.66841 65.983061 -306.49029 0 1278400 -306.49053 -306.49053 3.8527636 2.2391729 4.8911422 4.4279758 -306.49053 0 1278500 -306.49055 -306.49055 -0.0028859576 -0.28469568 -0.4742393 0.7502771 -306.49055 0 1278600 -306.49055 -306.49055 0.044101557 -0.016070689 -0.059516077 0.20789144 -306.49055 0 1278700 -306.49055 -306.49055 0.0001324924 7.021616e-06 0.00029729674 9.3158834e-05 -306.49055 0 1278800 -306.49055 -306.49055 -1.2466745e-05 -1.0908189e-05 9.7919722e-06 -3.6284019e-05 -306.49055 0 1278900 -306.49055 -306.49055 4.6462415e-08 3.1883458e-07 -8.8416465e-09 -1.7060569e-07 -306.49055 0 1278959 -306.49055 -306.49055 6.3035918e-09 -1.2600002e-09 1.437046e-08 5.8003158e-09 -306.49055 0 Loop time of 0.628831 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.488251364 -306.490546147 -306.490546147 Force two-norm initial, final = 0.511994 1.90168e-11 Force max component initial, final = 0.456991 1.69991e-11 Final line search alpha, max atom move = 1 1.69991e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52791 | 0.52791 | 0.52791 | 0.0 | 83.95 Neigh | 0.026636 | 0.026636 | 0.026636 | 0.0 | 4.24 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 3.02 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.05455 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278959 -306.45624 -306.45624 172.39151 177.65464 -87.805389 427.32529 -306.45624 0 1279000 -306.45869 -306.45869 -69.511223 -91.733992 -48.348432 -68.451246 -306.45869 0 1279100 -306.45881 -306.45881 2.4063294 3.6199659 1.9222196 1.6768027 -306.45881 0 1279200 -306.45881 -306.45881 0.62665517 1.036255 0.87056421 -0.02685375 -306.45881 0 1279300 -306.45881 -306.45881 0.4848856 1.0065453 0.59188185 -0.14377029 -306.45881 0 1279400 -306.45881 -306.45881 0.25589859 0.21141087 0.26520004 0.29108486 -306.45881 0 1279500 -306.45881 -306.45881 -0.0084854161 0.015014489 -0.049647466 0.009176728 -306.45881 0 1279600 -306.45881 -306.45881 -0.0034491357 -0.043004562 0.092778165 -0.060121011 -306.45881 0 1279700 -306.45881 -306.45881 0.090001712 0.14498127 0.095320597 0.029703265 -306.45881 0 1279800 -306.45881 -306.45881 -0.00024252712 7.3359392e-06 -0.00020783305 -0.00052708425 -306.45881 0 1279900 -306.45881 -306.45881 -6.9771285e-07 -1.4019932e-06 -1.7849391e-06 1.0937937e-06 -306.45881 0 1280000 -306.45881 -306.45881 4.888974e-06 4.2466806e-06 5.4269029e-06 4.9933386e-06 -306.45881 0 1280100 -306.45881 -306.45881 4.499301e-09 1.2882276e-08 -9.9650982e-09 1.0580725e-08 -306.45881 0 1280200 -306.45881 -306.45881 1.0979237e-10 2.5545548e-09 -8.7420922e-10 -1.3509685e-09 -306.45881 0 1280240 -306.45881 -306.45881 8.705527e-10 -2.9979156e-10 1.2141365e-09 1.6973132e-09 -306.45881 0 Loop time of 1.10924 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.456237348 -306.458814034 -306.458814034 Force two-norm initial, final = 0.581389 3.05072e-12 Force max component initial, final = 0.505351 2.00693e-12 Final line search alpha, max atom move = 1 2.00693e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95278 | 0.95278 | 0.95278 | 0.0 | 85.89 Neigh | 0.028546 | 0.028546 | 0.028546 | 0.0 | 2.57 Comm | 0.030705 | 0.030705 | 0.030705 | 0.0 | 2.77 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.10 Other | | 0.09587 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 72 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 : 1280240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280240 -306.42682 -306.42682 206.48815 249.42347 -66.244674 436.28565 -306.42682 0 1280300 -306.42926 -306.42926 -2.0412824 -6.1570001 7.6183338 -7.5851809 -306.42926 0 1280400 -306.42931 -306.42931 3.0878851 1.1410962 -0.96078895 9.0833481 -306.42931 0 1280500 -306.42931 -306.42931 1.6134127 1.7781798 -0.070696323 3.1327546 -306.42931 0 1280600 -306.42932 -306.42932 -0.013023846 -0.72551004 0.46074208 0.22569642 -306.42932 0 1280700 -306.42932 -306.42932 -0.12220453 -0.1072886 -0.11436156 -0.14496343 -306.42932 0 1280800 -306.42932 -306.42932 -0.05546382 0.0096945159 -0.053544402 -0.12254157 -306.42932 0 1280900 -306.42932 -306.42932 -0.023485974 -0.033575712 -0.01267834 -0.02420387 -306.42932 0 1281000 -306.42932 -306.42932 -0.00098753397 -0.0029930274 0.00018836327 -0.00015793777 -306.42932 0 1281100 -306.42932 -306.42932 -0.00075321364 -0.00075893553 -0.00020585982 -0.0012948456 -306.42932 0 1281200 -306.42932 -306.42932 5.9709399e-07 -4.303708e-07 4.4387117e-06 -2.2170589e-06 -306.42932 0 1281300 -306.42932 -306.42932 -5.1541059e-08 -7.3145719e-08 -1.3813105e-07 5.6653594e-08 -306.42932 0 1281400 -306.42932 -306.42932 -1.8752451e-08 6.9036615e-09 -2.56653e-08 -3.7495715e-08 -306.42932 0 1281466 -306.42932 -306.42932 -1.0259807e-08 -4.0809048e-09 -2.4228777e-09 -2.4275639e-08 -306.42932 0 Loop time of 1.05931 on 1 procs for 1226 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.4268152 -306.42931755 -306.42931755 Force two-norm initial, final = 0.62052 3.15012e-11 Force max component initial, final = 0.516076 2.87133e-11 Final line search alpha, max atom move = 1 2.87133e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88962 | 0.88962 | 0.88962 | 0.0 | 83.98 Neigh | 0.048661 | 0.048661 | 0.048661 | 0.0 | 4.59 Comm | 0.031553 | 0.031553 | 0.031553 | 0.0 | 2.98 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.10 Other | | 0.08826 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1281466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281466 -306.40149 -306.40149 224.38204 291.65551 -47.853242 429.34384 -306.40149 0 1281500 -306.40349 -306.40349 -28.231986 -34.448417 -14.011345 -36.236195 -306.40349 0 1281600 -306.40368 -306.40368 0.51548517 1.364684 0.31312465 -0.13135313 -306.40368 0 1281700 -306.4037 -306.4037 -0.15881371 0.44723985 -0.79910889 -0.12457207 -306.4037 0 1281800 -306.4037 -306.4037 -0.032031394 0.025995177 0.064924449 -0.18701381 -306.4037 0 1281900 -306.4037 -306.4037 0.038783504 0.081544517 0.011022862 0.023783132 -306.4037 0 1281906 -306.4037 -306.4037 0.011371217 0.032682906 -0.0018648785 0.0032956237 -306.4037 0 Loop time of 0.419062 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.401494185 -306.403695664 -306.403695664 Force two-norm initial, final = 0.632957 4.91468e-05 Force max component initial, final = 0.508017 3.86738e-05 Final line search alpha, max atom move = 1 3.86738e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35447 | 0.35447 | 0.35447 | 0.0 | 84.59 Neigh | 0.015735 | 0.015735 | 0.015735 | 0.0 | 3.75 Comm | 0.011968 | 0.011968 | 0.011968 | 0.0 | 2.86 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.10 Other | | 0.03638 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281906 -306.38103 -306.38103 223.9091 291.23916 -31.738827 412.22696 -306.38103 0 1282000 -306.38279 -306.38279 7.6216972 7.9381559 -8.223313 23.150249 -306.38279 0 1282100 -306.3828 -306.3828 0.96078666 0.15041329 0.72361467 2.008332 -306.3828 0 1282200 -306.3828 -306.3828 -0.0069188776 -0.047371521 -0.056104777 0.082719666 -306.3828 0 1282300 -306.3828 -306.3828 -0.13916566 -0.20135064 -0.078948609 -0.13719772 -306.3828 0 1282400 -306.3828 -306.3828 -0.0064442675 -0.010026029 -0.0059154918 -0.0033912818 -306.3828 0 1282500 -306.3828 -306.3828 -1.7835553e-05 0.00011975325 -0.00017562265 2.3627424e-06 -306.3828 0 1282600 -306.3828 -306.3828 -0.000135116 -0.00012108531 -0.00017760923 -0.00010665346 -306.3828 0 1282700 -306.3828 -306.3828 3.6478885e-08 1.9774761e-08 -3.498963e-08 1.2465152e-07 -306.3828 0 1282800 -306.3828 -306.3828 -3.2267231e-09 3.126687e-09 -9.5533924e-09 -3.2534638e-09 -306.3828 0 1282849 -306.3828 -306.3828 -1.1331688e-09 -7.4655803e-10 3.1730247e-10 -2.970251e-09 -306.3828 0 Loop time of 0.825457 on 1 procs for 943 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.381032217 -306.382804204 -306.382804204 Force two-norm initial, final = 0.60995 3.78087e-12 Force max component initial, final = 0.487926 3.51567e-12 Final line search alpha, max atom move = 1 3.51567e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6985 | 0.6985 | 0.6985 | 0.0 | 84.62 Neigh | 0.034261 | 0.034261 | 0.034261 | 0.0 | 4.15 Comm | 0.023762 | 0.023762 | 0.023762 | 0.0 | 2.88 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.10 Other | | 0.06798 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1282849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282849 -306.36578 -306.36578 204.75129 247.17096 -12.637349 379.72026 -306.36578 0 1282900 -306.36692 -306.36692 -35.617843 -8.1929146 -62.217594 -36.443021 -306.36692 0 1283000 -306.36704 -306.36704 -4.1060739 -4.3968369 -6.9647059 -0.95667892 -306.36704 0 1283100 -306.36704 -306.36704 -0.22776785 -0.17925067 -0.22887764 -0.27517525 -306.36704 0 1283200 -306.36704 -306.36704 -0.015031386 -0.02776323 -0.029442137 0.012111208 -306.36704 0 1283300 -306.36704 -306.36704 0.0065375084 0.0070189054 0.0063363759 0.0062572439 -306.36704 0 1283400 -306.36704 -306.36704 -3.4256855e-05 -2.986577e-05 -3.7082259e-05 -3.5822536e-05 -306.36704 0 1283500 -306.36704 -306.36704 -2.5930236e-06 -3.19974e-06 -2.642583e-06 -1.9367479e-06 -306.36704 0 1283600 -306.36704 -306.36704 3.689467e-09 6.4926367e-09 -4.6978426e-09 9.2736068e-09 -306.36704 0 1283700 -306.36704 -306.36704 -2.5134402e-10 -2.0483448e-09 -6.1091895e-10 1.9052317e-09 -306.36704 0 1283732 -306.36704 -306.36704 6.8732288e-10 3.839041e-10 3.902898e-10 1.2877747e-09 -306.36704 0 Loop time of 0.794669 on 1 procs for 883 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.365781708 -306.367042701 -306.367042701 Force two-norm initial, final = 0.543726 2.31071e-12 Force max component initial, final = 0.449605 1.52475e-12 Final line search alpha, max atom move = 1 1.52475e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67501 | 0.67501 | 0.67501 | 0.0 | 84.94 Neigh | 0.028715 | 0.028715 | 0.028715 | 0.0 | 3.61 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 2.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.06751 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1283732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283732 -306.35535 -306.35535 159.92602 155.57168 8.1404845 316.0659 -306.35535 0 1283800 -306.35601 -306.35601 3.6260811 4.9660811 4.8259473 1.086215 -306.35601 0 1283900 -306.35605 -306.35605 0.89007818 0.44614288 -0.418629 2.6427207 -306.35605 0 1284000 -306.35605 -306.35605 1.2274253 1.8703305 2.1195408 -0.30759544 -306.35605 0 1284100 -306.35605 -306.35605 0.083317466 0.11905971 -0.22191284 0.35280552 -306.35605 0 1284200 -306.35605 -306.35605 -0.12564339 -0.12050203 -0.16651472 -0.089913422 -306.35605 0 1284300 -306.35605 -306.35605 -0.012269458 -0.0068267696 -0.0053374783 -0.024644126 -306.35605 0 1284400 -306.35605 -306.35605 -0.0022306721 -0.021152154 0.016193433 -0.0017332952 -306.35605 0 1284500 -306.35605 -306.35605 -1.7142134e-05 3.2339421e-05 0.00011144787 -0.0001952137 -306.35605 0 1284600 -306.35605 -306.35605 1.3273191e-06 1.3313618e-06 1.3889354e-06 1.2616601e-06 -306.35605 0 1284700 -306.35605 -306.35605 -2.4366405e-08 -4.018299e-08 -1.6605632e-09 -3.1255662e-08 -306.35605 0 1284737 -306.35605 -306.35605 1.7688169e-08 1.2954838e-08 1.8818716e-08 2.1290953e-08 -306.35605 0 Loop time of 0.875356 on 1 procs for 1005 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.355348394 -306.35605203 -306.35605203 Force two-norm initial, final = 0.420941 3.77125e-11 Force max component initial, final = 0.374356 2.52162e-11 Final line search alpha, max atom move = 1 2.52162e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75429 | 0.75429 | 0.75429 | 0.0 | 86.17 Neigh | 0.020608 | 0.020608 | 0.020608 | 0.0 | 2.35 Comm | 0.024289 | 0.024289 | 0.024289 | 0.0 | 2.77 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.10 Other | | 0.07509 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1284737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284737 -306.34864 -306.34864 96.891126 33.052653 28.989292 228.63143 -306.34864 0 1284800 -306.34888 -306.34888 0.28564219 -2.8228611 2.2144536 1.4653341 -306.34888 0 1284900 -306.34892 -306.34892 0.15256636 0.20053999 0.031185312 0.22597378 -306.34892 0 1285000 -306.34892 -306.34892 0.36717344 0.51089628 0.15083151 0.43979254 -306.34892 0 1285100 -306.34892 -306.34892 -0.037098277 0.00017557553 -0.067397808 -0.044072599 -306.34892 0 1285200 -306.34892 -306.34892 0.00021026747 0.0050060046 0.00062986109 -0.0050050632 -306.34892 0 1285242 -306.34892 -306.34892 -4.1923608e-05 -0.00017244386 0.0010489227 -0.0010022497 -306.34892 0 Loop time of 0.461598 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.348635173 -306.348916401 -306.348916401 Force two-norm initial, final = 0.277172 1.79724e-06 Force max component initial, final = 0.270866 1.24295e-06 Final line search alpha, max atom move = 1 1.24295e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38632 | 0.38632 | 0.38632 | 0.0 | 83.69 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 4.87 Comm | 0.013348 | 0.013348 | 0.013348 | 0.0 | 2.89 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.10 Other | | 0.03888 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1285242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285242 -306.3448 -306.3448 31.531463 -90.440836 49.21123 135.82399 -306.3448 0 1285300 -306.34493 -306.34493 -0.84112844 -2.4853326 -1.1676143 1.1295616 -306.34493 0 1285400 -306.34493 -306.34493 0.16888758 0.9940031 1.4658929 -1.9532332 -306.34493 0 1285500 -306.34493 -306.34493 -0.039131318 -0.34892539 -0.39499218 0.62652362 -306.34493 0 1285600 -306.34493 -306.34493 -0.10437975 -0.10610869 -0.12021398 -0.086816585 -306.34493 0 1285700 -306.34493 -306.34493 -0.049768609 -0.12739244 -0.051081427 0.029168044 -306.34493 0 1285800 -306.34493 -306.34493 -0.0011129089 -0.0012528986 -0.00080246268 -0.0012833653 -306.34493 0 1285900 -306.34493 -306.34493 -8.7563026e-06 -1.0502286e-05 -9.8164324e-06 -5.95019e-06 -306.34493 0 1285980 -306.34493 -306.34493 -2.3072321e-08 6.1496743e-08 -3.5012766e-08 -9.5700939e-08 -306.34493 0 Loop time of 0.638835 on 1 procs for 738 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.344798849 -306.34493237 -306.34493237 Force two-norm initial, final = 0.204485 1.82891e-09 Force max component initial, final = 0.160939 3.28512e-10 Final line search alpha, max atom move = 1 3.28512e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54965 | 0.54965 | 0.54965 | 0.0 | 86.04 Neigh | 0.01594 | 0.01594 | 0.01594 | 0.0 | 2.50 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 2.80 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.05459 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1285980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285980 -306.34378 -306.34378 -27.489242 -191.49011 66.702739 42.319642 -306.34378 0 1286000 -306.34404 -306.34404 -0.96075072 -0.19624972 1.7725316 -4.458534 -306.34404 0 1286100 -306.34404 -306.34404 -0.11368553 -0.025535795 -0.21929193 -0.096228866 -306.34404 0 1286200 -306.34404 -306.34404 -0.021988695 -0.00066862544 -0.048555963 -0.016741496 -306.34404 0 1286300 -306.34404 -306.34404 -0.0078492576 -0.0085695165 -0.0073104895 -0.0076677669 -306.34404 0 1286361 -306.34404 -306.34404 0.00021830557 -0.00091119519 0.00065593001 0.0009101819 -306.34404 0 Loop time of 0.309645 on 1 procs for 381 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343779044 -306.344038274 -306.344038274 Force two-norm initial, final = 0.252124 5.62395e-06 Force max component initial, final = 0.226909 1.21068e-06 Final line search alpha, max atom move = 1 1.21068e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27025 | 0.27025 | 0.27025 | 0.0 | 87.28 Neigh | 0.0044723 | 0.0044723 | 0.0044723 | 0.0 | 1.44 Comm | 0.0084929 | 0.0084929 | 0.0084929 | 0.0 | 2.74 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.10 Other | | 0.02606 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286361 -306.34622 -306.34622 -73.840485 -252.51848 80.243623 -49.246597 -306.34622 0 1286400 -306.34681 -306.34681 1.9103696 -7.0909757 11.585928 1.2361569 -306.34681 0 1286500 -306.34683 -306.34683 -0.29326144 -0.23630008 -0.46490939 -0.17857484 -306.34683 0 1286600 -306.34683 -306.34683 0.36382384 0.40955606 0.32845836 0.3534571 -306.34683 0 1286700 -306.34683 -306.34683 -0.086632232 -0.13568297 -0.14379597 0.019582245 -306.34683 0 1286800 -306.34683 -306.34683 0.030699421 -0.025637212 0.10894078 0.0087946978 -306.34683 0 1286900 -306.34683 -306.34683 0.0051971349 -0.018463367 0.016592408 0.017462363 -306.34683 0 1287000 -306.34683 -306.34683 0.0043746188 0.0072131998 0.00094824258 0.0049624141 -306.34683 0 1287031 -306.34683 -306.34683 -0.00023056717 -0.00030903053 -0.00019825545 -0.00018441554 -306.34683 0 Loop time of 0.566991 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.346224705 -306.346829538 -306.346829538 Force two-norm initial, final = 0.329796 7.16921e-07 Force max component initial, final = 0.299207 3.66243e-07 Final line search alpha, max atom move = 1 3.66243e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49528 | 0.49528 | 0.49528 | 0.0 | 87.35 Neigh | 0.005513 | 0.005513 | 0.005513 | 0.0 | 0.97 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 2.82 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.11 Other | | 0.04945 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287031 -306.35329 -306.35329 -103.25465 -265.78247 91.36909 -135.35058 -306.35329 0 1287100 -306.35436 -306.35436 -0.96497971 -0.65140349 -0.9727351 -1.2708005 -306.35436 0 1287200 -306.35438 -306.35438 0.9967125 0.16482054 1.8999685 0.9253484 -306.35438 0 1287300 -306.35438 -306.35438 0.47395599 0.73570251 0.38605892 0.30010653 -306.35438 0 1287400 -306.35438 -306.35438 0.26443736 0.16430321 0.3537793 0.27522958 -306.35438 0 1287500 -306.35438 -306.35438 0.021754531 -0.0081708824 -0.041214448 0.11464892 -306.35438 0 1287600 -306.35438 -306.35438 0.038638867 0.045915149 0.042364566 0.027636885 -306.35438 0 1287700 -306.35438 -306.35438 0.020290299 0.016518741 0.025704141 0.018648015 -306.35438 0 1287800 -306.35438 -306.35438 0.00032239362 0.00031400684 0.00030707519 0.00034609882 -306.35438 0 1287900 -306.35438 -306.35438 3.2667192e-09 -5.4974845e-08 6.9307735e-08 -4.5327326e-09 -306.35438 0 1288000 -306.35438 -306.35438 3.3035193e-10 3.9019374e-11 3.5316327e-10 5.9887314e-10 -306.35438 0 1288100 -306.35438 -306.35438 9.517601e-10 8.961392e-10 1.1258764e-09 8.3326473e-10 -306.35438 0 1288111 -306.35438 -306.35438 -6.3294809e-10 -6.6473536e-10 -9.3489495e-10 -2.9921395e-10 -306.35438 0 Loop time of 0.934128 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.353288887 -306.354379477 -306.354379477 Force two-norm initial, final = 0.38358 2.01798e-12 Force max component initial, final = 0.314876 1.10703e-12 Final line search alpha, max atom move = 1 1.10703e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80909 | 0.80909 | 0.80909 | 0.0 | 86.61 Neigh | 0.014968 | 0.014968 | 0.014968 | 0.0 | 1.60 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 2.89 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.08196 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1288111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288111 -306.36609 -306.36609 -114.51705 -235.41383 102.78713 -210.92444 -306.36609 0 1288200 -306.36767 -306.36767 0.11781112 -3.5606271 -0.75006579 4.6641263 -306.36767 0 1288300 -306.3677 -306.3677 0.7384687 0.19937238 1.6913851 0.32464862 -306.3677 0 1288400 -306.3677 -306.3677 0.45513859 0.58334341 0.63320609 0.14886628 -306.3677 0 1288500 -306.3677 -306.3677 0.026683525 -0.10559483 0.038758108 0.14688729 -306.3677 0 1288600 -306.3677 -306.3677 -0.023834317 -0.034856737 -0.010657151 -0.025989061 -306.3677 0 1288652 -306.3677 -306.3677 -0.00048834015 6.7329686e-05 -0.00095121442 -0.00058113572 -306.3677 0 Loop time of 0.462958 on 1 procs for 541 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.366091615 -306.367697722 -306.367697722 Force two-norm initial, final = 0.410693 1.43389e-06 Force max component initial, final = 0.278836 1.12601e-06 Final line search alpha, max atom move = 1 1.12601e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38944 | 0.38944 | 0.38944 | 0.0 | 84.12 Neigh | 0.019011 | 0.019011 | 0.019011 | 0.0 | 4.11 Comm | 0.014121 | 0.014121 | 0.014121 | 0.0 | 3.05 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.10 Other | | 0.03984 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1288652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288652 -306.38475 -306.38475 -108.62569 -173.25333 115.29748 -267.92122 -306.38475 0 1288700 -306.38663 -306.38663 12.847353 12.674377 8.5084928 17.35919 -306.38663 0 1288800 -306.38674 -306.38674 -1.2907612 0.0361093 -3.0463191 -0.86207389 -306.38674 0 1288900 -306.38674 -306.38674 0.66150351 0.51998283 0.76134854 0.70317917 -306.38674 0 1289000 -306.38674 -306.38674 0.11242966 0.043976331 0.21775347 0.07555919 -306.38674 0 1289100 -306.38674 -306.38674 -0.0014050486 -0.024161986 -0.022985292 0.042932132 -306.38674 0 1289200 -306.38674 -306.38674 -0.00039052234 -0.00031487913 -0.0091279815 0.0082712936 -306.38674 0 1289300 -306.38674 -306.38674 3.2780055e-06 -3.098076e-05 1.2625258e-05 2.8189519e-05 -306.38674 0 1289400 -306.38674 -306.38674 6.2879095e-07 -3.421836e-06 -5.9965538e-06 1.1304763e-05 -306.38674 0 1289500 -306.38674 -306.38674 1.4911273e-08 -7.6211871e-09 4.2347414e-08 1.0007591e-08 -306.38674 0 1289592 -306.38674 -306.38674 2.2306457e-12 3.0865581e-09 -5.3973892e-09 2.3175231e-09 -306.38674 0 Loop time of 0.819318 on 1 procs for 940 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.384747747 -306.386741535 -306.386741535 Force two-norm initial, final = 0.420236 1.00021e-11 Force max component initial, final = 0.317253 6.38723e-12 Final line search alpha, max atom move = 1 6.38723e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69605 | 0.69605 | 0.69605 | 0.0 | 84.96 Neigh | 0.025223 | 0.025223 | 0.025223 | 0.0 | 3.08 Comm | 0.024078 | 0.024078 | 0.024078 | 0.0 | 2.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.11 Other | | 0.07289 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289592 -306.40806 -306.40806 -87.139571 -87.810271 122.03684 -295.64528 -306.40806 0 1289600 -306.40928 -306.40928 38.180353 28.149942 56.581677 29.80944 -306.40928 0 1289700 -306.41009 -306.41009 -1.4095528 5.8669948 -9.085225 -1.0104282 -306.41009 0 1289800 -306.41011 -306.41011 0.4377553 0.045043512 0.72979789 0.53842451 -306.41011 0 1289900 -306.41011 -306.41011 0.41096999 0.17110671 0.72754506 0.33425819 -306.41011 0 1290000 -306.41011 -306.41011 -0.053248847 -0.2741159 0.12121584 -0.0068464777 -306.41011 0 1290100 -306.41011 -306.41011 -0.055707586 -0.065230724 -0.048802562 -0.053089472 -306.41011 0 1290200 -306.41011 -306.41011 -0.00080993583 -0.00094361172 -0.00039574611 -0.0010904496 -306.41011 0 1290269 -306.41011 -306.41011 7.0469659e-06 -0.00025314723 0.00013481358 0.00013947455 -306.41011 0 Loop time of 0.586319 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.408056534 -306.410108234 -306.410108234 Force two-norm initial, final = 0.410447 3.93733e-07 Force max component initial, final = 0.34998 2.9961e-07 Final line search alpha, max atom move = 1 2.9961e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49807 | 0.49807 | 0.49807 | 0.0 | 84.95 Neigh | 0.018169 | 0.018169 | 0.018169 | 0.0 | 3.10 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 3.01 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.05174 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290269 -306.43339 -306.43339 -57.318972 -5.2485749 118.86555 -285.57389 -306.43339 0 1290300 -306.43489 -306.43489 -27.39052 -41.714446 -17.048988 -23.408126 -306.43489 0 1290400 -306.43505 -306.43505 1.2914616 1.7646492 1.2156931 0.89404244 -306.43505 0 1290500 -306.43506 -306.43506 -0.13461822 -0.13384931 -0.19640085 -0.073604485 -306.43506 0 1290600 -306.43506 -306.43506 -0.039937195 -0.064600562 -0.089454559 0.034243537 -306.43506 0 1290700 -306.43506 -306.43506 -0.05653949 -0.048541859 -0.067786987 -0.053289623 -306.43506 0 1290800 -306.43506 -306.43506 -5.2320272e-05 -0.00097930638 -0.00017938108 0.0010017267 -306.43506 0 1290900 -306.43506 -306.43506 4.2243747e-05 4.886941e-05 3.6247746e-05 4.1614085e-05 -306.43506 0 1291000 -306.43506 -306.43506 8.7633491e-08 1.8037831e-07 1.3857378e-07 -5.6051623e-08 -306.43506 0 1291100 -306.43506 -306.43506 4.5347569e-12 2.3059971e-09 -1.51581e-09 -7.7658289e-10 -306.43506 0 1291154 -306.43506 -306.43506 6.1961057e-09 2.0985049e-09 6.1224478e-09 1.0367364e-08 -306.43506 0 Loop time of 0.777554 on 1 procs for 885 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.433392966 -306.435060134 -306.435060134 Force two-norm initial, final = 0.38056 1.47602e-11 Force max component initial, final = 0.337965 1.22733e-11 Final line search alpha, max atom move = 1 1.22733e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65622 | 0.65622 | 0.65622 | 0.0 | 84.40 Neigh | 0.026964 | 0.026964 | 0.026964 | 0.0 | 3.47 Comm | 0.024404 | 0.024404 | 0.024404 | 0.0 | 3.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.06897 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291154 -306.45649 -306.45649 -28.705085 41.891535 105.87685 -233.88364 -306.45649 0 1291200 -306.45733 -306.45733 7.5257493 20.303563 29.945291 -27.671606 -306.45733 0 1291300 -306.45744 -306.45744 1.2340629 1.3371108 1.2533236 1.1117542 -306.45744 0 1291400 -306.45744 -306.45744 0.23849787 -0.39431376 0.48970737 0.6201 -306.45744 0 1291500 -306.45744 -306.45744 0.077428001 0.074572948 0.034538189 0.12317287 -306.45744 0 1291600 -306.45744 -306.45744 4.6511694e-05 3.404079e-05 4.5506102e-05 5.998819e-05 -306.45744 0 1291700 -306.45744 -306.45744 2.3143532e-05 2.3388341e-05 2.4338514e-05 2.1703742e-05 -306.45744 0 1291800 -306.45744 -306.45744 -1.7326148e-07 -1.8458955e-07 -1.4631692e-07 -1.8887797e-07 -306.45744 0 1291900 -306.45744 -306.45744 -1.6863005e-08 -2.769089e-08 3.5932554e-09 -2.6491379e-08 -306.45744 0 1291995 -306.45744 -306.45744 7.4473636e-10 -1.2790646e-10 1.0375872e-09 1.3245284e-09 -306.45744 0 Loop time of 0.711822 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.456488241 -306.457442675 -306.457442675 Force two-norm initial, final = 0.31683 2.63445e-12 Force max component initial, final = 0.276731 1.56767e-12 Final line search alpha, max atom move = 1 1.56767e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60072 | 0.60072 | 0.60072 | 0.0 | 84.39 Neigh | 0.026756 | 0.026756 | 0.026756 | 0.0 | 3.76 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.98 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.11 Other | | 0.0622 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1291995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291995 -306.47235 -306.47235 2.9165843 62.454827 86.464101 -140.16918 -306.47235 0 1292000 -306.47248 -306.47248 -6.9904285 -13.980987 -4.3767039 -2.6135943 -306.47248 0 1292100 -306.47261 -306.47261 -5.7893871 -0.67625434 -9.2200912 -7.4718157 -306.47261 0 1292200 -306.47261 -306.47261 -0.18975442 -0.17183217 -0.1778676 -0.2195635 -306.47261 0 1292300 -306.47261 -306.47261 -0.0085226365 -0.017477536 -0.11959711 0.11150673 -306.47261 0 1292400 -306.47261 -306.47261 0.0077025432 -0.00065105756 0.013625899 0.010132788 -306.47261 0 1292443 -306.47261 -306.47261 0.00075077197 0.0013298579 0.00089045952 3.199846e-05 -306.47261 0 Loop time of 0.374562 on 1 procs for 448 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.472348648 -306.472610309 -306.472610309 Force two-norm initial, final = 0.21121 1.89633e-06 Force max component initial, final = 0.165824 1.57302e-06 Final line search alpha, max atom move = 1 1.57302e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31541 | 0.31541 | 0.31541 | 0.0 | 84.21 Neigh | 0.015411 | 0.015411 | 0.015411 | 0.0 | 4.11 Comm | 0.011154 | 0.011154 | 0.011154 | 0.0 | 2.98 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.10 Other | | 0.03215 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1292443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292443 -306.47727 -306.47727 36.768074 65.43728 63.817041 -18.9501 -306.47727 0 1292500 -306.47733 -306.47733 -0.23407362 -0.68916319 -0.22291346 0.20985579 -306.47733 0 1292600 -306.47733 -306.47733 0.61974641 0.29065969 0.79325408 0.77532545 -306.47733 0 1292700 -306.47733 -306.47733 0.40745632 0.22990817 0.57880309 0.41365772 -306.47733 0 1292800 -306.47733 -306.47733 -0.18603237 0.58216864 -0.59495517 -0.54531057 -306.47733 0 1292900 -306.47733 -306.47733 0.018030757 -0.16380636 0.076381339 0.14151729 -306.47733 0 1293000 -306.47733 -306.47733 0.014104953 0.01493478 0.0076041036 0.019775975 -306.47733 0 1293100 -306.47733 -306.47733 3.2039366e-05 6.8740659e-05 0.00016474591 -0.00013736847 -306.47733 0 1293200 -306.47733 -306.47733 -4.6442206e-08 -1.6174559e-06 1.648094e-06 -1.6996479e-07 -306.47733 0 1293300 -306.47733 -306.47733 -5.1390356e-09 -9.3615374e-09 -1.6468133e-09 -4.4087562e-09 -306.47733 0 1293313 -306.47733 -306.47733 2.2830938e-09 1.8317403e-09 3.3042513e-09 1.7132898e-09 -306.47733 0 Loop time of 0.709302 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.47726998 -306.477330885 -306.477330885 Force two-norm initial, final = 0.113846 5.09411e-12 Force max component initial, final = 0.0774104 3.90878e-12 Final line search alpha, max atom move = 1 3.90878e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61759 | 0.61759 | 0.61759 | 0.0 | 87.07 Neigh | 0.0055494 | 0.0055494 | 0.0055494 | 0.0 | 0.78 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 2.95 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.11 Other | | 0.06432 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1293313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293313 -306.47048 -306.47048 65.849785 53.99713 39.379845 104.17238 -306.47048 0 1293400 -306.47101 -306.47101 1.2228921 -0.11050392 3.763149 0.016031074 -306.47101 0 1293500 -306.47101 -306.47101 -0.88391201 -0.95307575 -0.66920028 -1.02946 -306.47101 0 1293600 -306.47101 -306.47101 -0.0029563411 -0.0022886625 -0.0040984074 -0.0024819534 -306.47101 0 1293700 -306.47101 -306.47101 -6.1622779e-06 -3.9724641e-05 3.1035829e-05 -9.7980222e-06 -306.47101 0 1293800 -306.47101 -306.47101 -4.6420805e-06 4.9949815e-06 -2.2858735e-05 3.9375125e-06 -306.47101 0 1293813 -306.47101 -306.47101 8.750542e-09 -3.383892e-08 1.6745108e-07 -1.0736053e-07 -306.47101 0 Loop time of 0.433341 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.470475168 -306.471012396 -306.471012396 Force two-norm initial, final = 0.166216 4.27597e-10 Force max component initial, final = 0.123239 1.98124e-10 Final line search alpha, max atom move = 1 1.98124e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36133 | 0.36133 | 0.36133 | 0.0 | 83.38 Neigh | 0.019791 | 0.019791 | 0.019791 | 0.0 | 4.57 Comm | 0.01352 | 0.01352 | 0.01352 | 0.0 | 3.12 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.10 Other | | 0.03817 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1293813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293813 -306.45417 -306.45417 84.176564 33.927095 13.419243 205.18336 -306.45417 0 1293900 -306.45557 -306.45557 -0.24869219 2.1988586 -1.3991629 -1.5457723 -306.45557 0 1294000 -306.45559 -306.45559 -0.0071735317 -1.0477979 0.61530475 0.41097251 -306.45559 0 1294100 -306.45559 -306.45559 -0.0049687778 -0.026337439 0.0079739759 0.0034571295 -306.45559 0 1294187 -306.45559 -306.45559 -0.00020521985 0.014897461 0.0051602684 -0.020673389 -306.45559 0 Loop time of 0.346866 on 1 procs for 374 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.454167442 -306.455590031 -306.455590031 Force two-norm initial, final = 0.276634 3.17052e-05 Force max component initial, final = 0.242771 2.44585e-05 Final line search alpha, max atom move = 1 2.44585e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28556 | 0.28556 | 0.28556 | 0.0 | 82.33 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 5.55 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 3.05 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.10 Other | | 0.03107 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1294187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294187 -306.43211 -306.43211 90.109734 12.057419 -13.488932 271.76072 -306.43211 0 1294200 -306.43399 -306.43399 -11.014627 72.935637 -67.11566 -38.863857 -306.43399 0 1294300 -306.43436 -306.43436 -0.28961435 -0.38764229 -0.030759061 -0.45044169 -306.43436 0 1294400 -306.43436 -306.43436 -0.17847916 -0.14880626 -0.57253409 0.18590288 -306.43436 0 1294500 -306.43436 -306.43436 -0.12924833 -0.013346727 0.0015306295 -0.37592889 -306.43436 0 1294600 -306.43436 -306.43436 0.0064122426 0.0064613239 -0.0081631384 0.020938542 -306.43436 0 1294700 -306.43436 -306.43436 0.00028902964 -3.1989814e-05 0.00031782289 0.00058125586 -306.43436 0 1294800 -306.43436 -306.43436 -2.0217864e-05 -0.00025492323 -2.1266342e-05 0.00021553598 -306.43436 0 1294900 -306.43436 -306.43436 -2.5908698e-06 -2.4313066e-06 -2.6001382e-06 -2.7411645e-06 -306.43436 0 1295000 -306.43436 -306.43436 -1.4050997e-07 4.5176087e-09 -2.2988883e-07 -1.961587e-07 -306.43436 0 1295100 -306.43436 -306.43436 -1.2558416e-09 -8.1977369e-10 -2.2110362e-09 -7.3671504e-10 -306.43436 0 1295113 -306.43436 -306.43436 1.3409208e-09 1.4632181e-09 1.7055734e-09 8.5397086e-10 -306.43436 0 Loop time of 0.770686 on 1 procs for 926 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.432107731 -306.43436473 -306.43436473 Force two-norm initial, final = 0.359498 3.92085e-12 Force max component initial, final = 0.321606 2.01893e-12 Final line search alpha, max atom move = 1 2.01893e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66031 | 0.66031 | 0.66031 | 0.0 | 85.68 Neigh | 0.018036 | 0.018036 | 0.018036 | 0.0 | 2.34 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 2.98 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.10 Other | | 0.06839 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295113 -306.408 -306.408 87.343841 -4.4842232 -39.620875 306.13662 -306.408 0 1295200 -306.41072 -306.41072 14.719088 14.712815 17.950476 11.493974 -306.41072 0 1295300 -306.41074 -306.41074 0.044563711 0.082779568 -0.12858557 0.17949713 -306.41074 0 1295400 -306.41074 -306.41074 -0.07884907 0.21997493 -0.20261624 -0.2539059 -306.41074 0 1295500 -306.41074 -306.41074 0.0078905044 0.0054410566 0.016782597 0.0014478595 -306.41074 0 1295600 -306.41074 -306.41074 2.1358504e-06 8.1607555e-07 2.2618447e-06 3.3296309e-06 -306.41074 0 1295700 -306.41074 -306.41074 -1.0707041e-09 1.254032e-08 -8.042272e-09 -7.7101605e-09 -306.41074 0 1295800 -306.41074 -306.41074 -1.7783235e-08 -2.3857935e-08 -1.2714162e-08 -1.6777609e-08 -306.41074 0 1295900 -306.41074 -306.41074 -2.9408629e-09 -2.3249969e-09 -4.0781983e-09 -2.4193936e-09 -306.41074 0 1295908 -306.41074 -306.41074 -2.1616157e-09 -5.9800425e-09 -4.1584701e-10 -8.8957688e-11 -306.41074 0 Loop time of 0.675107 on 1 procs for 795 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.407997984 -306.410739156 -306.410739156 Force two-norm initial, final = 0.406456 7.77674e-12 Force max component initial, final = 0.362364 7.08055e-12 Final line search alpha, max atom move = 1 7.08055e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57283 | 0.57283 | 0.57283 | 0.0 | 84.85 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.27 Comm | 0.020199 | 0.020199 | 0.020199 | 0.0 | 2.99 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.11 Other | | 0.05907 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295908 -306.38461 -306.38461 87.771109 3.3241148 -61.97578 321.96499 -306.38461 0 1296000 -306.38746 -306.38746 12.671261 16.435983 13.891157 7.6866436 -306.38746 0 1296100 -306.38747 -306.38747 1.4842291 2.4873644 3.1663549 -1.2010319 -306.38747 0 1296200 -306.38747 -306.38747 -0.021089948 0.075048067 -0.020596587 -0.11772133 -306.38747 0 1296300 -306.38747 -306.38747 -0.3411968 -0.77555014 -0.13911957 -0.10892068 -306.38747 0 1296400 -306.38747 -306.38747 -0.00013198405 0.00024536722 -0.0010905469 0.00044922752 -306.38747 0 1296500 -306.38747 -306.38747 -2.2545218e-06 1.6604654e-06 -1.3491335e-05 5.0673046e-06 -306.38747 0 1296600 -306.38747 -306.38747 -1.2230012e-07 -2.1888268e-06 7.2223025e-07 1.0996962e-06 -306.38747 0 1296700 -306.38747 -306.38747 2.0657634e-08 -5.7569822e-08 4.9232656e-08 7.0310067e-08 -306.38747 0 1296716 -306.38747 -306.38747 3.1901932e-09 5.1332916e-09 -5.420714e-10 4.9793595e-09 -306.38747 0 Loop time of 0.682622 on 1 procs for 808 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.384605408 -306.387471654 -306.387471654 Force two-norm initial, final = 0.429582 1.04158e-11 Force max component initial, final = 0.38118 6.07906e-12 Final line search alpha, max atom move = 1 6.07906e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57646 | 0.57646 | 0.57646 | 0.0 | 84.45 Neigh | 0.026282 | 0.026282 | 0.026282 | 0.0 | 3.85 Comm | 0.020155 | 0.020155 | 0.020155 | 0.0 | 2.95 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.05889 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1296716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296716 -306.36349 -306.36349 103.10063 49.93664 -75.80815 335.17341 -306.36349 0 1296800 -306.36625 -306.36625 -0.37025395 1.82317 -2.4981349 -0.4357969 -306.36625 0 1296900 -306.36627 -306.36627 1.3837628 1.3888355 1.2794103 1.4830425 -306.36627 0 1297000 -306.36627 -306.36627 -0.11586591 -0.099398119 -0.04990844 -0.19829118 -306.36627 0 1297100 -306.36627 -306.36627 0.029764844 -0.015823551 0.091532082 0.013586 -306.36627 0 1297200 -306.36627 -306.36627 0.0042471854 0.018226013 -0.015463985 0.0099795285 -306.36627 0 1297300 -306.36627 -306.36627 5.7297089e-05 -7.61986e-05 0.00052851984 -0.00028042997 -306.36627 0 1297400 -306.36627 -306.36627 2.5186238e-06 1.1006119e-05 6.8692802e-07 -4.1371761e-06 -306.36627 0 1297500 -306.36627 -306.36627 2.5905741e-09 -6.7932261e-08 6.4702496e-08 1.1001487e-08 -306.36627 0 1297600 -306.36627 -306.36627 -9.773036e-09 -8.5176164e-09 9.0806817e-09 -2.9882173e-08 -306.36627 0 Loop time of 0.76587 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.363494628 -306.36627345 -306.36627345 Force two-norm initial, final = 0.449351 3.85301e-11 Force max component initial, final = 0.396901 3.53802e-11 Final line search alpha, max atom move = 1 3.53802e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65063 | 0.65063 | 0.65063 | 0.0 | 84.95 Neigh | 0.024699 | 0.024699 | 0.024699 | 0.0 | 3.22 Comm | 0.022475 | 0.022475 | 0.022475 | 0.0 | 2.93 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.10 Other | | 0.06715 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1297600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297600 -306.3822 -306.3822 -166.88752 -63.460001 -88.122268 -349.0803 -306.3822 0 1297700 -306.38364 -306.38364 -4.7201321 -2.9445083 -5.9741181 -5.2417698 -306.38364 0 1297800 -306.38368 -306.38368 -4.4108319 -3.7780203 -6.1723905 -3.2820849 -306.38368 0 1297900 -306.38368 -306.38368 0.23270664 0.2624005 0.092235734 0.34348368 -306.38368 0 1298000 -306.38368 -306.38368 0.00029533045 0.0026334367 -0.005300552 0.0035531067 -306.38368 0 1298100 -306.38368 -306.38368 3.5455796e-06 2.2736618e-05 6.933741e-08 -1.2169216e-05 -306.38368 0 1298200 -306.38368 -306.38368 5.167418e-09 2.8462839e-09 -1.4464458e-08 2.7120428e-08 -306.38368 0 1298300 -306.38368 -306.38368 5.4164726e-09 -1.1580969e-08 2.3014825e-08 4.8155615e-09 -306.38368 0 1298400 -306.38368 -306.38368 -7.2198574e-09 -2.6578257e-09 -1.6805337e-08 -2.1964096e-09 -306.38368 0 1298454 -306.38368 -306.38368 -3.4099667e-09 -1.299353e-09 -7.2587988e-09 -1.6717482e-09 -306.38368 0 Loop time of 0.752751 on 1 procs for 854 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.382202136 -306.383683623 -306.383683623 Force two-norm initial, final = 0.445458 9.81497e-12 Force max component initial, final = 0.413463 8.59509e-12 Final line search alpha, max atom move = 1 8.59509e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64301 | 0.64301 | 0.64301 | 0.0 | 85.42 Neigh | 0.019875 | 0.019875 | 0.019875 | 0.0 | 2.64 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 2.90 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.10 Other | | 0.06713 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1298454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298454 -306.36027 -306.36027 123.28157 108.23869 -95.836678 357.44269 -306.36027 0 1298500 -306.36268 -306.36268 0.36421774 6.4911366 5.5494781 -10.947962 -306.36268 0 1298600 -306.36282 -306.36282 0.085388267 -0.51646976 0.49346834 0.27916621 -306.36282 0 1298700 -306.36282 -306.36282 -0.33822928 -0.017024403 -0.80241035 -0.19525307 -306.36282 0 1298800 -306.36282 -306.36282 -0.021203383 -0.014864509 -0.031514562 -0.017231078 -306.36282 0 1298900 -306.36282 -306.36282 -1.9142627e-05 1.3367683e-05 0.00028169979 -0.00035249536 -306.36282 0 1299000 -306.36282 -306.36282 -2.2101262e-07 4.3516471e-07 -1.560461e-07 -9.4215647e-07 -306.36282 0 1299100 -306.36282 -306.36282 4.0771686e-09 -1.5249062e-08 1.1601643e-08 1.5878925e-08 -306.36282 0 1299131 -306.36282 -306.36282 -4.9118334e-09 -6.0696139e-09 -2.496006e-09 -6.1698802e-09 -306.36282 0 Loop time of 0.574149 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.360273481 -306.362818253 -306.362818253 Force two-norm initial, final = 0.487523 1.29928e-11 Force max component initial, final = 0.423244 7.30472e-12 Final line search alpha, max atom move = 1 7.30472e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48723 | 0.48723 | 0.48723 | 0.0 | 84.86 Neigh | 0.019295 | 0.019295 | 0.019295 | 0.0 | 3.36 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 2.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.11 Other | | 0.05008 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1299131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299131 -306.3428 -306.3428 143.43848 158.7049 -88.242161 359.85271 -306.3428 0 1299200 -306.34492 -306.34492 6.1229625 1.3534686 11.688476 5.3269427 -306.34492 0 1299300 -306.34502 -306.34502 1.6531404 1.6309501 2.2107932 1.1176779 -306.34502 0 1299400 -306.34502 -306.34502 1.8175142 2.0102455 1.9538651 1.4884319 -306.34502 0 1299500 -306.34502 -306.34502 -0.052831537 -0.050208715 -0.039920439 -0.068365458 -306.34502 0 1299600 -306.34502 -306.34502 0.20195261 0.16864753 0.21933084 0.21787947 -306.34502 0 1299700 -306.34502 -306.34502 0.0057490975 0.0029882779 -0.026538118 0.040797133 -306.34502 0 1299800 -306.34502 -306.34502 -0.0064815107 0.006239818 -0.0063596334 -0.019324717 -306.34502 0 1299900 -306.34502 -306.34502 0.0019143236 -0.00014585282 -0.002981702 0.0088705255 -306.34502 0 1300000 -306.34502 -306.34502 -7.9964645e-05 -8.2206953e-05 -9.0971835e-05 -6.6715145e-05 -306.34502 0 1300100 -306.34502 -306.34502 8.8599728e-07 6.8584798e-06 7.7603965e-06 -1.1960884e-05 -306.34502 0 1300117 -306.34502 -306.34502 9.7308221e-08 -5.2424935e-06 5.4508255e-07 4.9893356e-06 -306.34502 0 Loop time of 0.824917 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.342796807 -306.345020186 -306.345020186 Force two-norm initial, final = 0.502253 8.63725e-09 Force max component initial, final = 0.426198 6.20968e-09 Final line search alpha, max atom move = 1 6.20968e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70844 | 0.70844 | 0.70844 | 0.0 | 85.88 Neigh | 0.020641 | 0.020641 | 0.020641 | 0.0 | 2.50 Comm | 0.023244 | 0.023244 | 0.023244 | 0.0 | 2.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.07157 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1300117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300117 -306.32906 -306.32906 161.18479 195.62097 -71.751093 359.68448 -306.32906 0 1300200 -306.33089 -306.33089 -0.88693415 -1.2800249 -1.7023776 0.32160012 -306.33089 0 1300300 -306.33092 -306.33092 -0.87789088 -2.4102219 0.13675784 -0.36020854 -306.33092 0 1300400 -306.33092 -306.33092 0.064927402 -0.20404042 0.16616166 0.23266097 -306.33092 0 1300500 -306.33092 -306.33092 -0.020127592 -0.036795351 -0.01681515 -0.0067722739 -306.33092 0 1300600 -306.33092 -306.33092 -0.017909142 -0.019433271 -0.047918045 0.01362389 -306.33092 0 1300700 -306.33092 -306.33092 -0.00045474365 -0.00056540327 -0.0026961122 0.0018972845 -306.33092 0 1300800 -306.33092 -306.33092 -0.00065832215 -0.00061399153 -0.00050115888 -0.00085981605 -306.33092 0 1300900 -306.33092 -306.33092 1.2905909e-07 -9.194796e-06 4.701164e-06 4.8808093e-06 -306.33092 0 1301000 -306.33092 -306.33092 2.4063735e-08 1.463714e-08 2.8515009e-08 2.9039055e-08 -306.33092 0 1301082 -306.33092 -306.33092 -1.6921091e-10 -2.0892742e-11 -1.5320563e-10 -3.3353436e-10 -306.33092 0 Loop time of 0.836406 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329063685 -306.33092467 -306.33092467 Force two-norm initial, final = 0.5109 8.16131e-13 Force max component initial, final = 0.426108 3.95109e-13 Final line search alpha, max atom move = 1 3.95109e-13 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71328 | 0.71328 | 0.71328 | 0.0 | 85.28 Neigh | 0.024517 | 0.024517 | 0.024517 | 0.0 | 2.93 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 2.85 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.07375 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1301082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301082 -306.31964 -306.31964 174.35944 220.68098 -50.28962 352.68696 -306.31964 0 1301100 -306.32082 -306.32082 -7.0431627 -1.7391746 -17.176754 -2.2135599 -306.32082 0 1301200 -306.3211 -306.3211 -1.9742841 -0.14395001 -4.0473042 -1.7315981 -306.3211 0 1301300 -306.32111 -306.32111 -0.31375181 -0.21065958 0.059053891 -0.78964972 -306.32111 0 1301400 -306.32111 -306.32111 -0.014754893 -0.26283804 0.17827817 0.040295186 -306.32111 0 1301500 -306.32111 -306.32111 -0.046493105 -0.34536651 0.48793342 -0.28204622 -306.32111 0 1301600 -306.32112 -306.32112 -0.066113987 -0.19362677 0.062683758 -0.067398952 -306.32112 0 1301700 -306.32112 -306.32112 0.16044925 0.14715669 0.15354026 0.18065081 -306.32112 0 1301800 -306.32112 -306.32112 -0.01464436 -0.015474957 -0.011463163 -0.016994961 -306.32112 0 1301857 -306.32112 -306.32112 0.011152729 0.011025193 0.011379631 0.011053365 -306.32112 0 Loop time of 0.668938 on 1 procs for 775 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 = -306.319638032 -306.321115054 -306.321115054 Force two-norm initial, final = 0.509228 2.39259e-05 Force max component initial, final = 0.417935 1.34921e-05 Final line search alpha, max atom move = 1 1.34921e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57418 | 0.57418 | 0.57418 | 0.0 | 85.84 Neigh | 0.017029 | 0.017029 | 0.017029 | 0.0 | 2.55 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 2.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.10 Other | | 0.0583 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1301857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301857 -306.31417 -306.31417 163.16742 207.60142 -32.808853 314.7097 -306.31417 0 1301900 -306.31508 -306.31508 -1.6886848 -0.038886999 2.1220939 -7.1492613 -306.31508 0 1302000 -306.31517 -306.31517 1.0659842 0.97850534 1.0956723 1.1237749 -306.31517 0 1302100 -306.31517 -306.31517 -0.22877633 -0.080284362 -0.47791607 -0.12812856 -306.31517 0 1302200 -306.31517 -306.31517 -0.10193371 -0.16511277 -0.076090818 -0.064597544 -306.31517 0 1302300 -306.31517 -306.31517 0.10040534 0.082132065 0.10460375 0.1144802 -306.31517 0 1302400 -306.31517 -306.31517 -0.0072837647 -0.0077095491 -0.005285624 -0.0088561212 -306.31517 0 1302500 -306.31517 -306.31517 6.391903e-05 4.0288063e-05 4.8658379e-05 0.00010281065 -306.31517 0 1302600 -306.31517 -306.31517 -6.0183624e-07 -3.1364788e-06 2.4298745e-05 -2.2967775e-05 -306.31517 0 1302700 -306.31517 -306.31517 3.3015146e-09 2.8918308e-09 1.1706924e-08 -4.6942107e-09 -306.31517 0 1302778 -306.31517 -306.31517 2.2629771e-08 3.7998483e-08 1.6540121e-08 1.335071e-08 -306.31517 0 Loop time of 0.863824 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.314172584 -306.315166419 -306.315166419 Force two-norm initial, final = 0.456558 5.22196e-11 Force max component initial, final = 0.373042 4.50449e-11 Final line search alpha, max atom move = 1 4.50449e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72968 | 0.72968 | 0.72968 | 0.0 | 84.47 Neigh | 0.032653 | 0.032653 | 0.032653 | 0.0 | 3.78 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.98 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.10 Other | | 0.0747 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1302778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302778 -306.31119 -306.31119 126.99157 151.98179 -17.6025 246.59542 -306.31119 0 1302800 -306.31158 -306.31158 -14.221054 -52.982906 26.596502 -16.276759 -306.31158 0 1302900 -306.3117 -306.3117 -11.870026 -18.589393 -5.6586363 -11.362048 -306.3117 0 1303000 -306.3117 -306.3117 -0.35072055 -0.41733851 -0.30674776 -0.32807538 -306.3117 0 1303100 -306.3117 -306.3117 0.0037158015 0.0045058024 0.0071415685 -0.00049996653 -306.3117 0 1303200 -306.3117 -306.3117 0.0002454834 -0.0016892636 0.00063127251 0.0017944413 -306.3117 0 1303300 -306.3117 -306.3117 -6.0635486e-07 3.5438721e-06 6.2643588e-07 -5.9893726e-06 -306.3117 0 1303400 -306.3117 -306.3117 -2.7421417e-08 -4.502891e-08 -1.6801578e-07 1.3078044e-07 -306.3117 0 1303500 -306.3117 -306.3117 -1.7235549e-08 -2.0183512e-08 -1.0804363e-08 -2.0718771e-08 -306.3117 0 1303585 -306.3117 -306.3117 1.8699805e-09 1.8189825e-09 -1.2951006e-09 5.0860595e-09 -306.3117 0 Loop time of 0.706086 on 1 procs for 807 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311190872 -306.311701784 -306.311701784 Force two-norm initial, final = 0.348355 1.04906e-11 Force max component initial, final = 0.292381 6.03027e-12 Final line search alpha, max atom move = 1 6.03027e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59718 | 0.59718 | 0.59718 | 0.0 | 84.58 Neigh | 0.028239 | 0.028239 | 0.028239 | 0.0 | 4.00 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 2.96 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.05894 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1303585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303585 -306.30929 -306.30929 78.440552 72.302354 -2.2979347 165.31724 -306.30929 0 1303600 -306.3094 -306.3094 17.535754 5.5903593 8.5132016 38.503701 -306.3094 0 1303700 -306.30947 -306.30947 0.48318262 1.2068842 0.028727466 0.21393622 -306.30947 0 1303800 -306.30947 -306.30947 -0.078795538 -0.018996144 -0.084733458 -0.13265701 -306.30947 0 1303900 -306.30947 -306.30947 -0.0044491853 -0.0083880641 0.013956811 -0.018916302 -306.30947 0 1304000 -306.30947 -306.30947 -7.3516791e-05 -7.2351489e-05 -8.1192322e-05 -6.7006562e-05 -306.30947 0 1304100 -306.30947 -306.30947 -1.5146028e-08 -6.7953637e-08 -1.8516727e-08 4.103228e-08 -306.30947 0 1304159 -306.30947 -306.30947 4.0063475e-08 4.1975134e-08 3.4593631e-08 4.3621661e-08 -306.30947 0 Loop time of 0.527844 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.309293783 -306.309468133 -306.309468133 Force two-norm initial, final = 0.215486 8.32911e-11 Force max component initial, final = 0.196053 5.17297e-11 Final line search alpha, max atom move = 1 5.17297e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44369 | 0.44369 | 0.44369 | 0.0 | 84.06 Neigh | 0.023538 | 0.023538 | 0.023538 | 0.0 | 4.46 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 2.88 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.04478 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1304159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304159 -306.30793 -306.30793 25.364025 -14.180696 13.080725 77.192045 -306.30793 0 1304200 -306.30797 -306.30797 0.76618047 1.5577944 -0.070938425 0.81168543 -306.30797 0 1304300 -306.30797 -306.30797 0.38117666 0.86343361 -0.010617951 0.29071432 -306.30797 0 1304400 -306.30797 -306.30797 0.54628716 0.65039699 0.26438156 0.72408293 -306.30797 0 1304500 -306.30797 -306.30797 0.13432853 0.09162641 0.12717327 0.18418592 -306.30797 0 1304600 -306.30797 -306.30797 -0.39365507 -0.29834064 -0.18960588 -0.69301868 -306.30797 0 1304700 -306.30797 -306.30797 -0.012822885 -0.019159933 -0.00080858838 -0.018500133 -306.30797 0 1304800 -306.30797 -306.30797 -0.003744366 0.00094215983 -0.0061184251 -0.0060568327 -306.30797 0 1304844 -306.30797 -306.30797 -0.024808139 -0.062589726 0.0022552186 -0.014089911 -306.30797 0 Loop time of 0.570063 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307927904 -306.30797078 -306.30797078 Force two-norm initial, final = 0.0961382 7.89859e-05 Force max component initial, final = 0.091555 7.42422e-05 Final line search alpha, max atom move = 1 7.42422e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49724 | 0.49724 | 0.49724 | 0.0 | 87.23 Neigh | 0.0085576 | 0.0085576 | 0.0085576 | 0.0 | 1.50 Comm | 0.015761 | 0.015761 | 0.015761 | 0.0 | 2.76 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.04777 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1304844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304844 -306.30745 -306.30745 -23.481134 -89.408452 29.264525 -10.299475 -306.30745 0 1304900 -306.30758 -306.30758 1.9941922 0.15335931 2.782949 3.0462682 -306.30758 0 1305000 -306.30758 -306.30758 1.2172301 1.469166 2.123515 0.059009448 -306.30758 0 1305100 -306.30758 -306.30758 0.3618481 -0.16590774 0.79955303 0.45189902 -306.30758 0 1305200 -306.30758 -306.30758 0.75224861 0.70321267 0.83871382 0.71481933 -306.30758 0 1305300 -306.30758 -306.30758 0.096927704 0.099344231 0.10627906 0.085159821 -306.30758 0 1305366 -306.30758 -306.30758 -0.016571787 -0.022195053 -0.011681581 -0.015838727 -306.30758 0 Loop time of 0.445333 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.307448622 -306.307582282 -306.307582282 Force two-norm initial, final = 0.120134 4.37723e-05 Force max component initial, final = 0.106048 2.63279e-05 Final line search alpha, max atom move = 1 2.63279e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38774 | 0.38774 | 0.38774 | 0.0 | 87.07 Neigh | 0.0068207 | 0.0068207 | 0.0068207 | 0.0 | 1.53 Comm | 0.012425 | 0.012425 | 0.012425 | 0.0 | 2.79 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.03781 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1305366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305366 -306.30894 -306.30894 -62.249242 -141.8667 46.29126 -91.172287 -306.30894 0 1305400 -306.30934 -306.30934 17.764916 28.513175 7.3587379 17.422835 -306.30934 0 1305500 -306.30936 -306.30936 0.59253644 0.5203477 1.0411127 0.21614892 -306.30936 0 1305600 -306.30936 -306.30936 -0.066116521 -0.10602322 -0.070499155 -0.021827191 -306.30936 0 1305700 -306.30936 -306.30936 -0.19074874 -0.23303066 -0.12590242 -0.21331312 -306.30936 0 1305800 -306.30936 -306.30936 0.00031151947 0.00088351273 0.00071582514 -0.00066477946 -306.30936 0 1305900 -306.30936 -306.30936 -4.1441817e-05 -0.00028255259 0.00034016769 -0.00018194055 -306.30936 0 1305902 -306.30936 -306.30936 -1.7953726e-06 -8.8287431e-06 -7.8832062e-06 1.1325832e-05 -306.30936 0 Loop time of 0.460896 on 1 procs for 536 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 = -306.308940829 -306.309362123 -306.309362123 Force two-norm initial, final = 0.218522 9.48988e-08 Force max component initial, final = 0.168261 1.77825e-08 Final line search alpha, max atom move = 1 1.77825e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40378 | 0.40378 | 0.40378 | 0.0 | 87.61 Neigh | 0.0031817 | 0.0031817 | 0.0031817 | 0.0 | 0.69 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 2.79 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.09 Other | | 0.04054 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1305902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305902 -306.31375 -306.31375 -90.839616 -170.11753 64.658111 -167.05943 -306.31375 0 1306000 -306.31461 -306.31461 -5.6872995 -3.8859876 -6.7198351 -6.4560757 -306.31461 0 1306100 -306.31462 -306.31462 -0.074745364 -0.8404216 0.031471712 0.58471379 -306.31462 0 1306200 -306.31462 -306.31462 -0.0020029552 0.071288987 -0.036952247 -0.040345605 -306.31462 0 1306300 -306.31462 -306.31462 -0.022016703 0.034496725 -0.071568659 -0.028978175 -306.31462 0 1306400 -306.31462 -306.31462 -1.506641e-06 0.00031304436 -0.00024962834 -6.7935943e-05 -306.31462 0 1306500 -306.31462 -306.31462 4.3726317e-07 -1.3487946e-07 -1.9146331e-08 1.4658153e-06 -306.31462 0 1306508 -306.31462 -306.31462 1.1714227e-07 -1.1110151e-07 1.3796027e-06 -9.1707442e-07 -306.31462 0 Loop time of 0.535241 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313750175 -306.314617399 -306.314617399 Force two-norm initial, final = 0.30734 4.79139e-09 Force max component initial, final = 0.201742 1.63545e-09 Final line search alpha, max atom move = 1 1.63545e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45454 | 0.45454 | 0.45454 | 0.0 | 84.92 Neigh | 0.017946 | 0.017946 | 0.017946 | 0.0 | 3.35 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 2.96 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.04628 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1306508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306508 -306.32281 -306.32281 -111.65727 -177.03463 82.70332 -240.6405 -306.32281 0 1306600 -306.32425 -306.32425 -3.6841505 -3.3522569 -4.2237859 -3.4764086 -306.32425 0 1306700 -306.32426 -306.32426 0.0013286137 0.14031329 0.085313734 -0.22164118 -306.32426 0 1306800 -306.32426 -306.32426 -0.0069747843 -0.29409956 0.20211739 0.071057819 -306.32426 0 1306900 -306.32426 -306.32426 0.0099149968 0.025738124 0.034928927 -0.03092206 -306.32426 0 1307000 -306.32426 -306.32426 -0.00025211386 -0.0014356854 0.0042547198 -0.003575376 -306.32426 0 1307072 -306.32426 -306.32426 -0.00012531133 0.00090282947 -0.00059008294 -0.00068868053 -306.32426 0 Loop time of 0.484665 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.322814603 -306.324258691 -306.324258691 Force two-norm initial, final = 0.384978 1.60481e-06 Force max component initial, final = 0.285321 1.07043e-06 Final line search alpha, max atom move = 1 1.07043e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40738 | 0.40738 | 0.40738 | 0.0 | 84.05 Neigh | 0.022169 | 0.022169 | 0.022169 | 0.0 | 4.57 Comm | 0.014262 | 0.014262 | 0.014262 | 0.0 | 2.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.10 Other | | 0.04029 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1307072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307072 -306.33686 -306.33686 -125.60097 -158.38054 93.14096 -311.56333 -306.33686 0 1307100 -306.33874 -306.33874 35.194443 13.171082 20.553782 71.858464 -306.33874 0 1307200 -306.33897 -306.33897 10.94427 9.1780987 14.525417 9.1292956 -306.33897 0 1307300 -306.33898 -306.33898 0.96238786 1.2931832 -0.42370223 2.0176826 -306.33898 0 1307400 -306.33898 -306.33898 0.58563127 0.13895974 1.198694 0.41924003 -306.33898 0 1307500 -306.33898 -306.33898 -0.049360324 -0.1838097 0.097096968 -0.061368237 -306.33898 0 1307600 -306.33898 -306.33898 -0.045707138 -0.019820764 -0.0094451433 -0.10785551 -306.33898 0 1307700 -306.33898 -306.33898 -0.018895152 -0.084871873 0.036706577 -0.008520161 -306.33898 0 1307702 -306.33898 -306.33898 -0.027292042 -0.024084663 -0.038315198 -0.019476264 -306.33898 0 Loop time of 0.577833 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.336864912 -306.338979506 -306.338979506 Force two-norm initial, final = 0.448976 7.43175e-05 Force max component initial, final = 0.369324 4.53931e-05 Final line search alpha, max atom move = 1 4.53931e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4844 | 0.4844 | 0.4844 | 0.0 | 83.83 Neigh | 0.025961 | 0.025961 | 0.025961 | 0.0 | 4.49 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 3.03 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.10 Other | | 0.04923 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1307702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307702 -306.35681 -306.35681 -135.38591 -118.00775 89.736318 -377.88631 -306.35681 0 1307800 -306.3596 -306.3596 -17.226607 -14.428469 -12.528262 -24.723091 -306.3596 0 1307900 -306.35963 -306.35963 0.24501391 0.20447534 0.18781805 0.34274834 -306.35963 0 1308000 -306.35963 -306.35963 -0.32195695 -0.37585382 -0.26873187 -0.32128516 -306.35963 0 1308100 -306.35963 -306.35963 -0.034951917 -0.13825674 0.38914597 -0.35574498 -306.35963 0 1308200 -306.35963 -306.35963 0.0040042129 0.0055582297 -0.0021205974 0.0085750063 -306.35963 0 1308300 -306.35963 -306.35963 -0.0033064123 -0.029374197 0.018239678 0.001215282 -306.35963 0 1308400 -306.35963 -306.35963 -0.0012359207 -0.00088739773 -0.002463646 -0.00035671828 -306.35963 0 1308500 -306.35963 -306.35963 -6.0420063e-06 -0.00011307883 4.4559117e-05 5.0393699e-05 -306.35963 0 1308600 -306.35963 -306.35963 2.651286e-07 2.8510867e-07 2.3278914e-07 2.7748798e-07 -306.35963 0 1308671 -306.35963 -306.35963 1.8434694e-08 1.555705e-08 1.9093614e-08 2.0653419e-08 -306.35963 0 Loop time of 0.83953 on 1 procs for 969 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356805103 -306.359628081 -306.359628081 Force two-norm initial, final = 0.503403 4.64021e-11 Force max component initial, final = 0.447816 2.44799e-11 Final line search alpha, max atom move = 1 2.44799e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71601 | 0.71601 | 0.71601 | 0.0 | 85.29 Neigh | 0.026839 | 0.026839 | 0.026839 | 0.0 | 3.20 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 2.86 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.07168 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1308671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308671 -306.38344 -306.38344 -143.70612 -68.940289 72.086826 -434.26489 -306.38344 0 1308700 -306.38639 -306.38639 29.666826 4.4507245 40.00479 44.544963 -306.38639 0 1308800 -306.38688 -306.38688 9.9208016 7.3083536 9.249194 13.204857 -306.38688 0 1308900 -306.38689 -306.38689 -0.44953241 -2.4886452 0.26034924 0.87969871 -306.38689 0 1309000 -306.38689 -306.38689 -0.013643452 -0.015863368 -0.13457189 0.1095049 -306.38689 0 1309100 -306.38689 -306.38689 -0.0017084277 -0.0013244677 -0.0016438481 -0.0021569675 -306.38689 0 1309200 -306.38689 -306.38689 -1.5622265e-06 -3.4821769e-06 1.3215524e-06 -2.5260552e-06 -306.38689 0 1309300 -306.38689 -306.38689 -6.5959265e-09 5.1016726e-08 -7.3266506e-08 2.4620005e-09 -306.38689 0 1309400 -306.38689 -306.38689 4.5421655e-09 1.7084745e-09 2.5688623e-09 9.3491598e-09 -306.38689 0 1309443 -306.38689 -306.38689 1.2578276e-09 4.7235136e-10 1.6124386e-09 1.6886927e-09 -306.38689 0 Loop time of 0.68593 on 1 procs for 772 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383438333 -306.386885762 -306.386885762 Force two-norm initial, final = 0.551271 3.29427e-12 Force max component initial, final = 0.514464 2.00107e-12 Final line search alpha, max atom move = 1 2.00107e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57733 | 0.57733 | 0.57733 | 0.0 | 84.17 Neigh | 0.028865 | 0.028865 | 0.028865 | 0.0 | 4.21 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 2.92 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.05887 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1309443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309443 -306.41661 -306.41661 -154.81125 -36.425043 44.455481 -472.46419 -306.41661 0 1309500 -306.42016 -306.42016 -48.914561 -32.812137 -30.602773 -83.328772 -306.42016 0 1309600 -306.42039 -306.42039 -2.2473538 -4.2572157 -2.7924733 0.30762758 -306.42039 0 1309700 -306.4204 -306.4204 -0.68895107 -0.23014918 -0.5520924 -1.2846116 -306.4204 0 1309800 -306.4204 -306.4204 -0.0062176202 -2.020567 -1.4578191 3.4597333 -306.4204 0 1309900 -306.4204 -306.4204 0.0065328413 0.019628555 0.068684811 -0.068714842 -306.4204 0 1310000 -306.4204 -306.4204 0.00052568472 0.00078636621 0.00051495598 0.00027573197 -306.4204 0 1310100 -306.4204 -306.4204 0.00020340533 0.000235864 0.00020456794 0.00016978404 -306.4204 0 1310200 -306.4204 -306.4204 2.3064374e-07 2.0836697e-06 -2.3173372e-06 9.2559876e-07 -306.4204 0 1310300 -306.4204 -306.4204 -8.3357198e-09 1.7915216e-08 1.8484206e-09 -4.4770796e-08 -306.4204 0 1310400 -306.4204 -306.4204 -7.2830104e-10 1.6728262e-09 -5.5952596e-09 1.7375303e-09 -306.4204 0 1310474 -306.4204 -306.4204 4.8206955e-09 1.5346154e-09 5.3513e-09 7.576171e-09 -306.4204 0 Loop time of 0.909236 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.416610475 -306.420396627 -306.420396627 Force two-norm initial, final = 0.586766 1.14476e-11 Force max component initial, final = 0.559523 8.97496e-12 Final line search alpha, max atom move = 1 8.97496e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77438 | 0.77438 | 0.77438 | 0.0 | 85.17 Neigh | 0.029062 | 0.029062 | 0.029062 | 0.0 | 3.20 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 2.88 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.10 Other | | 0.07859 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1310474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310474 -306.45416 -306.45416 -164.55784 -26.946701 11.293999 -478.02082 -306.45416 0 1310500 -306.4572 -306.4572 -24.450225 -19.340903 -32.158208 -21.851563 -306.4572 0 1310600 -306.45769 -306.45769 -7.0584577 -8.7082223 -16.689592 4.2224411 -306.45769 0 1310700 -306.45773 -306.45773 -1.8900318 -3.3979528 -2.8057558 0.5336131 -306.45773 0 1310800 -306.45773 -306.45773 -0.63749776 -1.2292037 -0.77414742 0.09085784 -306.45773 0 1310900 -306.45773 -306.45773 -0.0061158607 -0.02890939 0.0082971233 0.0022646848 -306.45773 0 1311000 -306.45773 -306.45773 -0.0001728868 -0.00021098455 -0.00015176582 -0.00015591003 -306.45773 0 1311100 -306.45773 -306.45773 -1.6734966e-06 -8.2590241e-06 1.1288674e-06 2.1096668e-06 -306.45773 0 1311200 -306.45773 -306.45773 -8.781353e-09 -1.5127917e-08 -2.2763019e-08 1.1546878e-08 -306.45773 0 1311279 -306.45773 -306.45773 -4.5881706e-09 -9.8718004e-09 -3.7540422e-09 -1.3866923e-10 -306.45773 0 Loop time of 0.731697 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.45416357 -306.457726823 -306.457726823 Force two-norm initial, final = 0.588203 1.38504e-11 Force max component initial, final = 0.565897 1.16809e-11 Final line search alpha, max atom move = 1 1.16809e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61142 | 0.61142 | 0.61142 | 0.0 | 83.56 Neigh | 0.03566 | 0.03566 | 0.03566 | 0.0 | 4.87 Comm | 0.022011 | 0.022011 | 0.022011 | 0.0 | 3.01 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.06173 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311279 -306.49159 -306.49159 -158.95915 -23.898412 -20.945934 -432.03311 -306.49159 0 1311300 -306.4937 -306.4937 -21.378437 -120.14863 15.767277 40.246045 -306.4937 0 1311400 -306.4942 -306.4942 11.000808 7.1394064 15.879051 9.9839681 -306.4942 0 1311500 -306.49422 -306.49422 -0.17992606 -0.15098183 -0.090215524 -0.29858081 -306.49422 0 1311600 -306.49422 -306.49422 0.13196292 -0.091758662 0.72372812 -0.2360807 -306.49422 0 1311700 -306.49422 -306.49422 0.00086202865 -0.036013655 0.030849186 0.0077505557 -306.49422 0 1311800 -306.49422 -306.49422 -4.8217093e-06 -1.2127005e-05 -0.0001606686 0.00015833047 -306.49422 0 1311884 -306.49422 -306.49422 3.1599738e-07 2.4702264e-07 5.3602898e-07 1.649405e-07 -306.49422 0 Loop time of 0.545916 on 1 procs for 605 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.491594958 -306.494219622 -306.494219622 Force two-norm initial, final = 0.530001 2.37022e-09 Force max component initial, final = 0.511272 6.34072e-10 Final line search alpha, max atom move = 1 6.34072e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45569 | 0.45569 | 0.45569 | 0.0 | 83.47 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 4.97 Comm | 0.016523 | 0.016523 | 0.016523 | 0.0 | 3.03 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.04593 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1311884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311884 -306.52265 -306.52265 -133.90377 -26.183263 -46.845591 -328.68246 -306.52265 0 1311900 -306.5237 -306.5237 11.656962 -23.795978 35.892139 22.874725 -306.5237 0 1312000 -306.52397 -306.52397 -0.68981582 -1.0179822 -0.33076273 -0.72070257 -306.52397 0 1312100 -306.52397 -306.52397 1.6780982 1.9120938 1.8186617 1.3035389 -306.52397 0 1312200 -306.52397 -306.52397 -0.14146636 -0.36390048 -0.21119951 0.15070089 -306.52397 0 1312300 -306.52397 -306.52397 -0.00035983999 0.0007642354 -0.00020248292 -0.0016412724 -306.52397 0 1312400 -306.52397 -306.52397 -0.00031551289 -0.00038647058 -0.00025845257 -0.00030161553 -306.52397 0 1312500 -306.52397 -306.52397 -2.0052002e-07 -1.7746627e-06 7.7270092e-08 1.0958325e-06 -306.52397 0 1312600 -306.52397 -306.52397 -9.8466652e-08 -7.0747819e-08 -1.1498462e-07 -1.0966751e-07 -306.52397 0 1312674 -306.52397 -306.52397 2.8657651e-09 7.7334795e-09 7.4616273e-09 -6.5978116e-09 -306.52397 0 Loop time of 0.683501 on 1 procs for 790 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.522648447 -306.523972223 -306.523972223 Force two-norm initial, final = 0.405319 1.60308e-11 Force max component initial, final = 0.388845 9.14579e-12 Final line search alpha, max atom move = 1 9.14579e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58432 | 0.58432 | 0.58432 | 0.0 | 85.49 Neigh | 0.019773 | 0.019773 | 0.019773 | 0.0 | 2.89 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 2.93 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.10 Other | | 0.05854 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312674 -306.5415 -306.5415 -96.438677 -35.20071 -67.830581 -186.28474 -306.5415 0 1312700 -306.54178 -306.54178 -39.226412 -20.304827 -61.928057 -35.446353 -306.54178 0 1312800 -306.54183 -306.54183 -0.68933088 0.69793808 -2.7150882 -0.0508425 -306.54183 0 1312900 -306.54183 -306.54183 -0.064326974 -0.018577343 -0.1027464 -0.071657181 -306.54183 0 1313000 -306.54183 -306.54183 -0.13443511 -0.1444076 -0.18762958 -0.07126815 -306.54183 0 1313100 -306.54183 -306.54183 7.6841826e-05 -0.0048491464 -0.035795082 0.040874754 -306.54183 0 1313200 -306.54183 -306.54183 0.084202824 0.088244723 0.09222019 0.072143558 -306.54183 0 1313300 -306.54183 -306.54183 -0.00011653169 0.0001816031 0.00019429028 -0.00072548845 -306.54183 0 1313400 -306.54183 -306.54183 1.4133951e-05 0.00199567 -0.00079779385 -0.0011554743 -306.54183 0 1313500 -306.54183 -306.54183 5.1113732e-08 -5.9361557e-09 1.6616813e-07 -6.8907739e-09 -306.54183 0 1313600 -306.54183 -306.54183 -5.978482e-09 9.1450786e-09 -1.8037179e-08 -9.0433453e-09 -306.54183 0 1313630 -306.54183 -306.54183 -3.9856645e-09 -3.9462441e-09 -4.2511738e-09 -3.7595756e-09 -306.54183 0 Loop time of 0.827155 on 1 procs for 956 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.541504725 -306.541834529 -306.541834529 Force two-norm initial, final = 0.242201 9.07791e-12 Force max component initial, final = 0.220332 5.0275e-12 Final line search alpha, max atom move = 1 5.0275e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71287 | 0.71287 | 0.71287 | 0.0 | 86.18 Neigh | 0.017116 | 0.017116 | 0.017116 | 0.0 | 2.07 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 2.91 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.10 Other | | 0.07206 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1313630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313630 -306.54522 -306.54522 -55.338953 -47.675394 -86.272101 -32.069366 -306.54522 0 1313700 -306.54527 -306.54527 0.16098177 0.78214462 -0.046446502 -0.25275279 -306.54527 0 1313800 -306.54527 -306.54527 -0.30782012 -0.31299698 -0.27135682 -0.33910658 -306.54527 0 1313900 -306.54527 -306.54527 0.088843931 0.093229875 0.080456951 0.092844968 -306.54527 0 1314000 -306.54527 -306.54527 -3.8080387e-05 -0.0007271377 -0.00046649988 0.0010793964 -306.54527 0 1314016 -306.54527 -306.54527 -0.00064435022 -0.00069156272 0.00034541648 -0.0015869044 -306.54527 0 Loop time of 0.312687 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.545215176 -306.545269094 -306.545269094 Force two-norm initial, final = 0.125365 2.09415e-06 Force max component initial, final = 0.102025 1.87652e-06 Final line search alpha, max atom move = 1 1.87652e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27377 | 0.27377 | 0.27377 | 0.0 | 87.55 Neigh | 0.0031121 | 0.0031121 | 0.0031121 | 0.0 | 1.00 Comm | 0.0086801 | 0.0086801 | 0.0086801 | 0.0 | 2.78 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.10 Other | | 0.02674 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1314016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314016 -306.53448 -306.53448 -15.742461 -55.994371 -101.96586 110.73285 -306.53448 0 1314100 -306.53493 -306.53493 -1.1685185 -1.2282421 -1.1772374 -1.100076 -306.53493 0 1314200 -306.53493 -306.53493 0.31499323 -0.32297928 0.48355371 0.78440525 -306.53493 0 1314300 -306.53493 -306.53493 0.8648169 1.0749915 0.77271479 0.74674441 -306.53493 0 1314400 -306.53493 -306.53493 0.16754746 0.16726709 0.13217505 0.20320024 -306.53493 0 1314500 -306.53493 -306.53493 0.015919871 0.013731947 0.014724385 0.019303282 -306.53493 0 1314600 -306.53493 -306.53493 -0.0012058374 -0.0029809376 -0.0038273709 0.0031907964 -306.53493 0 1314700 -306.53493 -306.53493 -0.0023646029 -0.0026512433 -0.002534706 -0.0019078593 -306.53493 0 1314800 -306.53493 -306.53493 -2.5931558e-07 4.4559234e-06 -4.6020841e-06 -6.3178604e-07 -306.53493 0 1314878 -306.53493 -306.53493 5.7831629e-09 9.0613316e-09 -1.7244542e-08 2.5532699e-08 -306.53493 0 Loop time of 0.744014 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.534484398 -306.534934669 -306.534934669 Force two-norm initial, final = 0.204387 8.0227e-11 Force max component initial, final = 0.130944 3.01872e-11 Final line search alpha, max atom move = 1 3.01872e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64278 | 0.64278 | 0.64278 | 0.0 | 86.39 Neigh | 0.013904 | 0.013904 | 0.013904 | 0.0 | 1.87 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.80 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.10 Other | | 0.06557 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314878 -306.51284 -306.51284 23.00262 -46.766526 -112.67587 228.45025 -306.51284 0 1314900 -306.51392 -306.51392 0.58763565 5.0928724 -10.954565 7.6245997 -306.51392 0 1315000 -306.51402 -306.51402 -1.5496741 2.5379594 -0.76811121 -6.4188704 -306.51402 0 1315100 -306.51402 -306.51402 0.44494378 -0.074968557 0.2509322 1.1588677 -306.51402 0 1315200 -306.51402 -306.51402 -0.030146639 -0.040487626 -0.018486351 -0.031465941 -306.51402 0 1315212 -306.51402 -306.51402 -0.00065674795 -0.0013475625 -0.0021775894 0.001554908 -306.51402 0 Loop time of 0.291298 on 1 procs for 334 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.51283875 -306.514022606 -306.514022606 Force two-norm initial, final = 0.32844 1.35371e-05 Force max component initial, final = 0.270146 2.84843e-06 Final line search alpha, max atom move = 1 2.84843e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23965 | 0.23965 | 0.23965 | 0.0 | 82.27 Neigh | 0.019072 | 0.019072 | 0.019072 | 0.0 | 6.55 Comm | 0.0088129 | 0.0088129 | 0.0088129 | 0.0 | 3.03 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.10 Other | | 0.0234 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1315212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315212 -306.48482 -306.48482 72.709103 9.562415 -115.08262 323.64751 -306.48482 0 1315300 -306.48675 -306.48675 -1.034476 -0.93618565 -1.0336704 -1.1335721 -306.48675 0 1315400 -306.48676 -306.48676 -0.22124221 0.35598661 0.44339818 -1.4631114 -306.48676 0 1315500 -306.48676 -306.48676 -0.11001529 -0.12482077 -0.071725412 -0.1334997 -306.48676 0 1315600 -306.48676 -306.48676 -0.00708469 0.011553234 -0.013348613 -0.01945869 -306.48676 0 1315700 -306.48676 -306.48676 0.00028930457 0.00068620285 0.00010376198 7.794888e-05 -306.48676 0 1315800 -306.48676 -306.48676 -1.0681596e-05 -1.0404327e-05 -1.1552933e-05 -1.0087527e-05 -306.48676 0 1315900 -306.48676 -306.48676 7.2140221e-09 -1.9946033e-08 -1.7238421e-09 4.3311941e-08 -306.48676 0 1316000 -306.48676 -306.48676 -6.0657796e-09 -9.7940632e-09 -8.4772331e-09 7.3957397e-11 -306.48676 0 1316010 -306.48676 -306.48676 -7.695372e-09 -2.1144755e-08 -1.2667753e-08 1.0726392e-08 -306.48676 0 Loop time of 0.715611 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 = -306.484823586 -306.48676418 -306.48676418 Force two-norm initial, final = 0.43304 3.26667e-11 Force max component initial, final = 0.38274 2.50093e-11 Final line search alpha, max atom move = 1 2.50093e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60956 | 0.60956 | 0.60956 | 0.0 | 85.18 Neigh | 0.022738 | 0.022738 | 0.022738 | 0.0 | 3.18 Comm | 0.020583 | 0.020583 | 0.020583 | 0.0 | 2.88 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.06187 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316010 -306.45459 -306.45459 125.41877 93.885742 -108.51316 390.88372 -306.45459 0 1316100 -306.45701 -306.45701 -31.904536 -34.513663 -27.021979 -34.177966 -306.45701 0 1316200 -306.45705 -306.45705 -0.27180362 -0.13495616 -0.53992882 -0.14052587 -306.45705 0 1316300 -306.45705 -306.45705 -0.25464316 -0.4184458 -0.13778594 -0.20769774 -306.45705 0 1316400 -306.45705 -306.45705 -0.043995183 0.041593451 -0.080357685 -0.093221314 -306.45705 0 1316500 -306.45705 -306.45705 -0.061119788 -0.087309783 -0.035345082 -0.060704499 -306.45705 0 1316600 -306.45705 -306.45705 -0.00015265241 0.00020896715 -0.00055724713 -0.00010967725 -306.45705 0 1316700 -306.45705 -306.45705 0.0001048089 0.00033086963 -0.00022176277 0.00020531983 -306.45705 0 1316800 -306.45705 -306.45705 1.7210019e-06 1.5690091e-06 1.4992809e-06 2.0947156e-06 -306.45705 0 1316807 -306.45705 -306.45705 -2.0100211e-05 -2.6199767e-05 -2.0890007e-05 -1.321086e-05 -306.45705 0 Loop time of 0.697678 on 1 procs for 797 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 = -306.454591745 -306.457053673 -306.457053673 Force two-norm initial, final = 0.519724 4.26781e-08 Force max component initial, final = 0.46231 3.09914e-08 Final line search alpha, max atom move = 1 3.09914e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58497 | 0.58497 | 0.58497 | 0.0 | 83.85 Neigh | 0.032569 | 0.032569 | 0.032569 | 0.0 | 4.67 Comm | 0.02097 | 0.02097 | 0.02097 | 0.0 | 3.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.05833 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1316807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316807 -306.42539 -306.42539 164.62266 169.01734 -95.22429 420.07492 -306.42539 0 1316900 -306.42794 -306.42794 13.306296 6.9582956 12.425116 20.535475 -306.42794 0 1317000 -306.42797 -306.42797 1.7467747 3.0413059 -0.40404919 2.6030675 -306.42797 0 1317100 -306.42797 -306.42797 0.85181857 1.6148889 0.91060654 0.029960288 -306.42797 0 1317200 -306.42797 -306.42797 -0.1286134 -0.052125105 -0.27900216 -0.054712927 -306.42797 0 1317300 -306.42797 -306.42797 0.0019199217 0.0007088184 -0.0072406506 0.012291597 -306.42797 0 1317400 -306.42797 -306.42797 -0.0088341333 -0.002946283 -0.0091448651 -0.014411252 -306.42797 0 1317500 -306.42797 -306.42797 -0.00095883854 -0.00046092108 -0.0013323088 -0.0010832858 -306.42797 0 1317600 -306.42797 -306.42797 1.0935218e-08 3.5002754e-08 -1.6280835e-08 1.4083734e-08 -306.42797 0 1317700 -306.42797 -306.42797 3.0958285e-11 -5.636734e-10 -3.9395945e-10 1.0505077e-09 -306.42797 0 1317800 -306.42797 -306.42797 3.4532684e-09 3.3144228e-09 4.2878832e-09 2.7574992e-09 -306.42797 0 1317836 -306.42797 -306.42797 -1.4739379e-09 -1.5941929e-11 -1.5453907e-09 -2.860481e-09 -306.42797 0 Loop time of 0.886073 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.425385738 -306.427968965 -306.427968965 Force two-norm initial, final = 0.572366 4.8484e-12 Force max component initial, final = 0.496933 3.38336e-12 Final line search alpha, max atom move = 1 3.38336e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76306 | 0.76306 | 0.76306 | 0.0 | 86.12 Neigh | 0.021168 | 0.021168 | 0.021168 | 0.0 | 2.39 Comm | 0.024808 | 0.024808 | 0.024808 | 0.0 | 2.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07598 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1317836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317836 -306.39933 -306.39933 193.60176 232.22439 -75.789175 424.37007 -306.39933 0 1317900 -306.40168 -306.40168 13.80569 1.520894 -3.5067907 43.402968 -306.40168 0 1318000 -306.40174 -306.40174 -0.2449535 -0.52065146 -1.0503256 0.83611657 -306.40174 0 1318100 -306.40174 -306.40174 0.24672318 -0.26904526 0.30870569 0.70050913 -306.40174 0 1318200 -306.40174 -306.40174 -0.00034203889 -0.0046537764 0.0073281718 -0.0037005121 -306.40174 0 1318300 -306.40174 -306.40174 -8.9929169e-05 -6.3261945e-05 -0.00012001039 -8.6515176e-05 -306.40174 0 1318315 -306.40174 -306.40174 0.0015978583 0.0016281149 0.0012981885 0.0018672715 -306.40174 0 Loop time of 0.40658 on 1 procs for 479 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.399331255 -306.401741005 -306.401741005 Force two-norm initial, final = 0.600252 3.31586e-06 Force max component initial, final = 0.502138 2.2093e-06 Final line search alpha, max atom move = 1 2.2093e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3439 | 0.3439 | 0.3439 | 0.0 | 84.58 Neigh | 0.016427 | 0.016427 | 0.016427 | 0.0 | 4.04 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 3.00 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.09 Other | | 0.03361 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1318315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318315 -306.37765 -306.37765 213.24955 276.20895 -55.860533 419.40022 -306.37765 0 1318400 -306.3797 -306.3797 26.541685 18.084581 34.676275 26.8642 -306.3797 0 1318500 -306.37974 -306.37974 -0.022993444 0.35734279 -0.10733491 -0.31898822 -306.37974 0 1318600 -306.37974 -306.37974 0.13719386 0.17233236 0.22742326 0.011825977 -306.37974 0 1318700 -306.37974 -306.37974 -0.96134981 -1.1742711 -1.0376034 -0.67217493 -306.37974 0 1318800 -306.37974 -306.37974 0.010946244 0.012720092 0.010417224 0.0097014153 -306.37974 0 1318900 -306.37974 -306.37974 0.0014940997 0.0044832441 0.0016391485 -0.0016400934 -306.37974 0 1319000 -306.37974 -306.37974 0.00022150676 -5.6563188e-05 0.0001722326 0.00054885087 -306.37974 0 1319100 -306.37974 -306.37974 3.0563063e-09 1.8682182e-08 -1.4404006e-09 -8.0728622e-09 -306.37974 0 1319200 -306.37974 -306.37974 2.2782573e-08 4.6812107e-08 4.6906085e-09 1.6845002e-08 -306.37974 0 1319249 -306.37974 -306.37974 -7.8575282e-09 -8.8382977e-09 -6.8037618e-09 -7.9305252e-09 -306.37974 0 Loop time of 0.82297 on 1 procs for 934 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.377651555 -306.379742985 -306.379742985 Force two-norm initial, final = 0.613791 1.9991e-11 Force max component initial, final = 0.496402 1.04616e-11 Final line search alpha, max atom move = 1 1.04616e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7117 | 0.7117 | 0.7117 | 0.0 | 86.48 Neigh | 0.01592 | 0.01592 | 0.01592 | 0.0 | 1.93 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 2.87 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.09 Other | | 0.07077 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1319249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319249 -306.36087 -306.36087 214.66068 278.71629 -37.359297 402.62504 -306.36087 0 1319300 -306.36245 -306.36245 -3.1755258 -2.4092731 -2.9727597 -4.1445447 -306.36245 0 1319400 -306.36253 -306.36253 -0.28648571 -0.97226195 0.54375701 -0.43095219 -306.36253 0 1319500 -306.36253 -306.36253 -0.40908563 -0.25267706 -1.2231237 0.24854386 -306.36253 0 1319600 -306.36253 -306.36253 0.45516795 0.49135039 0.54752611 0.32662735 -306.36253 0 1319700 -306.36253 -306.36253 -0.078602271 -0.14206449 -0.15313871 0.059396379 -306.36253 0 1319800 -306.36253 -306.36253 -0.070851636 -0.073740397 -0.081575181 -0.05723933 -306.36253 0 1319857 -306.36253 -306.36253 -0.0032552191 0.0037397788 0.0059796558 -0.019485092 -306.36253 0 Loop time of 0.528529 on 1 procs for 608 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 = -306.360867232 -306.362532217 -306.362532217 Force two-norm initial, final = 0.592273 4.52892e-05 Force max component initial, final = 0.476702 2.30698e-05 Final line search alpha, max atom move = 1 2.30698e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43886 | 0.43886 | 0.43886 | 0.0 | 83.03 Neigh | 0.030904 | 0.030904 | 0.030904 | 0.0 | 5.85 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 3.07 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.10 Other | | 0.04196 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1319857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319857 -306.34894 -306.34894 193.16069 233.76902 -16.314855 362.02791 -306.34894 0 1319900 -306.34995 -306.34995 -22.896066 -21.585056 -34.032247 -13.070894 -306.34995 0 1320000 -306.35007 -306.35007 -2.5733909 -2.3077623 -3.2763353 -2.136075 -306.35007 0 1320100 -306.35007 -306.35007 0.38820336 0.22458797 0.52666184 0.41336028 -306.35007 0 1320200 -306.35007 -306.35007 0.2976535 0.02156958 0.494784 0.37660691 -306.35007 0 1320263 -306.35007 -306.35007 0.051861236 0.054537261 0.03623795 0.064808496 -306.35007 0 Loop time of 0.404855 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.348935838 -306.350072068 -306.350072068 Force two-norm initial, final = 0.517395 0.000135617 Force max component initial, final = 0.42878 7.67565e-05 Final line search alpha, max atom move = 1 7.67565e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32133 | 0.32133 | 0.32133 | 0.0 | 79.37 Neigh | 0.037446 | 0.037446 | 0.037446 | 0.0 | 9.25 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 3.09 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.09 Other | | 0.03315 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1320263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320263 -306.34105 -306.34105 145.75282 141.81376 5.4849605 289.95972 -306.34105 0 1320300 -306.34153 -306.34153 -9.4971946 6.4179425 -0.88573248 -34.023794 -306.34153 0 1320400 -306.34164 -306.34164 1.8705824 1.1332909 2.8457219 1.6327343 -306.34164 0 1320500 -306.34164 -306.34164 0.53929527 0.89530135 0.5752083 0.14737617 -306.34164 0 1320600 -306.34164 -306.34164 -0.011623415 -0.0041556249 -0.012339879 -0.01837474 -306.34164 0 1320700 -306.34164 -306.34164 -0.00010399696 -1.0607827e-05 -8.7681399e-05 -0.00021370166 -306.34164 0 1320800 -306.34164 -306.34164 3.2290107e-05 3.1079066e-05 3.5274426e-05 3.0516829e-05 -306.34164 0 1320900 -306.34164 -306.34164 -2.3241734e-07 -2.4291398e-07 -2.1972486e-07 -2.3461317e-07 -306.34164 0 1320938 -306.34164 -306.34164 2.2146739e-07 -2.5949903e-07 4.7839789e-07 4.455033e-07 -306.34164 0 Loop time of 0.623105 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 = -306.341051625 -306.341638505 -306.341638505 Force two-norm initial, final = 0.385728 8.35854e-10 Force max component initial, final = 0.343529 5.66994e-10 Final line search alpha, max atom move = 1 5.66994e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52119 | 0.52119 | 0.52119 | 0.0 | 83.64 Neigh | 0.029939 | 0.029939 | 0.029939 | 0.0 | 4.80 Comm | 0.018252 | 0.018252 | 0.018252 | 0.0 | 2.93 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.05298 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1320938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320938 -306.33602 -306.33602 84.857404 25.203473 27.305724 202.06301 -306.33602 0 1321000 -306.33622 -306.33622 -24.701011 -29.561294 -29.757049 -14.78469 -306.33622 0 1321100 -306.33624 -306.33624 0.031305911 0.1761532 0.078855132 -0.1610906 -306.33624 0 1321200 -306.33624 -306.33624 0.0001426071 -0.075376709 0.088911769 -0.013107239 -306.33624 0 1321300 -306.33624 -306.33624 0.0088302007 0.0095511706 0.0074917582 0.0094476733 -306.33624 0 1321400 -306.33624 -306.33624 1.971499e-06 -3.2111247e-05 5.6552905e-05 -1.8527161e-05 -306.33624 0 1321500 -306.33624 -306.33624 7.3248032e-08 9.9854338e-08 8.5454752e-08 3.4435004e-08 -306.33624 0 1321587 -306.33624 -306.33624 -1.3021444e-09 5.6662032e-09 2.8668817e-09 -1.2439518e-08 -306.33624 0 Loop time of 0.583729 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.336020539 -306.336235856 -306.336235856 Force two-norm initial, final = 0.244639 1.99678e-11 Force max component initial, final = 0.23945 1.47398e-11 Final line search alpha, max atom move = 1 1.47398e-11 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48741 | 0.48741 | 0.48741 | 0.0 | 83.50 Neigh | 0.030213 | 0.030213 | 0.030213 | 0.0 | 5.18 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 2.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.10 Other | | 0.04832 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1321587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321587 -306.33319 -306.33319 24.592978 -88.426409 49.245701 112.95964 -306.33319 0 1321600 -306.33327 -306.33327 3.5699057 9.2074881 4.2262282 -2.7239992 -306.33327 0 1321700 -306.3333 -306.3333 0.029693475 -0.14861849 0.32472861 -0.087029695 -306.3333 0 1321800 -306.3333 -306.3333 0.0080953962 0.026621446 -0.0089407438 0.0066054868 -306.3333 0 1321900 -306.3333 -306.3333 0.0033549695 0.0069669581 0.0015948769 0.0015030737 -306.3333 0 1322000 -306.3333 -306.3333 2.1205177e-06 1.561756e-06 2.8964094e-06 1.9033877e-06 -306.3333 0 1322100 -306.3333 -306.3333 -2.4239578e-08 -1.0374042e-07 1.0418147e-08 2.0603542e-08 -306.3333 0 1322185 -306.3333 -306.3333 -1.6083365e-08 -1.8228648e-08 -1.433369e-08 -1.5687756e-08 -306.3333 0 Loop time of 0.517508 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.333185812 -306.333296794 -306.333296794 Force two-norm initial, final = 0.182593 3.57924e-11 Force max component initial, final = 0.133878 2.16088e-11 Final line search alpha, max atom move = 1 2.16088e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45194 | 0.45194 | 0.45194 | 0.0 | 87.33 Neigh | 0.005986 | 0.005986 | 0.005986 | 0.0 | 1.16 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 2.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04477 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1322185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322185 -306.33271 -306.33271 -27.763298 -178.40974 70.117455 25.002392 -306.33271 0 1322200 -306.33295 -306.33295 -14.923478 13.287507 -21.061345 -36.996596 -306.33295 0 1322300 -306.33296 -306.33296 0.53399886 0.48666257 0.70698526 0.40834874 -306.33296 0 1322400 -306.33296 -306.33296 0.22951705 0.11411741 0.38515952 0.18927422 -306.33296 0 1322500 -306.33296 -306.33296 0.14899314 0.10512398 0.26777799 0.074077453 -306.33296 0 1322600 -306.33296 -306.33296 0.0032779599 0.012974733 0.037150267 -0.04029112 -306.33296 0 1322700 -306.33296 -306.33296 -0.0011543165 -0.0038717469 0.00023655457 0.00017224282 -306.33296 0 1322733 -306.33296 -306.33296 1.0778915e-05 7.8396761e-05 0.00020621613 -0.00025227615 -306.33296 0 Loop time of 0.475298 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.332708149 -306.332963157 -306.332963157 Force two-norm initial, final = 0.236233 1.13273e-06 Force max component initial, final = 0.211455 2.98964e-07 Final line search alpha, max atom move = 1 2.98964e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41339 | 0.41339 | 0.41339 | 0.0 | 86.98 Neigh | 0.0068233 | 0.0068233 | 0.0068233 | 0.0 | 1.44 Comm | 0.012989 | 0.012989 | 0.012989 | 0.0 | 2.73 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.10 Other | | 0.0415 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1322733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322733 -306.33546 -306.33546 -68.286415 -230.54364 86.885157 -61.200758 -306.33546 0 1322800 -306.33605 -306.33605 10.145238 6.8722909 13.350298 10.213127 -306.33605 0 1322900 -306.33605 -306.33605 0.42895762 0.33321659 0.26332749 0.69032878 -306.33605 0 1323000 -306.33605 -306.33605 0.29463155 0.44629196 0.25213214 0.18547057 -306.33605 0 1323100 -306.33605 -306.33605 -0.19066154 -0.17472213 -0.22192103 -0.17534145 -306.33605 0 1323200 -306.33605 -306.33605 -0.0020480103 -0.0088956686 -0.0092672739 0.012018911 -306.33605 0 1323300 -306.33605 -306.33605 0.00022287215 0.00010419108 0.00050506642 5.9358967e-05 -306.33605 0 1323325 -306.33605 -306.33605 0.00046369101 -0.00092587578 0.0019324443 0.00038450447 -306.33605 0 Loop time of 0.500077 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.335455701 -306.336052231 -306.336052231 Force two-norm initial, final = 0.311808 2.71129e-06 Force max component initial, final = 0.273229 2.28941e-06 Final line search alpha, max atom move = 1 2.28941e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43929 | 0.43929 | 0.43929 | 0.0 | 87.84 Neigh | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 0.49 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 2.81 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.10 Other | | 0.04364 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1323325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323325 -306.34272 -306.34272 -95.861802 -241.45471 98.323877 -144.45457 -306.34272 0 1323400 -306.34378 -306.34378 2.6588126 2.4940263 3.019717 2.4626945 -306.34378 0 1323500 -306.3438 -306.3438 1.816533 -0.004356024 2.4292417 3.0247133 -306.3438 0 1323600 -306.3438 -306.3438 0.53222468 0.0010802788 0.26654577 1.329048 -306.3438 0 1323700 -306.3438 -306.3438 2.1618526 1.3860817 2.0340366 3.0654396 -306.3438 0 1323800 -306.3438 -306.3438 0.039608089 0.03691911 0.056763834 0.025141322 -306.3438 0 1323900 -306.3438 -306.3438 -4.87483e-05 -9.6178735e-06 -4.4090833e-05 -9.2536195e-05 -306.3438 0 1324000 -306.3438 -306.3438 2.4707685e-07 -2.6104243e-06 -2.0933849e-06 5.4450398e-06 -306.3438 0 1324100 -306.3438 -306.3438 -6.7506903e-08 -1.7356376e-07 -2.4125527e-08 -4.8314227e-09 -306.3438 0 1324200 -306.3438 -306.3438 -1.1205008e-09 -5.802589e-09 -1.2522616e-09 3.6933481e-09 -306.3438 0 1324225 -306.3438 -306.3438 -1.3888826e-09 -2.0368695e-10 -1.0646988e-09 -2.8982621e-09 -306.3438 0 Loop time of 0.790552 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.342722652 -306.343800483 -306.343800483 Force two-norm initial, final = 0.36777 4.43592e-12 Force max component initial, final = 0.286119 3.43418e-12 Final line search alpha, max atom move = 1 3.43418e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68565 | 0.68565 | 0.68565 | 0.0 | 86.73 Neigh | 0.011529 | 0.011529 | 0.011529 | 0.0 | 1.46 Comm | 0.022589 | 0.022589 | 0.022589 | 0.0 | 2.86 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.11 Other | | 0.06975 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1324225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324225 -306.35559 -306.35559 -108.49064 -215.74121 110.31549 -220.04619 -306.35559 0 1324300 -306.35718 -306.35718 0.96950078 20.159237 -22.606506 5.3557714 -306.35718 0 1324400 -306.3572 -306.3572 -1.3664756 -2.6922578 -0.90533083 -0.50183829 -306.3572 0 1324500 -306.3572 -306.3572 -0.2046219 -0.33317452 -0.011934589 -0.2687566 -306.3572 0 1324600 -306.3572 -306.3572 -0.071908806 -0.088884322 0.12941105 -0.25625314 -306.3572 0 1324700 -306.3572 -306.3572 -0.14282892 -0.067580383 -0.2919963 -0.068910092 -306.3572 0 1324800 -306.3572 -306.3572 -0.10558082 -0.04064629 -0.2303015 -0.04579468 -306.3572 0 1324900 -306.3572 -306.3572 -0.0079899567 -0.0034612863 -0.010694352 -0.0098142321 -306.3572 0 1325000 -306.3572 -306.3572 -0.007463649 -0.0088050238 -0.0064011619 -0.0071847615 -306.3572 0 1325100 -306.3572 -306.3572 0.0015933375 0.00074281714 0.0011388317 0.0028983637 -306.3572 0 1325200 -306.3572 -306.3572 -4.9284892e-06 -2.6499595e-06 -1.0802053e-05 -1.3334548e-06 -306.3572 0 1325300 -306.3572 -306.3572 2.9091219e-07 -1.1218553e-06 1.7861657e-06 2.0842614e-07 -306.3572 0 1325362 -306.3572 -306.3572 -8.2210137e-08 -2.161714e-07 2.2212477e-07 -2.5258378e-07 -306.3572 0 Loop time of 0.968303 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.355586071 -306.357197916 -306.357197916 Force two-norm initial, final = 0.405325 4.75512e-10 Force max component initial, final = 0.260695 2.99253e-10 Final line search alpha, max atom move = 1 2.99253e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84411 | 0.84411 | 0.84411 | 0.0 | 87.17 Neigh | 0.0064957 | 0.0064957 | 0.0064957 | 0.0 | 0.67 Comm | 0.02821 | 0.02821 | 0.02821 | 0.0 | 2.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.11 Other | | 0.08823 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1325362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325362 -306.3742 -306.3742 -107.21123 -160.84073 120.35215 -281.1451 -306.3742 0 1325400 -306.37613 -306.37613 5.328847 7.2325504 6.3371921 2.4167986 -306.37613 0 1325500 -306.37627 -306.37627 -3.46823 -1.2885503 -4.4601631 -4.6559765 -306.37627 0 1325600 -306.37627 -306.37627 1.7065543 4.7272834 1.8428371 -1.4504575 -306.37627 0 1325700 -306.37627 -306.37627 -0.26340569 -0.17647298 -0.45787741 -0.15586669 -306.37627 0 1325800 -306.37627 -306.37627 -0.0039355731 -0.0026860655 -0.0042565429 -0.0048641108 -306.37627 0 1325900 -306.37627 -306.37627 -0.015463324 0.0011079108 -0.035475492 -0.01202239 -306.37627 0 1326000 -306.37627 -306.37627 -0.046846665 -0.059037014 -0.03300507 -0.048497909 -306.37627 0 1326100 -306.37627 -306.37627 0.00021867913 -0.00016734881 0.00046878572 0.00035460048 -306.37627 0 1326200 -306.37627 -306.37627 0.00010024335 0.00013664444 0.00013334696 3.0738632e-05 -306.37627 0 1326300 -306.37627 -306.37627 4.3843244e-08 4.1516059e-08 4.6301078e-08 4.3712596e-08 -306.37627 0 1326389 -306.37627 -306.37627 4.500784e-09 6.0279063e-09 6.7725402e-09 7.0190532e-10 -306.37627 0 Loop time of 0.879139 on 1 procs for 1027 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.374203989 -306.376273855 -306.376273855 Force two-norm initial, final = 0.428427 1.47609e-11 Force max component initial, final = 0.332995 8.01667e-12 Final line search alpha, max atom move = 1 8.01667e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74813 | 0.74813 | 0.74813 | 0.0 | 85.10 Neigh | 0.025491 | 0.025491 | 0.025491 | 0.0 | 2.90 Comm | 0.025839 | 0.025839 | 0.025839 | 0.0 | 2.94 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Other | | 0.07859 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1326389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326389 -306.39788 -306.39788 -93.220785 -83.526494 122.28688 -318.42274 -306.39788 0 1326400 -306.3995 -306.3995 -124.45611 -192.58195 -43.143199 -137.64319 -306.3995 0 1326500 -306.40009 -306.40009 -20.257835 -30.30031 -5.1992248 -25.273971 -306.40009 0 1326600 -306.40014 -306.40014 2.9785997 3.7881229 3.8319736 1.3157027 -306.40014 0 1326700 -306.40014 -306.40014 -0.29194991 0.31173874 -0.53067765 -0.65691083 -306.40014 0 1326800 -306.40014 -306.40014 -0.0036493712 -0.011846013 -0.001330975 0.0022288743 -306.40014 0 1326900 -306.40014 -306.40014 -0.00017766609 -5.0776988e-05 -0.00025922132 -0.00022299997 -306.40014 0 1327000 -306.40014 -306.40014 -1.5447151e-06 -1.9218501e-06 -1.1212129e-06 -1.5910824e-06 -306.40014 0 1327100 -306.40014 -306.40014 2.9271571e-08 2.8877165e-08 -6.5012754e-09 6.5438823e-08 -306.40014 0 1327127 -306.40014 -306.40014 -6.1990716e-09 -2.7271069e-09 -6.2499968e-09 -9.620111e-09 -306.40014 0 Loop time of 0.653077 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.397875528 -306.400143694 -306.400143694 Force two-norm initial, final = 0.434706 1.64596e-11 Force max component initial, final = 0.377041 1.1394e-11 Final line search alpha, max atom move = 1 1.1394e-11 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54391 | 0.54391 | 0.54391 | 0.0 | 83.28 Neigh | 0.030502 | 0.030502 | 0.030502 | 0.0 | 4.67 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 3.09 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.05765 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1327127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327127 -306.42472 -306.42472 -73.88638 -11.064064 113.31362 -323.9087 -306.42472 0 1327200 -306.42672 -306.42672 5.3413632 3.6050676 1.3391172 11.079905 -306.42672 0 1327300 -306.42678 -306.42678 0.46448866 -0.90590072 0.093425995 2.2059407 -306.42678 0 1327400 -306.42678 -306.42678 -0.67085865 -0.044098406 -1.3344466 -0.63403095 -306.42678 0 1327500 -306.42678 -306.42678 -0.0038778463 -0.0030119442 -0.097802563 0.089180969 -306.42678 0 1327600 -306.42678 -306.42678 -0.013932477 -0.014338482 -0.013941736 -0.013517214 -306.42678 0 1327700 -306.42678 -306.42678 1.8657601e-06 0.00010836518 0.00015332387 -0.00025609177 -306.42678 0 1327800 -306.42678 -306.42678 -0.0022957278 -0.0019324599 -0.0024520596 -0.0025026638 -306.42678 0 1327900 -306.42678 -306.42678 -9.7114161e-09 4.566048e-07 -6.1501684e-07 1.2927778e-07 -306.42678 0 1328000 -306.42678 -306.42678 -6.1514901e-09 9.1922676e-09 1.7365592e-08 -4.501233e-08 -306.42678 0 1328041 -306.42678 -306.42678 1.6454037e-09 2.9446477e-09 -2.4163761e-10 2.233201e-09 -306.42678 0 Loop time of 0.78569 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.424722037 -306.426783464 -306.426783464 Force two-norm initial, final = 0.422775 6.33878e-12 Force max component initial, final = 0.38343 3.48471e-12 Final line search alpha, max atom move = 1 3.48471e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66058 | 0.66058 | 0.66058 | 0.0 | 84.08 Neigh | 0.031873 | 0.031873 | 0.031873 | 0.0 | 4.06 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 2.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.10 Other | | 0.0689 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328041 -306.45114 -306.45114 -56.206535 27.822099 94.526485 -290.96819 -306.45114 0 1328100 -306.4525 -306.4525 -2.1970738 -0.67556021 -3.0023007 -2.9133604 -306.4525 0 1328200 -306.45258 -306.45258 2.6572668 2.76011 2.7204982 2.4911923 -306.45258 0 1328300 -306.45258 -306.45258 0.29771333 0.294387 0.31011488 0.28863812 -306.45258 0 1328400 -306.45258 -306.45258 -6.7057416e-05 -0.0011207312 -0.0026260349 0.0035455939 -306.45258 0 1328450 -306.45258 -306.45258 -0.00022712226 0.010066895 -0.0034448607 -0.0073034015 -306.45258 0 Loop time of 0.377541 on 1 procs for 409 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 = -306.451135345 -306.452578895 -306.452578895 Force two-norm initial, final = 0.375555 1.61824e-05 Force max component initial, final = 0.344351 1.19101e-05 Final line search alpha, max atom move = 1 1.19101e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30619 | 0.30619 | 0.30619 | 0.0 | 81.10 Neigh | 0.028373 | 0.028373 | 0.028373 | 0.0 | 7.52 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 3.08 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.09 Other | | 0.03095 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328450 -306.47223 -306.47223 -33.419545 43.992977 69.728315 -213.97993 -306.47223 0 1328500 -306.47279 -306.47279 1.4842687 0.0902787 7.4051124 -3.0425849 -306.47279 0 1328600 -306.47286 -306.47286 -1.9692656 -2.1715314 -2.0744797 -1.6617856 -306.47286 0 1328700 -306.47286 -306.47286 -1.4567765 -0.66299267 -1.9261749 -1.7811619 -306.47286 0 1328800 -306.47286 -306.47286 -0.345229 -0.57745968 -0.21393682 -0.2442905 -306.47286 0 1328900 -306.47287 -306.47287 -0.016726625 -0.085281201 0.01489038 0.020210946 -306.47287 0 1329000 -306.47287 -306.47287 -0.035787234 -0.1052078 0.17293424 -0.17508814 -306.47287 0 1329100 -306.47287 -306.47287 0.1276523 0.11980663 0.1397713 0.12337896 -306.47287 0 1329200 -306.47287 -306.47287 0.0028052284 0.00090987744 0.0007249473 0.0067808603 -306.47287 0 1329300 -306.47287 -306.47287 -0.0014972283 -0.0013987819 -0.0013349806 -0.0017579225 -306.47287 0 1329400 -306.47287 -306.47287 -1.4602555e-07 -9.4675014e-06 1.4132812e-05 -5.1033871e-06 -306.47287 0 1329423 -306.47287 -306.47287 8.8771573e-06 -4.4877591e-06 2.0702007e-05 1.0417224e-05 -306.47287 0 Loop time of 0.871873 on 1 procs for 973 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 = -306.472234667 -306.472865965 -306.472865965 Force two-norm initial, final = 0.277522 2.89446e-08 Force max component initial, final = 0.253188 2.44889e-08 Final line search alpha, max atom move = 1 2.44889e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73298 | 0.73298 | 0.73298 | 0.0 | 84.07 Neigh | 0.030902 | 0.030902 | 0.030902 | 0.0 | 3.54 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 2.76 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.10 Other | | 0.08292 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329423 -306.48355 -306.48355 -4.7119347 45.233585 42.461684 -101.83107 -306.48355 0 1329500 -306.48364 -306.48364 8.141131 4.0795479 13.579569 6.7642756 -306.48364 0 1329600 -306.48365 -306.48365 -0.88017122 -0.59585893 -0.92103077 -1.123624 -306.48365 0 1329700 -306.48365 -306.48365 -0.20785363 -0.27784354 -0.1121836 -0.23353375 -306.48365 0 1329800 -306.48365 -306.48365 -0.030769609 0.15267832 -0.21609991 -0.028887229 -306.48365 0 1329900 -306.48365 -306.48365 -0.010511262 -0.0096459571 -0.012703173 -0.0091846558 -306.48365 0 1330000 -306.48365 -306.48365 -0.0017315142 -0.0017124592 -0.0022826938 -0.0011993897 -306.48365 0 1330020 -306.48365 -306.48365 -0.00042651858 -0.00035522611 -0.00050636596 -0.00041796368 -306.48365 0 Loop time of 0.482691 on 1 procs for 597 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.48355022 -306.483645416 -306.483645416 Force two-norm initial, final = 0.142278 8.88752e-07 Force max component initial, final = 0.120476 5.99018e-07 Final line search alpha, max atom move = 1 5.99018e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41 | 0.41 | 0.41 | 0.0 | 84.94 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 3.18 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 3.05 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.10 Other | | 0.04204 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1330020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330020 -306.48291 -306.48291 24.01967 33.77885 14.65524 23.62492 -306.48291 0 1330100 -306.48309 -306.48309 -1.5799521 -0.96462035 -1.4629086 -2.3123272 -306.48309 0 1330200 -306.48309 -306.48309 -1.2958348 -0.57134582 -1.2119374 -2.1042213 -306.48309 0 1330300 -306.48309 -306.48309 -1.1614959 -0.69728065 -1.0372255 -1.7499815 -306.48309 0 1330400 -306.48309 -306.48309 -0.0043982799 -0.72573411 0.21981003 0.49272925 -306.48309 0 1330500 -306.48309 -306.48309 -0.00068712331 -0.0054507443 0.015072671 -0.011683297 -306.48309 0 1330600 -306.48309 -306.48309 0.004461993 0.0035751962 0.0061889264 0.0036218565 -306.48309 0 1330700 -306.48309 -306.48309 2.2025252e-05 -0.00012167465 5.3782383e-06 0.00018237217 -306.48309 0 1330800 -306.48309 -306.48309 -1.4663271e-08 -3.2010725e-07 2.3354558e-08 2.5276288e-07 -306.48309 0 1330900 -306.48309 -306.48309 2.2779171e-09 6.0392205e-09 -1.1430852e-08 1.2225383e-08 -306.48309 0 1331000 -306.48309 -306.48309 -4.2108868e-09 -1.1249842e-08 -8.0245891e-09 6.6417707e-09 -306.48309 0 1331005 -306.48309 -306.48309 -8.9480616e-10 2.6416066e-09 2.9983782e-10 -5.6258629e-09 -306.48309 0 Loop time of 0.814811 on 1 procs for 985 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.482906029 -306.483090239 -306.483090239 Force two-norm initial, final = 0.0722853 8.16092e-12 Force max component initial, final = 0.0399623 6.65592e-12 Final line search alpha, max atom move = 1 6.65592e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71038 | 0.71038 | 0.71038 | 0.0 | 87.18 Neigh | 0.0041783 | 0.0041783 | 0.0041783 | 0.0 | 0.51 Comm | 0.024072 | 0.024072 | 0.024072 | 0.0 | 2.95 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.11 Other | | 0.07509 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331005 -306.47118 -306.47118 47.038826 14.890115 -12.615789 138.84215 -306.47118 0 1331100 -306.47201 -306.47201 1.4713926 0.41064163 2.4572725 1.5462637 -306.47201 0 1331200 -306.47201 -306.47201 0.062391628 -1.2441284 -0.24648014 1.6777834 -306.47201 0 1331296 -306.47201 -306.47201 0.0022629826 -0.005296708 0.0038536521 0.0082320037 -306.47201 0 Loop time of 0.249742 on 1 procs for 291 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 = -306.471182098 -306.472014725 -306.472014725 Force two-norm initial, final = 0.193483 1.48726e-05 Force max component initial, final = 0.164267 9.7387e-06 Final line search alpha, max atom move = 1 9.7387e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20111 | 0.20111 | 0.20111 | 0.0 | 80.53 Neigh | 0.020274 | 0.020274 | 0.020274 | 0.0 | 8.12 Comm | 0.007762 | 0.007762 | 0.007762 | 0.0 | 3.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.10 Other | | 0.02032 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1331296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331296 -306.4515 -306.4515 61.165277 -4.7090055 -38.834817 227.03965 -306.4515 0 1331300 -306.45187 -306.45187 -144.80476 -286.1346 -317.39516 169.11548 -306.45187 0 1331400 -306.45315 -306.45315 -0.8869996 2.4157621 -4.3540468 -0.72271407 -306.45315 0 1331500 -306.45316 -306.45316 -0.37260664 -1.6025355 -0.53217506 1.0168906 -306.45316 0 1331600 -306.45316 -306.45316 0.0095202665 -0.0061381963 0.031761747 0.0029372484 -306.45316 0 1331648 -306.45316 -306.45316 0.010017931 0.010865967 0.018110445 0.0010773812 -306.45316 0 Loop time of 0.310847 on 1 procs for 352 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.451502641 -306.453164212 -306.453164212 Force two-norm initial, final = 0.306005 2.53448e-05 Force max component initial, final = 0.268646 2.14341e-05 Final line search alpha, max atom move = 1 2.14341e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24993 | 0.24993 | 0.24993 | 0.0 | 80.40 Neigh | 0.025265 | 0.025265 | 0.025265 | 0.0 | 8.13 Comm | 0.0097907 | 0.0097907 | 0.0097907 | 0.0 | 3.15 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.10 Other | | 0.02549 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1331648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331648 -306.42771 -306.42771 67.84288 -17.522185 -62.745356 283.79618 -306.42771 0 1331700 -306.42989 -306.42989 -51.649261 -49.060741 -55.059361 -50.827682 -306.42989 0 1331800 -306.43001 -306.43001 -0.48505024 -3.8729055 -1.5763784 3.9941332 -306.43001 0 1331900 -306.43001 -306.43001 0.28461021 0.55871184 -0.019520236 0.31463902 -306.43001 0 1332000 -306.43001 -306.43001 0.017671297 0.09286682 -0.017325521 -0.022527407 -306.43001 0 1332100 -306.43001 -306.43001 0.0036014297 0.0037516006 0.0023766747 0.0046760138 -306.43001 0 1332200 -306.43001 -306.43001 -1.4945971e-05 -1.3422544e-05 -1.7546913e-05 -1.3868454e-05 -306.43001 0 1332300 -306.43001 -306.43001 3.0622809e-07 1.901997e-06 7.7896448e-07 -1.7622772e-06 -306.43001 0 1332400 -306.43001 -306.43001 -2.7494866e-07 -5.7577681e-07 -3.5756304e-07 1.0849385e-07 -306.43001 0 1332474 -306.43001 -306.43001 -3.0601975e-10 -2.9931616e-08 1.2557865e-09 2.775777e-08 -306.43001 0 Loop time of 0.721621 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.427706667 -306.430008335 -306.430008335 Force two-norm initial, final = 0.381753 4.86506e-11 Force max component initial, final = 0.335855 3.54314e-11 Final line search alpha, max atom move = 1 3.54314e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61857 | 0.61857 | 0.61857 | 0.0 | 85.72 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 2.14 Comm | 0.020944 | 0.020944 | 0.020944 | 0.0 | 2.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.10 Other | | 0.06576 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1332474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332474 -306.40312 -306.40312 77.718431 -3.1710058 -81.966755 318.29305 -306.40312 0 1332500 -306.40553 -306.40553 -10.024949 -26.504148 3.9455644 -7.5162635 -306.40553 0 1332600 -306.40573 -306.40573 2.2859707 -2.6699678 7.7459681 1.7819118 -306.40573 0 1332700 -306.40574 -306.40574 -0.022444082 -0.45734417 0.23382729 0.15618463 -306.40574 0 1332800 -306.40574 -306.40574 -0.00069867549 -0.0057775031 0.0062150515 -0.0025335749 -306.40574 0 1332900 -306.40574 -306.40574 1.874011e-05 2.7974812e-05 1.3495165e-05 1.4750354e-05 -306.40574 0 1333000 -306.40574 -306.40574 1.6886109e-07 2.2568965e-07 3.3308044e-07 -5.2186813e-08 -306.40574 0 1333100 -306.40574 -306.40574 2.3221809e-09 2.6597104e-09 2.0582231e-09 2.2486092e-09 -306.40574 0 1333125 -306.40574 -306.40574 -1.8829408e-08 -2.5993897e-08 -1.1787289e-08 -1.8707038e-08 -306.40574 0 Loop time of 0.577428 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.403116417 -306.405742715 -306.405742715 Force two-norm initial, final = 0.427145 4.05736e-11 Force max component initial, final = 0.376743 3.07749e-11 Final line search alpha, max atom move = 1 3.07749e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47763 | 0.47763 | 0.47763 | 0.0 | 82.72 Neigh | 0.031606 | 0.031606 | 0.031606 | 0.0 | 5.47 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 3.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.11 Other | | 0.04981 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1333125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333125 -306.37991 -306.37991 100.07523 49.921974 -93.725598 344.02931 -306.37991 0 1333200 -306.38256 -306.38256 -17.234121 -3.3558569 -34.121835 -14.224671 -306.38256 0 1333300 -306.3826 -306.3826 0.19082688 1.1131125 0.25271634 -0.79334821 -306.3826 0 1333400 -306.3826 -306.3826 -0.46246241 -0.44319562 -0.54463314 -0.39955847 -306.3826 0 1333500 -306.3826 -306.3826 0.066007996 0.044515012 0.087732727 0.065776248 -306.3826 0 1333600 -306.3826 -306.3826 -0.0098331957 0.069753165 -0.046789015 -0.052463738 -306.3826 0 1333700 -306.3826 -306.3826 0.00038130792 0.0016170968 -0.00010734168 -0.00036583138 -306.3826 0 1333800 -306.3826 -306.3826 1.0054e-06 -1.0157918e-06 -1.0456637e-05 1.4488629e-05 -306.3826 0 1333900 -306.3826 -306.3826 1.1960791e-07 1.254805e-07 9.985016e-08 1.3349307e-07 -306.3826 0 1333930 -306.3826 -306.3826 1.815137e-09 1.04794e-09 -8.6447371e-11 4.4839183e-09 -306.3826 0 Loop time of 0.681613 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 = -306.379906292 -306.382604857 -306.382604857 Force two-norm initial, final = 0.461942 2.11541e-11 Force max component initial, final = 0.40728 6.76769e-12 Final line search alpha, max atom move = 1 6.76769e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57622 | 0.57622 | 0.57622 | 0.0 | 84.54 Neigh | 0.025317 | 0.025317 | 0.025317 | 0.0 | 3.71 Comm | 0.020245 | 0.020245 | 0.020245 | 0.0 | 2.97 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.11 Other | | 0.05896 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1333930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333930 -306.40189 -306.40189 -180.57082 -64.493042 -107.17026 -370.04916 -306.40189 0 1334000 -306.40355 -306.40355 3.9703668 0.69195834 8.4841896 2.7349526 -306.40355 0 1334100 -306.40361 -306.40361 -0.83351171 -0.39072918 -1.5511027 -0.55870324 -306.40361 0 1334200 -306.40361 -306.40361 -1.1228464 -0.49741648 -0.8960743 -1.9750484 -306.40361 0 1334300 -306.40361 -306.40361 6.3283017 7.8867022 4.7475277 6.3506752 -306.40361 0 1334400 -306.40361 -306.40361 0.0047768092 0.02429177 -0.0085774145 -0.0013839276 -306.40361 0 1334500 -306.40361 -306.40361 0.0081830903 -0.044962297 0.058795707 0.010715861 -306.40361 0 1334600 -306.40361 -306.40361 0.00095951497 0.0029441956 -0.00020663374 0.00014098304 -306.40361 0 1334700 -306.40361 -306.40361 -1.2699346e-08 1.5079103e-07 -9.7935514e-08 -9.0953552e-08 -306.40361 0 1334800 -306.40361 -306.40361 -2.8305132e-08 -3.315958e-08 -3.2491021e-08 -1.9264796e-08 -306.40361 0 1334896 -306.40361 -306.40361 2.2609257e-09 9.4327795e-09 -3.0230607e-09 3.7305831e-10 -306.40361 0 Loop time of 0.828185 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.401893076 -306.403609234 -306.403609234 Force two-norm initial, final = 0.476833 1.26531e-11 Force max component initial, final = 0.438176 1.11651e-11 Final line search alpha, max atom move = 1 1.11651e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71347 | 0.71347 | 0.71347 | 0.0 | 86.15 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 1.90 Comm | 0.023768 | 0.023768 | 0.023768 | 0.0 | 2.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.07415 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1334896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334896 -306.37767 -306.37767 129.3571 116.08889 -103.95156 375.93396 -306.37767 0 1334900 -306.37811 -306.37811 -124.80945 -194.18314 -371.72861 191.48341 -306.37811 0 1335000 -306.38023 -306.38023 4.0632333 1.1259842 0.96902027 10.094696 -306.38023 0 1335100 -306.38024 -306.38024 1.0021466 0.67276105 2.5920072 -0.25832855 -306.38024 0 1335200 -306.38024 -306.38024 1.7189777 2.2074981 -0.17661159 3.1260468 -306.38024 0 1335300 -306.38024 -306.38024 -0.28070229 -0.51268496 -0.39799849 0.068576571 -306.38024 0 1335400 -306.38024 -306.38024 -0.33375031 -0.6579091 -0.034218231 -0.30912361 -306.38024 0 1335500 -306.38024 -306.38024 -0.23649303 -0.38767431 -0.051847113 -0.26995768 -306.38024 0 1335600 -306.38024 -306.38024 0.70060461 0.25283186 0.55778665 1.2911953 -306.38024 0 1335700 -306.38024 -306.38024 -0.017974612 -0.020814455 -0.017481221 -0.01562816 -306.38024 0 1335800 -306.38024 -306.38024 -6.9117185e-06 -0.00021076791 0.00017005861 1.9974145e-05 -306.38024 0 1335873 -306.38024 -306.38024 2.3197908e-07 5.403656e-08 -3.4124021e-07 9.8314089e-07 -306.38024 0 Loop time of 0.867438 on 1 procs for 977 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.377670061 -306.380240998 -306.380240998 Force two-norm initial, final = 0.511123 2.39913e-09 Force max component initial, final = 0.445009 1.16361e-09 Final line search alpha, max atom move = 1 1.16361e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73064 | 0.73064 | 0.73064 | 0.0 | 84.23 Neigh | 0.03444 | 0.03444 | 0.03444 | 0.0 | 3.97 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 2.95 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.07572 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1335873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335873 -306.3575 -306.3575 151.79847 169.66902 -94.10838 379.83476 -306.3575 0 1335900 -306.35956 -306.35956 -15.849693 -68.835273 40.000456 -18.714264 -306.35956 0 1336000 -306.3598 -306.3598 -0.33568083 -1.150854 -0.19895838 0.34276986 -306.3598 0 1336100 -306.3598 -306.3598 0.6542434 0.88482344 1.0093018 0.068604941 -306.3598 0 1336200 -306.3598 -306.3598 0.31155566 0.21293554 0.056584874 0.66514657 -306.3598 0 1336300 -306.3598 -306.3598 0.17776081 0.0080047063 0.029567056 0.49571067 -306.3598 0 1336400 -306.3598 -306.3598 0.069765615 0.046359295 0.062379822 0.10055773 -306.3598 0 1336500 -306.3598 -306.3598 0.11527366 0.32359436 0.09892329 -0.076696659 -306.3598 0 1336600 -306.3598 -306.3598 -0.011824363 -0.015587204 -0.014716186 -0.0051696987 -306.3598 0 1336700 -306.3598 -306.3598 -0.0072959213 -0.0083268464 -0.0062450313 -0.0073158862 -306.3598 0 1336762 -306.3598 -306.3598 0.00036675743 0.00082125699 0.0013526608 -0.0010736455 -306.3598 0 Loop time of 0.731145 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.357500489 -306.359801418 -306.359801418 Force two-norm initial, final = 0.529075 2.27599e-06 Force max component initial, final = 0.449731 1.60241e-06 Final line search alpha, max atom move = 1 1.60241e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63348 | 0.63348 | 0.63348 | 0.0 | 86.64 Neigh | 0.011832 | 0.011832 | 0.011832 | 0.0 | 1.62 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 2.78 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Other | | 0.06461 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1336762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336762 -306.3413 -306.3413 172.88675 212.38529 -73.789275 380.06423 -306.3413 0 1336800 -306.34314 -306.34314 -63.109817 -44.321885 -82.522846 -62.484719 -306.34314 0 1336900 -306.34326 -306.34326 4.6920212 0.019727339 6.580019 7.4763173 -306.34326 0 1337000 -306.34326 -306.34326 3.9800693 9.0621488 -2.1436402 5.0216993 -306.34326 0 1337100 -306.34327 -306.34327 -0.0022263591 -0.056829013 -0.067969219 0.11811915 -306.34327 0 1337200 -306.34327 -306.34327 0.00069095252 0.0044362198 0.0050462173 -0.0074095796 -306.34327 0 1337227 -306.34327 -306.34327 0.0011063462 0.0025773265 -0.0083446245 0.0090863368 -306.34327 0 Loop time of 0.468029 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.341303518 -306.343268487 -306.343268487 Force two-norm initial, final = 0.541118 1.82545e-05 Force max component initial, final = 0.450119 1.07606e-05 Final line search alpha, max atom move = 1 1.07606e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36994 | 0.36994 | 0.36994 | 0.0 | 79.04 Neigh | 0.042975 | 0.042975 | 0.042975 | 0.0 | 9.18 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 3.18 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.03971 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337227 -306.3297 -306.3297 188.81691 241.76411 -49.973712 374.66033 -306.3297 0 1337300 -306.33126 -306.33126 -1.4817376 -0.18217487 -4.2061044 -0.05693343 -306.33126 0 1337400 -306.33129 -306.33129 -0.75794791 -0.77639168 -0.57387079 -0.92358124 -306.33129 0 1337500 -306.33129 -306.33129 -3.0368908 -4.1958142 -2.1973221 -2.717536 -306.33129 0 1337600 -306.33129 -306.33129 -0.82557501 1.0324958 -0.71966842 -2.7895523 -306.33129 0 1337700 -306.33129 -306.33129 -0.72587231 -0.62383421 -0.18531077 -1.3684719 -306.33129 0 1337800 -306.33129 -306.33129 -0.16190007 -0.21530781 -0.22118546 -0.04920695 -306.33129 0 1337900 -306.33129 -306.33129 -0.34027656 0.34845408 -0.7303596 -0.63892415 -306.33129 0 1338000 -306.33129 -306.33129 -0.010012634 0.13227601 -0.10030914 -0.062004772 -306.33129 0 1338100 -306.33129 -306.33129 0.0010052641 -0.0068044882 0.0011148602 0.0087054203 -306.33129 0 1338200 -306.33129 -306.33129 -0.00017085025 -0.00016119077 -0.00021129618 -0.0001400638 -306.33129 0 1338300 -306.33129 -306.33129 -2.4476437e-07 1.4011321e-06 -1.4172077e-06 -7.1821754e-07 -306.33129 0 1338381 -306.33129 -306.33129 2.1837427e-08 2.1596186e-08 1.2456303e-08 3.1459793e-08 -306.33129 0 Loop time of 0.976738 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329696156 -306.331293696 -306.331293696 Force two-norm initial, final = 0.544057 1.58682e-10 Force max component initial, final = 0.443846 3.72685e-11 Final line search alpha, max atom move = 1 3.72685e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83885 | 0.83885 | 0.83885 | 0.0 | 85.88 Neigh | 0.023207 | 0.023207 | 0.023207 | 0.0 | 2.38 Comm | 0.028878 | 0.028878 | 0.028878 | 0.0 | 2.96 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.08463 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1338381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338381 -306.32237 -306.32237 178.12527 225.7114 -30.848507 339.51292 -306.32237 0 1338400 -306.32322 -306.32322 9.8753718 29.349717 13.330158 -13.05376 -306.32322 0 1338500 -306.32348 -306.32348 1.6276466 1.1412735 2.066649 1.6750172 -306.32348 0 1338600 -306.32348 -306.32348 0.38179594 0.41658609 0.47878387 0.25001786 -306.32348 0 1338700 -306.32348 -306.32348 0.52192935 0.9027531 0.56682705 0.096207902 -306.32348 0 1338800 -306.32348 -306.32348 -0.056223818 -0.046145105 -0.071907355 -0.050618994 -306.32348 0 1338900 -306.32348 -306.32348 -0.0032166187 -0.0029251272 -0.014020561 0.0072958324 -306.32348 0 1339000 -306.32348 -306.32348 0.0089105078 0.0079510219 0.0095500503 0.0092304512 -306.32348 0 1339039 -306.32348 -306.32348 0.003604978 0.0040724723 0.0036228708 0.0031195908 -306.32348 0 Loop time of 0.583539 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 = -306.322374083 -306.323483965 -306.323483965 Force two-norm initial, final = 0.492448 8.70046e-06 Force max component initial, final = 0.402333 4.82638e-06 Final line search alpha, max atom move = 1 4.82638e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49168 | 0.49168 | 0.49168 | 0.0 | 84.26 Neigh | 0.02489 | 0.02489 | 0.02489 | 0.0 | 4.27 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 3.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.10 Other | | 0.04867 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1339039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339039 -306.31801 -306.31801 140.21757 162.74093 -12.873033 270.78481 -306.31801 0 1339100 -306.31855 -306.31855 5.2869563 -4.8977375 17.231661 3.526945 -306.31855 0 1339200 -306.3186 -306.3186 3.9335334 2.7209124 2.6345277 6.4451603 -306.3186 0 1339300 -306.3186 -306.3186 1.1535418 2.3298231 0.82447811 0.30632406 -306.3186 0 1339400 -306.3186 -306.3186 0.33748877 0.45405798 0.43936003 0.1190483 -306.3186 0 1339500 -306.3186 -306.3186 -0.0051401686 -0.011291666 0.0035137561 -0.0076425964 -306.3186 0 1339600 -306.3186 -306.3186 -1.9137227e-06 1.8527545e-05 -0.00021052758 0.00018625887 -306.3186 0 1339678 -306.3186 -306.3186 -1.0034643e-06 -3.9411257e-07 -3.1276789e-07 -2.3035125e-06 -306.3186 0 Loop time of 0.556011 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.318011819 -306.318603459 -306.318603459 Force two-norm initial, final = 0.379087 9.50526e-09 Force max component initial, final = 0.320981 2.73045e-09 Final line search alpha, max atom move = 1 2.73045e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47466 | 0.47466 | 0.47466 | 0.0 | 85.37 Neigh | 0.017794 | 0.017794 | 0.017794 | 0.0 | 3.20 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 2.84 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.10 Other | | 0.0471 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1339678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339678 -306.31523 -306.31523 86.889994 71.247384 4.7032941 184.7193 -306.31523 0 1339700 -306.31538 -306.31538 -5.5798809 -9.6536389 -8.5063548 1.420351 -306.31538 0 1339800 -306.31543 -306.31543 -6.0390396 -2.1596142 -5.2027412 -10.754763 -306.31543 0 1339900 -306.31544 -306.31544 -4.0384328 -3.7602333 -1.6599877 -6.6950772 -306.31544 0 1340000 -306.31544 -306.31544 -0.14913315 -0.11316231 0.10198863 -0.43622576 -306.31544 0 1340100 -306.31544 -306.31544 -0.040725066 0.070246981 0.10433035 -0.29675253 -306.31544 0 1340200 -306.31544 -306.31544 -0.021803856 -0.021578235 -0.028957132 -0.014876199 -306.31544 0 1340300 -306.31544 -306.31544 -0.0015446539 -0.0015085426 -0.0019355412 -0.001189878 -306.31544 0 1340400 -306.31544 -306.31544 4.80745e-05 4.5018348e-05 5.7898635e-05 4.1306517e-05 -306.31544 0 1340500 -306.31544 -306.31544 -1.7796318e-08 -4.6142508e-08 -3.3559296e-08 2.6312849e-08 -306.31544 0 1340600 -306.31544 -306.31544 -3.040916e-08 -3.3847453e-08 -1.9087796e-08 -3.8292232e-08 -306.31544 0 1340700 -306.31544 -306.31544 -5.3894441e-09 -6.7489684e-09 -7.8948647e-09 -1.5244991e-09 -306.31544 0 1340800 -306.31544 -306.31544 -3.3220259e-09 -1.4517546e-09 -1.1341235e-08 2.8269116e-09 -306.31544 0 1340821 -306.31544 -306.31544 -8.6654392e-10 -2.555768e-09 -3.2148096e-09 3.1709459e-09 -306.31544 0 Loop time of 1.0435 on 1 procs for 1143 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 = -306.315228726 -306.315439652 -306.315439652 Force two-norm initial, final = 0.236342 6.39712e-12 Force max component initial, final = 0.219011 3.81245e-12 Final line search alpha, max atom move = 1 3.81245e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88933 | 0.88933 | 0.88933 | 0.0 | 85.23 Neigh | 0.036047 | 0.036047 | 0.036047 | 0.0 | 3.45 Comm | 0.029179 | 0.029179 | 0.029179 | 0.0 | 2.80 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.10 Other | | 0.08768 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1340821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340821 -306.31339 -306.31339 30.68271 -25.496262 22.565789 94.978603 -306.31339 0 1340900 -306.31345 -306.31345 -0.26735143 1.3717651 -0.50106474 -1.6727546 -306.31345 0 1341000 -306.31345 -306.31345 0.24524649 0.69928078 0.010605962 0.025852728 -306.31345 0 1341100 -306.31345 -306.31345 0.18012264 -0.094508243 0.32990861 0.30496756 -306.31345 0 1341200 -306.31345 -306.31345 -0.0040876915 -0.00029556124 0.0035310253 -0.015498538 -306.31345 0 1341255 -306.31345 -306.31345 -0.0056436707 -0.014634881 -0.0065732417 0.00427711 -306.31345 0 Loop time of 0.378369 on 1 procs for 434 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313389219 -306.313447127 -306.313447127 Force two-norm initial, final = 0.121304 2.10909e-05 Force max component initial, final = 0.112626 1.73562e-05 Final line search alpha, max atom move = 1 1.73562e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32483 | 0.32483 | 0.32483 | 0.0 | 85.85 Neigh | 0.010543 | 0.010543 | 0.010543 | 0.0 | 2.79 Comm | 0.010602 | 0.010602 | 0.010602 | 0.0 | 2.80 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.10 Other | | 0.03195 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341255 -306.31273 -306.31273 -18.642588 -107.30256 41.775224 9.5995715 -306.31273 0 1341300 -306.31287 -306.31287 -5.8785111 -5.808913 -5.3037208 -6.5228996 -306.31287 0 1341400 -306.31287 -306.31287 0.0078999789 0.0052355749 -0.011129691 0.029594053 -306.31287 0 1341500 -306.31287 -306.31287 -0.011572956 -0.012646147 -0.0089207808 -0.01315194 -306.31287 0 1341600 -306.31287 -306.31287 0.029957822 0.026633963 0.033742099 0.029497403 -306.31287 0 1341700 -306.31287 -306.31287 -8.7021724e-06 -7.2686511e-06 -9.2194931e-06 -9.618373e-06 -306.31287 0 1341800 -306.31287 -306.31287 5.8661803e-07 2.5331079e-07 -2.9100005e-07 1.7975433e-06 -306.31287 0 1341894 -306.31287 -306.31287 -2.7740713e-09 -2.3522147e-09 1.5868551e-08 -2.183855e-08 -306.31287 0 Loop time of 0.532076 on 1 procs for 639 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 = -306.312731371 -306.312870967 -306.312870967 Force two-norm initial, final = 0.14394 3.55451e-11 Force max component initial, final = 0.127246 2.58953e-11 Final line search alpha, max atom move = 1 2.58953e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46787 | 0.46787 | 0.46787 | 0.0 | 87.93 Neigh | 0.0044999 | 0.0044999 | 0.0044999 | 0.0 | 0.85 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 2.70 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.11 Other | | 0.04467 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341894 -306.31422 -306.31422 -56.835648 -162.14855 61.539884 -69.898277 -306.31422 0 1341900 -306.31455 -306.31455 40.596475 100.66443 -18.276659 39.401652 -306.31455 0 1342000 -306.31464 -306.31464 5.1118922 -1.2752337 9.5899509 7.0209592 -306.31464 0 1342100 -306.31464 -306.31464 -0.21555076 -0.49144077 0.56631248 -0.721524 -306.31464 0 1342200 -306.31464 -306.31464 -0.0061542229 -0.013201149 -0.013820848 0.0085593285 -306.31464 0 1342300 -306.31464 -306.31464 -0.00035526478 0.0013136749 0.00050934796 -0.0028888172 -306.31464 0 1342336 -306.31464 -306.31464 0.00017757979 0.00041150981 0.00029118482 -0.00016995525 -306.31464 0 Loop time of 0.382239 on 1 procs for 442 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.314224459 -306.314640812 -306.314640812 Force two-norm initial, final = 0.232414 6.57825e-07 Force max component initial, final = 0.192277 4.88025e-07 Final line search alpha, max atom move = 1 4.88025e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33304 | 0.33304 | 0.33304 | 0.0 | 87.13 Neigh | 0.0050254 | 0.0050254 | 0.0050254 | 0.0 | 1.31 Comm | 0.010956 | 0.010956 | 0.010956 | 0.0 | 2.87 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.11 Other | | 0.03271 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1342336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342336 -306.31924 -306.31924 -84.725369 -188.13958 80.488565 -146.5251 -306.31924 0 1342400 -306.32008 -306.32008 -4.7572895 -5.109971 -3.0009869 -6.1609107 -306.32008 0 1342500 -306.32009 -306.32009 -0.25063597 -0.25416644 -0.25061136 -0.24713012 -306.32009 0 1342600 -306.32009 -306.32009 -0.065897108 0.18760528 -0.10813789 -0.27715871 -306.32009 0 1342700 -306.32009 -306.32009 -0.018672474 0.0011207156 -0.02511255 -0.032025588 -306.32009 0 1342800 -306.32009 -306.32009 -0.0013138078 -0.0046870247 0.0001712756 0.00057432557 -306.32009 0 1342900 -306.32009 -306.32009 -7.7670724e-05 -8.4611993e-05 -7.1987606e-05 -7.6412572e-05 -306.32009 0 1343000 -306.32009 -306.32009 -3.2443441e-06 -3.0003225e-06 -3.240419e-06 -3.4922907e-06 -306.32009 0 1343100 -306.32009 -306.32009 -1.8604539e-10 -1.6382107e-08 2.5953972e-08 -1.0130002e-08 -306.32009 0 1343107 -306.32009 -306.32009 9.8967081e-10 1.5608658e-07 3.7999065e-07 -5.3310822e-07 -306.32009 0 Loop time of 0.675003 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.319242772 -306.320091189 -306.320091189 Force two-norm initial, final = 0.312564 8.0221e-10 Force max component initial, final = 0.223071 6.32064e-10 Final line search alpha, max atom move = 1 6.32064e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58612 | 0.58612 | 0.58612 | 0.0 | 86.83 Neigh | 0.008214 | 0.008214 | 0.008214 | 0.0 | 1.22 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 2.90 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.10 Other | | 0.06023 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1343107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343107 -306.32888 -306.32888 -103.94562 -188.8536 98.399297 -221.38254 -306.32888 0 1343200 -306.33027 -306.33027 0.89836966 5.3625109 -10.443972 7.7765699 -306.33027 0 1343300 -306.33028 -306.33028 -0.11829035 1.6387853 -0.27069518 -1.7229612 -306.33028 0 1343400 -306.33028 -306.33028 0.81611029 0.96139436 1.247148 0.23978851 -306.33028 0 1343500 -306.33028 -306.33028 0.011578192 -0.035569508 0.019330157 0.050973927 -306.33028 0 1343600 -306.33028 -306.33028 -0.18790441 -0.21734324 -0.13837901 -0.20799097 -306.33028 0 1343700 -306.33028 -306.33028 -0.0060298098 -0.022833563 0.0088190463 -0.0040749125 -306.33028 0 1343800 -306.33028 -306.33028 -0.0012124191 0.0027179506 -0.0098685114 0.0035133035 -306.33028 0 1343835 -306.33028 -306.33028 -0.01721401 -0.017293676 -0.017409069 -0.016939284 -306.33028 0 Loop time of 0.627672 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.328875991 -306.330278303 -306.330278303 Force two-norm initial, final = 0.381397 3.55309e-05 Force max component initial, final = 0.262439 2.06275e-05 Final line search alpha, max atom move = 1 2.06275e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53474 | 0.53474 | 0.53474 | 0.0 | 85.19 Neigh | 0.020169 | 0.020169 | 0.020169 | 0.0 | 3.21 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.96 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.05339 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1343835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343835 -306.34375 -306.34375 -116.23818 -163.89343 107.94498 -292.7661 -306.34375 0 1343900 -306.3457 -306.3457 -15.648992 -18.483167 -7.7692243 -20.694586 -306.3457 0 1344000 -306.34578 -306.34578 -0.5804142 1.2506677 1.3133472 -4.3052575 -306.34578 0 1344100 -306.34578 -306.34578 1.5719677 1.1353424 2.7533304 0.82723019 -306.34578 0 1344200 -306.34578 -306.34578 0.18054329 0.18192854 0.2021916 0.15750972 -306.34578 0 1344300 -306.34578 -306.34578 0.014519284 0.0134698 0.018807039 0.011281014 -306.34578 0 1344346 -306.34578 -306.34578 0.00033594138 0.0058031269 0.00018971774 -0.0049850205 -306.34578 0 Loop time of 0.448035 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 = -306.343751313 -306.345781557 -306.345781557 Force two-norm initial, final = 0.437564 9.2932e-06 Force max component initial, final = 0.346981 6.87722e-06 Final line search alpha, max atom move = 1 6.87722e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36835 | 0.36835 | 0.36835 | 0.0 | 82.21 Neigh | 0.029282 | 0.029282 | 0.029282 | 0.0 | 6.54 Comm | 0.013777 | 0.013777 | 0.013777 | 0.0 | 3.08 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.10 Other | | 0.03611 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1344346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344346 -306.36443 -306.36443 -122.15868 -115.40019 104.88486 -355.96071 -306.36443 0 1344400 -306.36691 -306.36691 20.278133 35.008427 9.7328181 16.093153 -306.36691 0 1344500 -306.36707 -306.36707 -0.19391269 -0.25516181 -0.65364798 0.32707172 -306.36707 0 1344600 -306.36707 -306.36707 0.3432451 0.12431272 0.2667944 0.63862818 -306.36707 0 1344700 -306.36707 -306.36707 0.32533108 0.3156537 0.35666046 0.30367908 -306.36707 0 1344800 -306.36707 -306.36707 0.1356945 0.15024076 0.12588084 0.1309619 -306.36707 0 1344900 -306.36707 -306.36707 0.013630595 0.012380925 0.0043933923 0.024117469 -306.36707 0 1345000 -306.36707 -306.36707 9.9027718e-07 -1.2434089e-05 4.1484548e-05 -2.6079627e-05 -306.36707 0 1345100 -306.36707 -306.36707 -1.2159152e-07 -9.2270092e-08 1.1145284e-08 -2.8364976e-07 -306.36707 0 1345139 -306.36707 -306.36707 2.1093937e-08 1.1655088e-09 4.1685068e-08 2.0431233e-08 -306.36707 0 Loop time of 0.687932 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.364427369 -306.367070034 -306.367070034 Force two-norm initial, final = 0.482015 5.77614e-11 Force max component initial, final = 0.421763 4.93611e-11 Final line search alpha, max atom move = 1 4.93611e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57928 | 0.57928 | 0.57928 | 0.0 | 84.21 Neigh | 0.029606 | 0.029606 | 0.029606 | 0.0 | 4.30 Comm | 0.020222 | 0.020222 | 0.020222 | 0.0 | 2.94 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.11 Other | | 0.05791 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1345139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345139 -306.39117 -306.39117 -124.22259 -58.340757 89.877103 -404.20413 -306.39117 0 1345200 -306.39405 -306.39405 -58.318138 -99.628488 -40.32944 -34.996487 -306.39405 0 1345300 -306.39426 -306.39426 2.8085926 4.7492586 2.0663829 1.6101362 -306.39426 0 1345400 -306.39426 -306.39426 1.7017366 2.5465291 0.022594022 2.5360867 -306.39426 0 1345500 -306.39426 -306.39426 -0.21249487 -0.057724224 -0.88070203 0.30094165 -306.39426 0 1345600 -306.39426 -306.39426 -0.00022499462 -0.00061604042 -0.0002840229 0.00022507947 -306.39426 0 1345700 -306.39426 -306.39426 0.0024410625 0.0019406193 0.0026073422 0.002775226 -306.39426 0 1345800 -306.39426 -306.39426 -8.0573861e-07 -1.6453844e-05 1.4103643e-05 -6.7015113e-08 -306.39426 0 1345900 -306.39426 -306.39426 9.0479606e-07 7.9049265e-07 1.0369972e-06 8.8689837e-07 -306.39426 0 1345963 -306.39426 -306.39426 4.7735683e-08 3.334953e-08 5.9685549e-08 5.0171971e-08 -306.39426 0 Loop time of 0.683286 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.391168074 -306.394258451 -306.394258451 Force two-norm initial, final = 0.517192 1.01491e-10 Force max component initial, final = 0.47878 7.0655e-11 Final line search alpha, max atom move = 1 7.0655e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56667 | 0.56667 | 0.56667 | 0.0 | 82.93 Neigh | 0.041107 | 0.041107 | 0.041107 | 0.0 | 6.02 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 3.00 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.05421 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 111 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 : 1345963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345963 -306.42309 -306.42309 -128.44013 -20.730255 64.771427 -429.36157 -306.42309 0 1346000 -306.42599 -306.42599 -14.200077 2.8943851 -28.525069 -16.969547 -306.42599 0 1346100 -306.42625 -306.42625 6.4762502 2.2492151 10.322593 6.8569428 -306.42625 0 1346200 -306.42627 -306.42627 -0.53537822 -0.48075683 -0.6506689 -0.47470894 -306.42627 0 1346300 -306.42627 -306.42627 -0.3796675 -0.41588761 -0.40811645 -0.31499844 -306.42627 0 1346400 -306.42627 -306.42627 0.48284078 0.11356636 0.40841438 0.92654162 -306.42627 0 1346500 -306.42627 -306.42627 0.13823943 0.12955706 -0.01529366 0.30045488 -306.42627 0 1346600 -306.42627 -306.42627 0.025221339 0.017724272 0.039307523 0.018632221 -306.42627 0 1346700 -306.42627 -306.42627 0.050135578 0.0219886 0.081413858 0.047004276 -306.42627 0 1346800 -306.42627 -306.42627 -0.00014146133 -0.00012902559 -0.00016502621 -0.00013033218 -306.42627 0 1346900 -306.42627 -306.42627 -6.7564111e-07 -9.4770544e-07 -4.2741312e-07 -6.5180477e-07 -306.42627 0 1346964 -306.42627 -306.42627 -5.2612219e-08 1.1333488e-07 3.2902609e-07 -6.0019763e-07 -306.42627 0 Loop time of 0.820324 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.423089279 -306.426272033 -306.426272033 Force two-norm initial, final = 0.535428 8.33483e-10 Force max component initial, final = 0.508416 7.10936e-10 Final line search alpha, max atom move = 1 7.10936e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69684 | 0.69684 | 0.69684 | 0.0 | 84.95 Neigh | 0.031229 | 0.031229 | 0.031229 | 0.0 | 3.81 Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 2.90 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.10 Other | | 0.06742 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1346964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346964 -306.45727 -306.45727 -130.77293 -7.7916537 33.326532 -417.85366 -306.45727 0 1347000 -306.45969 -306.45969 -3.5240439 0.44241141 -23.710846 12.696303 -306.45969 0 1347100 -306.45999 -306.45999 7.5266105 -0.34579747 23.496423 -0.57079451 -306.45999 0 1347200 -306.46 -306.46 2.3294863 2.0734147 1.491127 3.4239171 -306.46 0 1347300 -306.46 -306.46 -0.10713665 -0.099118562 -0.1616868 -0.060604591 -306.46 0 1347400 -306.46 -306.46 2.3736955e-05 -0.00044561992 -0.00059747212 0.0011143029 -306.46 0 1347500 -306.46 -306.46 1.1296141e-07 -1.0892717e-07 1.7029164e-07 2.7751976e-07 -306.46 0 1347600 -306.46 -306.46 1.181783e-08 2.1744565e-08 -3.3514583e-09 1.7060382e-08 -306.46 0 1347692 -306.46 -306.46 4.0457533e-09 4.9773118e-09 3.8927175e-09 3.2672306e-09 -306.46 0 Loop time of 0.578663 on 1 procs for 728 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.457274831 -306.459995911 -306.459995911 Force two-norm initial, final = 0.514116 9.62931e-12 Force max component initial, final = 0.494628 5.88923e-12 Final line search alpha, max atom move = 1 5.88923e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49563 | 0.49563 | 0.49563 | 0.0 | 85.65 Neigh | 0.018662 | 0.018662 | 0.018662 | 0.0 | 3.22 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 2.91 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Other | | 0.04687 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347692 -306.48885 -306.48885 -120.19209 -4.0530083 0.58306106 -357.10632 -306.48885 0 1347700 -306.48982 -306.48982 10.339427 17.806729 22.416808 -9.2052569 -306.48982 0 1347800 -306.49052 -306.49052 -4.4120092 -12.176225 4.6039251 -5.6637279 -306.49052 0 1347900 -306.49058 -306.49058 -0.063825328 -0.055596766 -0.10827838 -0.027600836 -306.49058 0 1348000 -306.49058 -306.49058 -0.1616577 -0.16329422 -0.18058173 -0.14109716 -306.49058 0 1348100 -306.49058 -306.49058 0.089087577 0.095033095 0.064949105 0.10728053 -306.49058 0 1348200 -306.49058 -306.49058 0.014502457 0.00011029454 0.042686736 0.00071034079 -306.49058 0 1348300 -306.49058 -306.49058 0.00036766451 0.0072642382 0.0022187269 -0.0083799716 -306.49058 0 1348376 -306.49058 -306.49058 -0.0014033856 0.00029738249 -0.0013805306 -0.0031270086 -306.49058 0 Loop time of 0.585832 on 1 procs for 684 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.488848211 -306.490582451 -306.490582451 Force two-norm initial, final = 0.435609 4.18516e-06 Force max component initial, final = 0.42259 3.70136e-06 Final line search alpha, max atom move = 1 3.70136e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48406 | 0.48406 | 0.48406 | 0.0 | 82.63 Neigh | 0.036995 | 0.036995 | 0.036995 | 0.0 | 6.31 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 2.91 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.04702 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1348376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348376 -306.5121 -306.5121 -94.176452 -8.128395 -27.955026 -246.44593 -306.5121 0 1348400 -306.51264 -306.51264 34.729427 34.39754 35.116303 34.674438 -306.51264 0 1348500 -306.51277 -306.51277 0.54589263 0.29546889 1.1361494 0.20605962 -306.51277 0 1348600 -306.51277 -306.51277 -0.93980312 -0.67352576 -1.6767404 -0.46914317 -306.51277 0 1348700 -306.51277 -306.51277 -0.052137263 -0.097574671 -0.028874385 -0.029962732 -306.51277 0 1348800 -306.51277 -306.51277 -0.061811037 -0.075909937 -0.050797212 -0.058725964 -306.51277 0 1348900 -306.51277 -306.51277 -0.00011549298 -8.1373409e-05 -0.00013370699 -0.00013139853 -306.51277 0 1349000 -306.51277 -306.51277 -3.8632648e-06 2.9882046e-06 -1.8335621e-05 3.7576219e-06 -306.51277 0 1349100 -306.51277 -306.51277 -2.7412537e-08 3.1972398e-07 -8.2089715e-08 -3.1987187e-07 -306.51277 0 1349200 -306.51277 -306.51277 6.3377518e-09 4.3615722e-08 1.140019e-08 -3.6002657e-08 -306.51277 0 1349300 -306.51277 -306.51277 -1.3653326e-08 -1.6475624e-08 -1.062972e-08 -1.3854634e-08 -306.51277 0 1349329 -306.51277 -306.51277 -1.7690585e-09 -2.2077948e-09 -2.0133681e-09 -1.0860124e-09 -306.51277 0 Loop time of 0.805043 on 1 procs for 953 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.512102344 -306.512767443 -306.512767443 Force two-norm initial, final = 0.300118 4.88149e-12 Force max component initial, final = 0.291564 2.61127e-12 Final line search alpha, max atom move = 1 2.61127e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6875 | 0.6875 | 0.6875 | 0.0 | 85.40 Neigh | 0.021683 | 0.021683 | 0.021683 | 0.0 | 2.69 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 2.90 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.10 Other | | 0.07149 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1349329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349329 -306.52263 -306.52263 -58.424821 -19.397932 -51.548053 -104.32848 -306.52263 0 1349400 -306.52271 -306.52271 -0.93621491 -0.28087408 -1.3452652 -1.1825055 -306.52271 0 1349500 -306.52271 -306.52271 -0.54643466 -0.55322988 -0.83044549 -0.25562862 -306.52271 0 1349600 -306.52271 -306.52271 -0.31178628 -0.31549944 -0.50053724 -0.11932215 -306.52271 0 1349700 -306.52271 -306.52271 -0.61300562 -0.68779976 -0.13978153 -1.0114356 -306.52271 0 1349800 -306.52271 -306.52271 -0.14721156 0.062073222 -0.132239 -0.37146891 -306.52271 0 1349900 -306.52271 -306.52271 0.30763585 0.26022592 0.31121772 0.35146391 -306.52271 0 1350000 -306.52271 -306.52271 0.03936245 0.052644275 0.0058069337 0.059636142 -306.52271 0 1350100 -306.52271 -306.52271 -0.000221603 -1.8311858e-05 9.9979986e-05 -0.00074647713 -306.52271 0 1350200 -306.52271 -306.52271 -1.8477026e-07 2.7221001e-07 -7.6049427e-07 -6.6026523e-08 -306.52271 0 1350219 -306.52271 -306.52271 3.5823305e-07 4.7550933e-07 2.3496324e-07 3.642266e-07 -306.52271 0 Loop time of 0.732501 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.522629487 -306.522712685 -306.522712685 Force two-norm initial, final = 0.140891 7.94005e-10 Force max component initial, final = 0.123408 5.62399e-10 Final line search alpha, max atom move = 1 5.62399e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64141 | 0.64141 | 0.64141 | 0.0 | 87.57 Neigh | 0.0064685 | 0.0064685 | 0.0064685 | 0.0 | 0.88 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.10 Other | | 0.06288 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1350219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350219 -306.51915 -306.51915 -22.115926 -33.972262 -72.689097 40.31358 -306.51915 0 1350300 -306.51936 -306.51936 0.90219773 1.0718852 0.66037255 0.97433548 -306.51936 0 1350400 -306.51936 -306.51936 0.44928805 0.64059721 0.50192848 0.20533848 -306.51936 0 1350500 -306.51936 -306.51936 0.46256396 0.53248409 0.65835866 0.19684913 -306.51936 0 1350600 -306.51936 -306.51936 -0.061052043 -0.045030326 -0.025303352 -0.11282245 -306.51936 0 1350700 -306.51936 -306.51936 0.00052478792 0.0031225234 0.055070355 -0.056618515 -306.51936 0 1350776 -306.51936 -306.51936 0.0024644901 0.019172006 3.4013104e-05 -0.011812549 -306.51936 0 Loop time of 0.445109 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.519145871 -306.519361263 -306.519361263 Force two-norm initial, final = 0.119545 2.70875e-05 Force max component initial, final = 0.085975 2.26766e-05 Final line search alpha, max atom move = 1 2.26766e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38787 | 0.38787 | 0.38787 | 0.0 | 87.14 Neigh | 0.0067899 | 0.0067899 | 0.0067899 | 0.0 | 1.53 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 2.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03758 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1350776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350776 -306.50361 -306.50361 9.8996754 -44.426647 -91.427783 165.55346 -306.50361 0 1350800 -306.50441 -306.50441 -9.6549798 -13.547673 -2.3353242 -13.081942 -306.50441 0 1350900 -306.50446 -306.50446 -1.875587 -2.9449544 -0.010482628 -2.6713239 -306.50446 0 1351000 -306.50446 -306.50446 0.030577275 -0.61457134 0.091988138 0.61431503 -306.50446 0 1351100 -306.50446 -306.50446 -0.99865496 -1.1120411 -1.1238252 -0.76009861 -306.50446 0 1351200 -306.50446 -306.50446 0.027238284 -0.0062754198 0.10498558 -0.016995304 -306.50446 0 1351300 -306.50446 -306.50446 0.00060869813 -0.0011463277 0.0039619624 -0.00098954029 -306.50446 0 1351400 -306.50446 -306.50446 7.2513886e-06 9.8710021e-05 -1.2723196e-05 -6.423266e-05 -306.50446 0 1351500 -306.50446 -306.50446 -0.00011903411 -0.0001266936 -2.0354726e-05 -0.000210054 -306.50446 0 1351600 -306.50446 -306.50446 -3.4858044e-07 -3.3930007e-07 -4.1223241e-07 -2.9420883e-07 -306.50446 0 1351700 -306.50446 -306.50446 -2.3291857e-08 -2.2265817e-08 -1.8075576e-08 -2.9534178e-08 -306.50446 0 1351713 -306.50446 -306.50446 -6.097125e-09 -6.0186672e-09 -5.1306493e-09 -7.1420584e-09 -306.50446 0 Loop time of 0.774188 on 1 procs for 937 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.503614912 -306.504463316 -306.504463316 Force two-norm initial, final = 0.251436 1.4498e-11 Force max component initial, final = 0.19581 8.44568e-12 Final line search alpha, max atom move = 1 8.44568e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66735 | 0.66735 | 0.66735 | 0.0 | 86.20 Neigh | 0.018335 | 0.018335 | 0.018335 | 0.0 | 2.37 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 2.83 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.10 Other | | 0.06567 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1351713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351713 -306.47998 -306.47998 39.740367 -37.337854 -105.50891 262.06786 -306.47998 0 1351800 -306.48157 -306.48157 -0.93356201 -0.09758105 -2.9891523 0.28604732 -306.48157 0 1351900 -306.48158 -306.48158 -0.032168346 -0.058777088 -0.038811594 0.0010836438 -306.48158 0 1352000 -306.48158 -306.48158 0.029397249 0.019324402 0.070093855 -0.0012265116 -306.48158 0 1352100 -306.48158 -306.48158 -0.000102227 0.0002053189 7.0554691e-05 -0.00058255459 -306.48158 0 1352200 -306.48158 -306.48158 8.4162075e-07 6.7966783e-07 -4.0750111e-06 5.9202055e-06 -306.48158 0 1352297 -306.48158 -306.48158 1.9717104e-08 1.7817247e-08 1.8745307e-08 2.2588758e-08 -306.48158 0 Loop time of 0.498757 on 1 procs for 584 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.479982065 -306.48158357 -306.48158357 Force two-norm initial, final = 0.364175 4.96564e-11 Force max component initial, final = 0.309978 2.67116e-11 Final line search alpha, max atom move = 1 2.67116e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42292 | 0.42292 | 0.42292 | 0.0 | 84.80 Neigh | 0.018513 | 0.018513 | 0.018513 | 0.0 | 3.71 Comm | 0.014475 | 0.014475 | 0.014475 | 0.0 | 2.90 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.10 Other | | 0.04226 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1352297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352297 -306.45243 -306.45243 80.020612 15.124538 -111.68253 336.61983 -306.45243 0 1352300 -306.45272 -306.45272 227.72829 161.57716 124.12267 397.48505 -306.45272 0 1352400 -306.45464 -306.45464 -1.1334157 -7.3392582 0.32803018 3.610981 -306.45464 0 1352500 -306.45465 -306.45465 -1.2671171 0.57228617 -1.9205401 -2.4530973 -306.45465 0 1352600 -306.45465 -306.45465 -1.0837183 -1.7514913 -0.72308176 -0.77658175 -306.45465 0 1352700 -306.45466 -306.45466 -1.6648118 -1.1334064 -2.0863388 -1.7746903 -306.45466 0 1352800 -306.45466 -306.45466 -0.035977567 -0.031247797 -0.069237081 -0.0074478228 -306.45466 0 1352900 -306.45466 -306.45466 -0.013732051 -0.017028256 -0.0099828276 -0.014185069 -306.45466 0 1353000 -306.45466 -306.45466 -0.0004492944 -0.00082499559 -0.00074804082 0.00022515322 -306.45466 0 1353100 -306.45466 -306.45466 5.4690237e-08 -3.7381618e-07 3.5642337e-07 1.8146352e-07 -306.45466 0 1353180 -306.45466 -306.45466 -5.5258665e-09 1.1061852e-09 -9.9104652e-09 -7.7733196e-09 -306.45466 0 Loop time of 0.719634 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.452426538 -306.454655561 -306.454655561 Force two-norm initial, final = 0.449712 7.5283e-11 Force max component initial, final = 0.398195 1.92712e-11 Final line search alpha, max atom move = 1 1.92712e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62265 | 0.62265 | 0.62265 | 0.0 | 86.52 Neigh | 0.015732 | 0.015732 | 0.015732 | 0.0 | 2.19 Comm | 0.020237 | 0.020237 | 0.020237 | 0.0 | 2.81 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.06013 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1353180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353180 -306.42435 -306.42435 123.57198 92.590503 -109.18504 387.31047 -306.42435 0 1353200 -306.42662 -306.42662 -40.581089 -104.3121 58.00625 -75.437419 -306.42662 0 1353300 -306.42691 -306.42691 6.5639578 5.9668813 11.505087 2.2199056 -306.42691 0 1353400 -306.42692 -306.42692 -0.011881874 -0.0060222055 0.039348851 -0.068972268 -306.42692 0 1353500 -306.42692 -306.42692 0.002815467 -0.0060444419 0.006369668 0.0081211749 -306.42692 0 1353600 -306.42692 -306.42692 9.2459515e-05 0.00013432289 3.5649325e-05 0.00010740633 -306.42692 0 1353700 -306.42692 -306.42692 1.5203303e-08 1.4656149e-08 -5.6015161e-08 8.696892e-08 -306.42692 0 1353772 -306.42692 -306.42692 6.9923781e-09 1.2093512e-08 -3.4066939e-09 1.2290316e-08 -306.42692 0 Loop time of 0.520351 on 1 procs for 592 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 = -306.424347156 -306.426916428 -306.426916428 Force two-norm initial, final = 0.517439 2.19707e-11 Force max component initial, final = 0.458226 1.45378e-11 Final line search alpha, max atom move = 1 1.45378e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43958 | 0.43958 | 0.43958 | 0.0 | 84.48 Neigh | 0.020694 | 0.020694 | 0.020694 | 0.0 | 3.98 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 2.99 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.10 Other | | 0.04393 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1353772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353772 -306.39818 -306.39818 155.99657 160.78979 -99.744258 406.94416 -306.39818 0 1353800 -306.40049 -306.40049 -9.8758723 -8.663872 -12.914283 -8.0494616 -306.40049 0 1353900 -306.40072 -306.40072 2.0505347 1.3636832 2.737204 2.0507168 -306.40072 0 1354000 -306.40073 -306.40073 0.019441688 -1.2395046 0.99757769 0.30025198 -306.40073 0 1354100 -306.40073 -306.40073 0.51899232 1.1049036 0.47716809 -0.025094721 -306.40073 0 1354200 -306.40073 -306.40073 -0.12821638 -0.15580651 -0.10987789 -0.11896475 -306.40073 0 1354300 -306.40073 -306.40073 4.9287105e-05 -0.00022768502 0.0014060321 -0.0010304857 -306.40073 0 1354400 -306.40073 -306.40073 8.9377009e-06 2.1888806e-05 9.4394284e-06 -4.5151317e-06 -306.40073 0 1354500 -306.40073 -306.40073 -1.7038168e-08 -1.0786256e-06 2.7022997e-06 -1.6747886e-06 -306.40073 0 1354540 -306.40073 -306.40073 4.646076e-09 -4.3922745e-09 3.2890564e-08 -1.4560061e-08 -306.40073 0 Loop time of 0.661931 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.398181846 -306.400726566 -306.400726566 Force two-norm initial, final = 0.556636 2.00957e-10 Force max component initial, final = 0.481553 4.48661e-11 Final line search alpha, max atom move = 1 4.48661e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55501 | 0.55501 | 0.55501 | 0.0 | 83.85 Neigh | 0.031295 | 0.031295 | 0.031295 | 0.0 | 4.73 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 3.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.10 Other | | 0.05485 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1354540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354540 -306.37551 -306.37551 180.3848 215.60322 -82.633501 408.18467 -306.37551 0 1354600 -306.37772 -306.37772 -2.0501262 -20.348692 -16.891539 31.089853 -306.37772 0 1354700 -306.3778 -306.3778 0.35845276 0.41213285 0.27806834 0.38515708 -306.3778 0 1354800 -306.3778 -306.3778 0.085133113 0.13026776 -0.23497664 0.36010822 -306.3778 0 1354900 -306.3778 -306.3778 -0.084838769 0.2677484 0.24521323 -0.76747794 -306.3778 0 1355000 -306.3778 -306.3778 0.0048484437 0.0045237702 0.0045109745 0.0055105863 -306.3778 0 1355071 -306.3778 -306.3778 0.00049605661 8.2390879e-05 -0.00014451624 0.0015502952 -306.3778 0 Loop time of 0.485198 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.375510373 -306.377802079 -306.377802079 Force two-norm initial, final = 0.575828 3.62098e-06 Force max component initial, final = 0.483141 1.83484e-06 Final line search alpha, max atom move = 1 1.83484e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40759 | 0.40759 | 0.40759 | 0.0 | 84.00 Neigh | 0.021164 | 0.021164 | 0.021164 | 0.0 | 4.36 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 3.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.10 Other | | 0.04129 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1355071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355071 -306.35734 -306.35734 201.92734 259.64987 -59.6196 405.75175 -306.35734 0 1355100 -306.35905 -306.35905 3.0960783 1.5839932 6.4039816 1.30026 -306.35905 0 1355200 -306.35926 -306.35926 -0.45493092 0.80597404 -0.078207539 -2.0925593 -306.35926 0 1355300 -306.3593 -306.3593 0.35549606 -0.29304522 0.3294423 1.0300911 -306.3593 0 1355400 -306.3593 -306.3593 0.31892298 -0.14216756 0.3697334 0.72920311 -306.3593 0 1355500 -306.3593 -306.3593 0.17939042 0.16967625 0.16909407 0.19940095 -306.3593 0 1355600 -306.3593 -306.3593 -0.01274948 0.024921311 -0.019311412 -0.043858339 -306.3593 0 1355680 -306.3593 -306.3593 0.015901778 0.017094637 0.015633565 0.014977133 -306.3593 0 Loop time of 0.540227 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.357336923 -306.359302105 -306.359302105 Force two-norm initial, final = 0.589979 3.71176e-05 Force max component initial, final = 0.480397 2.02408e-05 Final line search alpha, max atom move = 1 2.02408e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44918 | 0.44918 | 0.44918 | 0.0 | 83.15 Neigh | 0.029016 | 0.029016 | 0.029016 | 0.0 | 5.37 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 3.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.11 Other | | 0.04492 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1355680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355680 -306.344 -306.344 205.18284 264.83131 -38.784321 389.50154 -306.344 0 1355700 -306.34522 -306.34522 29.336293 13.210086 -46.785144 121.58394 -306.34522 0 1355800 -306.34554 -306.34554 -0.35316445 -1.1681922 0.79965068 -0.69095183 -306.34554 0 1355900 -306.34554 -306.34554 -0.62703696 -0.94267729 -0.88281168 -0.055621903 -306.34554 0 1356000 -306.34554 -306.34554 -0.22052827 -0.51883312 -0.11717769 -0.025574001 -306.34554 0 1356100 -306.34554 -306.34554 0.09509324 0.12815272 0.051477349 0.10564966 -306.34554 0 1356200 -306.34554 -306.34554 0.00073674124 0.028140353 -0.026999961 0.0010698319 -306.34554 0 1356300 -306.34554 -306.34554 -0.0078372897 -0.025130827 0.014498895 -0.012879937 -306.34554 0 1356400 -306.34554 -306.34554 0.024536319 0.010792429 -0.011073319 0.073889846 -306.34554 0 1356500 -306.34554 -306.34554 0.0044171454 0.0050708208 0.0033205125 0.0048601031 -306.34554 0 1356600 -306.34554 -306.34554 -6.4975106e-07 1.0291052e-05 0.0001093297 -0.00012157001 -306.34554 0 1356700 -306.34554 -306.34554 -3.7135348e-06 -3.1435974e-06 -3.821485e-06 -4.1755221e-06 -306.34554 0 1356776 -306.34554 -306.34554 1.3119728e-07 1.1988987e-07 1.312154e-07 1.4248657e-07 -306.34554 0 Loop time of 1.00609 on 1 procs for 1096 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343999832 -306.345542198 -306.345542198 Force two-norm initial, final = 0.570026 3.19126e-10 Force max component initial, final = 0.461304 1.68751e-10 Final line search alpha, max atom move = 1 1.68751e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85242 | 0.85242 | 0.85242 | 0.0 | 84.73 Neigh | 0.037596 | 0.037596 | 0.037596 | 0.0 | 3.74 Comm | 0.028856 | 0.028856 | 0.028856 | 0.0 | 2.87 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.10 Other | | 0.08602 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1356776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356776 -306.33504 -306.33504 180.76739 218.99466 -17.968297 341.2758 -306.33504 0 1356800 -306.33583 -306.33583 -6.1154832 -5.8576945 -5.8125401 -6.6762148 -306.33583 0 1356900 -306.33605 -306.33605 4.9934076 1.5365065 8.138479 5.3052373 -306.33605 0 1357000 -306.33605 -306.33605 -0.039444516 -0.52933892 0.029486222 0.38151915 -306.33605 0 1357100 -306.33605 -306.33605 0.14563416 0.18860627 0.15653576 0.091760454 -306.33605 0 1357200 -306.33605 -306.33605 -0.0028454497 0.013708191 0.0004786093 -0.022723149 -306.33605 0 1357300 -306.33605 -306.33605 4.0670234e-06 0.00077383143 0.00022775948 -0.00098938984 -306.33605 0 1357400 -306.33605 -306.33605 -5.7539035e-07 1.699254e-05 1.9494343e-06 -2.0668146e-05 -306.33605 0 1357500 -306.33605 -306.33605 4.9279183e-07 5.4281033e-07 4.4720974e-07 4.8835542e-07 -306.33605 0 1357574 -306.33605 -306.33605 -1.3953423e-09 -3.2281028e-09 8.9222246e-10 -1.8501466e-09 -306.33605 0 Loop time of 0.724644 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.335044878 -306.336049539 -306.336049539 Force two-norm initial, final = 0.4871 9.84103e-12 Force max component initial, final = 0.404319 3.82481e-12 Final line search alpha, max atom move = 1 3.82481e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60647 | 0.60647 | 0.60647 | 0.0 | 83.69 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 4.91 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 2.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.10 Other | | 0.06079 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 79 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 : 1357574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357574 -306.32932 -306.32932 131.0313 128.22415 2.780344 262.08941 -306.32932 0 1357600 -306.32968 -306.32968 -57.629715 -45.879662 -67.169912 -59.839571 -306.32968 0 1357700 -306.32979 -306.32979 -0.44607441 -1.1869129 -2.0711434 1.9198331 -306.32979 0 1357800 -306.3298 -306.3298 -0.96950578 -0.035137059 -2.2089004 -0.66447985 -306.3298 0 1357900 -306.3298 -306.3298 -0.61025729 -0.5290344 -1.5680571 0.26631966 -306.3298 0 1358000 -306.3298 -306.3298 -0.61494036 -0.83608087 -0.45399985 -0.55474036 -306.3298 0 1358100 -306.3298 -306.3298 0.0032027703 0.0086042324 -0.0023075565 0.0033116352 -306.3298 0 1358128 -306.3298 -306.3298 0.025356699 0.015848534 0.028981218 0.031240344 -306.3298 0 Loop time of 0.496774 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329317416 -306.329796881 -306.329796881 Force two-norm initial, final = 0.348739 5.44575e-05 Force max component initial, final = 0.310595 3.70204e-05 Final line search alpha, max atom move = 1 3.70204e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40963 | 0.40963 | 0.40963 | 0.0 | 82.46 Neigh | 0.031667 | 0.031667 | 0.031667 | 0.0 | 6.37 Comm | 0.014592 | 0.014592 | 0.014592 | 0.0 | 2.94 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.09 Other | | 0.04028 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1358128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358128 -306.32565 -306.32565 71.729504 18.487595 23.613121 173.0878 -306.32565 0 1358200 -306.3258 -306.3258 -6.8286631 -15.743208 -13.336139 8.5933574 -306.3258 0 1358300 -306.32581 -306.32581 -0.021149406 0.17973065 -0.073350012 -0.16982885 -306.32581 0 1358400 -306.32581 -306.32581 0.016804248 0.016241509 0.018771317 0.015399918 -306.32581 0 1358500 -306.32581 -306.32581 -5.8899486e-06 -0.0019512697 0.0018484737 8.5126099e-05 -306.32581 0 1358600 -306.32581 -306.32581 -2.1864643e-09 -1.4776542e-08 1.0592667e-08 -2.3755177e-09 -306.32581 0 1358700 -306.32581 -306.32581 2.3747627e-10 -1.0726159e-08 2.5098509e-08 -1.3659922e-08 -306.32581 0 1358712 -306.32581 -306.32581 -2.4237445e-09 -4.9943505e-09 -2.9845998e-09 7.0771685e-10 -306.32581 0 Loop time of 0.491724 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.325652593 -306.32580876 -306.32580876 Force two-norm initial, final = 0.209246 9.29166e-12 Force max component initial, final = 0.205165 5.92084e-12 Final line search alpha, max atom move = 1 5.92084e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42025 | 0.42025 | 0.42025 | 0.0 | 85.46 Neigh | 0.015467 | 0.015467 | 0.015467 | 0.0 | 3.15 Comm | 0.013954 | 0.013954 | 0.013954 | 0.0 | 2.84 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.04144 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1358712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358712 -306.32361 -306.32361 15.263338 -85.310506 45.177474 85.923045 -306.32361 0 1358800 -306.3237 -306.3237 1.0892821 0.87412245 0.26175324 2.1319706 -306.3237 0 1358900 -306.3237 -306.3237 0.97289369 0.93982831 1.588669 0.39018371 -306.3237 0 1359000 -306.3237 -306.3237 0.84307086 0.69715004 1.5028042 0.32925828 -306.3237 0 1359100 -306.3237 -306.3237 0.20186075 -0.052593945 0.69664014 -0.038463936 -306.3237 0 1359200 -306.3237 -306.3237 0.0015857508 0.0046688676 -0.0034680482 0.0035564329 -306.3237 0 1359300 -306.3237 -306.3237 0.0031502615 0.0038728252 0.0030880518 0.0024899076 -306.3237 0 1359400 -306.3237 -306.3237 0.0005221427 -0.00035205781 0.0018677383 5.074764e-05 -306.3237 0 1359500 -306.3237 -306.3237 3.0970559e-07 -3.2413225e-06 -3.6101041e-06 7.7805434e-06 -306.3237 0 1359600 -306.3237 -306.3237 2.7833333e-08 1.9348677e-08 2.2211162e-08 4.1940162e-08 -306.3237 0 1359641 -306.3237 -306.3237 3.7374646e-09 3.4478982e-09 4.8247449e-09 2.9397508e-09 -306.3237 0 Loop time of 0.812463 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.323611353 -306.323704092 -306.323704092 Force two-norm initial, final = 0.156589 8.50661e-12 Force max component initial, final = 0.101858 5.71929e-12 Final line search alpha, max atom move = 1 5.71929e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71102 | 0.71102 | 0.71102 | 0.0 | 87.51 Neigh | 0.005054 | 0.005054 | 0.005054 | 0.0 | 0.62 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 2.73 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.10 Other | | 0.07325 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359641 -306.32357 -306.32357 -31.936775 -164.82868 66.959956 2.0584007 -306.32357 0 1359700 -306.32383 -306.32383 0.94899144 -0.12157292 1.0853879 1.8831594 -306.32383 0 1359800 -306.32383 -306.32383 0.74343095 0.3137283 0.11453193 1.8020326 -306.32383 0 1359900 -306.32383 -306.32383 0.64165571 1.3814737 0.033422369 0.51007105 -306.32383 0 1360000 -306.32383 -306.32383 0.39251453 0.28120714 0.92080133 -0.024464893 -306.32383 0 1360100 -306.32383 -306.32383 0.20138726 0.52648916 0.40614593 -0.32847333 -306.32383 0 1360200 -306.32383 -306.32383 0.033483529 0.039469923 0.014982981 0.045997682 -306.32383 0 1360300 -306.32383 -306.32383 0.023936025 0.042286373 -0.00081654185 0.030338244 -306.32383 0 1360400 -306.32383 -306.32383 -0.0008290185 -0.0054750428 -0.002565695 0.0055536823 -306.32383 0 1360500 -306.32383 -306.32383 3.2839635e-06 2.3924321e-05 -1.0456226e-05 -3.6162046e-06 -306.32383 0 1360600 -306.32383 -306.32383 8.2291477e-09 -6.6752018e-08 9.3857699e-08 -2.4182377e-09 -306.32383 0 1360642 -306.32383 -306.32383 3.7214689e-11 -1.370042e-09 1.6129429e-08 -1.4647742e-08 -306.32383 0 Loop time of 0.871109 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.323574938 -306.323833903 -306.323833903 Force two-norm initial, final = 0.218752 2.64074e-11 Force max component initial, final = 0.1954 1.9117e-11 Final line search alpha, max atom move = 1 1.9117e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76578 | 0.76578 | 0.76578 | 0.0 | 87.91 Neigh | 0.0025272 | 0.0025272 | 0.0025272 | 0.0 | 0.29 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 2.73 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.07791 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1360642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360642 -306.32661 -306.32661 -67.587883 -209.41976 86.158438 -79.502322 -306.32661 0 1360700 -306.3272 -306.3272 -7.2781383 -8.4538997 -4.1655153 -9.2149999 -306.3272 0 1360800 -306.32721 -306.32721 -0.30295698 -0.25693612 -0.20978527 -0.44214954 -306.32721 0 1360900 -306.32721 -306.32721 -0.64090868 -0.94875697 -0.3590705 -0.61489858 -306.32721 0 1361000 -306.32721 -306.32721 -0.024347139 -0.074204644 -0.015997895 0.017161122 -306.32721 0 1361100 -306.32721 -306.32721 0.0013654104 -0.0068000072 -0.017373507 0.028269745 -306.32721 0 1361200 -306.32721 -306.32721 -6.4353334e-05 -5.9402402e-05 -6.5990198e-05 -6.7667402e-05 -306.32721 0 1361224 -306.32721 -306.32721 -3.3800659e-05 -3.3485566e-05 -3.4937099e-05 -3.2979312e-05 -306.32721 0 Loop time of 0.499777 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.326606248 -306.327212762 -306.327212762 Force two-norm initial, final = 0.296116 7.47288e-08 Force max component initial, final = 0.248245 4.13995e-08 Final line search alpha, max atom move = 1 4.13995e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4341 | 0.4341 | 0.4341 | 0.0 | 86.86 Neigh | 0.0076325 | 0.0076325 | 0.0076325 | 0.0 | 1.53 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 2.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.10 Other | | 0.04313 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1361224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361224 -306.33409 -306.33409 -92.491426 -218.73335 100.64098 -159.38191 -306.33409 0 1361300 -306.33516 -306.33516 -2.832585 -12.767073 0.13897767 4.1303404 -306.33516 0 1361400 -306.33518 -306.33518 -0.15062317 -0.21883906 -0.095447456 -0.13758299 -306.33518 0 1361500 -306.33518 -306.33518 -0.090265199 0.050152243 -0.26471446 -0.05623338 -306.33518 0 1361600 -306.33518 -306.33518 -0.001316307 -0.028761705 0.0032300967 0.021582687 -306.33518 0 1361700 -306.33518 -306.33518 0.005794438 0.0068178043 0.016290635 -0.0057251256 -306.33518 0 1361800 -306.33518 -306.33518 0.00011841367 0.00021691365 6.3340853e-05 7.4986498e-05 -306.33518 0 1361900 -306.33518 -306.33518 7.0355047e-06 6.9900107e-06 1.4239409e-05 -1.229058e-07 -306.33518 0 1362000 -306.33518 -306.33518 -9.1215188e-07 -9.6620603e-07 -1.005748e-06 -7.645016e-07 -306.33518 0 1362042 -306.33518 -306.33518 -2.9771756e-09 -1.525582e-10 -2.6531216e-09 -6.125847e-09 -306.33518 0 Loop time of 0.710619 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 = -306.33408608 -306.335177068 -306.335177068 Force two-norm initial, final = 0.35742 1.4976e-11 Force max component initial, final = 0.259248 7.26024e-12 Final line search alpha, max atom move = 1 7.26024e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60805 | 0.60805 | 0.60805 | 0.0 | 85.57 Neigh | 0.018071 | 0.018071 | 0.018071 | 0.0 | 2.54 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 2.96 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.10 Other | | 0.06255 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1362042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362042 -306.34696 -306.34696 -106.79367 -198.4794 112.7179 -234.61952 -306.34696 0 1362100 -306.34855 -306.34855 -6.1006741 2.9972606 -10.727871 -10.571412 -306.34855 0 1362200 -306.34861 -306.34861 1.5700386 0.62862673 1.6040853 2.4774036 -306.34861 0 1362300 -306.34861 -306.34861 0.40645443 0.70979231 0.31979094 0.18978005 -306.34861 0 1362400 -306.34861 -306.34861 -0.10403998 -0.12837533 -0.10891679 -0.074827832 -306.34861 0 1362500 -306.34861 -306.34861 0.017485681 0.027245289 0.022776525 0.0024352283 -306.34861 0 1362600 -306.34861 -306.34861 0.00014470031 0.00025705358 0.00034454608 -0.00016749873 -306.34861 0 1362700 -306.34861 -306.34861 1.8346839e-08 2.3601057e-08 5.7157458e-08 -2.5717997e-08 -306.34861 0 1362800 -306.34861 -306.34861 -9.4760003e-09 -1.4267745e-08 1.4356196e-08 -2.8516452e-08 -306.34861 0 1362876 -306.34861 -306.34861 2.1906277e-09 -1.7682079e-10 2.5374822e-09 4.2112217e-09 -306.34861 0 Loop time of 0.67445 on 1 procs for 834 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.346956304 -306.348608246 -306.348608246 Force two-norm initial, final = 0.405962 6.04638e-12 Force max component initial, final = 0.278019 4.99046e-12 Final line search alpha, max atom move = 1 4.99046e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58344 | 0.58344 | 0.58344 | 0.0 | 86.51 Neigh | 0.011932 | 0.011932 | 0.011932 | 0.0 | 1.77 Comm | 0.01976 | 0.01976 | 0.01976 | 0.0 | 2.93 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.05851 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1362876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362876 -306.36548 -306.36548 -109.7031 -149.729 119.40765 -298.78796 -306.36548 0 1362900 -306.36735 -306.36735 49.0962 87.267419 100.31239 -40.291214 -306.36735 0 1363000 -306.36766 -306.36766 2.3794495 3.0957655 1.469418 2.5731651 -306.36766 0 1363100 -306.36766 -306.36766 0.59944848 0.69370361 0.73240594 0.37223588 -306.36766 0 1363200 -306.36766 -306.36766 0.075501857 0.22758116 -0.22458961 0.22351402 -306.36766 0 1363300 -306.36766 -306.36766 0.029547401 0.025217849 -0.0089995426 0.072423898 -306.36766 0 1363400 -306.36766 -306.36766 0.00047592529 0.0076506355 -0.0089807396 0.00275788 -306.36766 0 1363500 -306.36766 -306.36766 4.595028e-05 3.293619e-05 6.4870717e-05 4.0043932e-05 -306.36766 0 1363600 -306.36766 -306.36766 5.9376976e-08 1.1864442e-07 3.8707776e-08 2.0778727e-08 -306.36766 0 1363700 -306.36766 -306.36766 -6.0865716e-09 -8.9209429e-09 -2.0240293e-08 1.0901521e-08 -306.36766 0 1363771 -306.36766 -306.36766 -2.5263447e-09 -3.4005083e-09 -2.4356127e-09 -1.7429131e-09 -306.36766 0 Loop time of 0.752503 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.365482895 -306.367662001 -306.367662001 Force two-norm initial, final = 0.440315 6.81954e-12 Force max component initial, final = 0.353969 4.02808e-12 Final line search alpha, max atom move = 1 4.02808e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63484 | 0.63484 | 0.63484 | 0.0 | 84.36 Neigh | 0.029249 | 0.029249 | 0.029249 | 0.0 | 3.89 Comm | 0.022147 | 0.022147 | 0.022147 | 0.0 | 2.94 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.11 Other | | 0.06532 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1363771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363771 -306.38944 -306.38944 -102.94336 -80.883291 116.2689 -344.21568 -306.38944 0 1363800 -306.39164 -306.39164 34.617034 10.411383 39.306466 54.133253 -306.39164 0 1363900 -306.39196 -306.39196 1.1290697 -0.76765995 1.7789238 2.3759454 -306.39196 0 1364000 -306.39196 -306.39196 1.0787494 0.57958856 1.06165 1.5950096 -306.39196 0 1364100 -306.39196 -306.39196 1.1277893 1.2025754 0.72098766 1.4598047 -306.39196 0 1364200 -306.39196 -306.39196 0.03484095 0.16300893 0.42695645 -0.48544253 -306.39196 0 1364300 -306.39196 -306.39196 0.0095789917 -0.034728736 0.088616474 -0.025150762 -306.39196 0 1364400 -306.39196 -306.39196 0.0045506911 -0.0054167937 -0.002159789 0.021228656 -306.39196 0 1364500 -306.39196 -306.39196 -3.9291747e-06 -0.00038872268 -0.02514715 0.025524085 -306.39196 0 1364600 -306.39196 -306.39196 -1.3800342e-05 0.00011274638 -0.00010214982 -5.1997588e-05 -306.39196 0 1364700 -306.39196 -306.39196 4.4250384e-05 4.9704223e-05 4.9907567e-05 3.3139361e-05 -306.39196 0 1364778 -306.39196 -306.39196 7.5616811e-09 -4.4741936e-07 -7.5056225e-08 5.4516062e-07 -306.39196 0 Loop time of 0.860689 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.389444425 -306.391959017 -306.391959017 Force two-norm initial, final = 0.460897 9.06906e-10 Force max component initial, final = 0.407672 6.45825e-10 Final line search alpha, max atom move = 1 6.45825e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72938 | 0.72938 | 0.72938 | 0.0 | 84.74 Neigh | 0.029667 | 0.029667 | 0.029667 | 0.0 | 3.45 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 3.01 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.11 Other | | 0.07457 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1364778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364778 -306.41765 -306.41765 -93.235283 -18.319441 101.8451 -363.23151 -306.41765 0 1364800 -306.41966 -306.41966 -7.1837191 -15.327937 6.3013955 -12.524616 -306.41966 0 1364900 -306.42011 -306.42011 -2.6887661 -3.6586355 -5.1578033 0.75014064 -306.42011 0 1365000 -306.42014 -306.42014 -2.5151687 -1.5751712 -1.6209683 -4.3493666 -306.42014 0 1365100 -306.42014 -306.42014 -1.4715737 -0.52405889 -2.8596002 -1.0310621 -306.42014 0 1365200 -306.42014 -306.42014 0.0091071708 -0.0066767025 -0.013331727 0.047329942 -306.42014 0 1365300 -306.42014 -306.42014 -0.0063653515 -0.009503711 -0.034806022 0.025213679 -306.42014 0 1365400 -306.42014 -306.42014 -2.4964936e-06 -3.0390727e-05 8.2445632e-07 2.2076789e-05 -306.42014 0 1365454 -306.42014 -306.42014 -7.7484494e-07 1.6589717e-06 9.5025064e-07 -4.9337571e-06 -306.42014 0 Loop time of 0.582955 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 = -306.417646188 -306.420139423 -306.420139423 Force two-norm initial, final = 0.465518 1.60174e-08 Force max component initial, final = 0.430069 5.84349e-09 Final line search alpha, max atom move = 1 5.84349e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49019 | 0.49019 | 0.49019 | 0.0 | 84.09 Neigh | 0.023728 | 0.023728 | 0.023728 | 0.0 | 4.07 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.99 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.10 Other | | 0.05089 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1365454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365454 -306.44713 -306.44713 -85.45519 12.685609 78.055765 -347.10694 -306.44713 0 1365500 -306.44894 -306.44894 -3.1832157 -4.0301203 -2.1983124 -3.3212144 -306.44894 0 1365600 -306.44914 -306.44914 0.17220387 -0.41471377 0.18257913 0.74874624 -306.44914 0 1365700 -306.44914 -306.44914 0.20066034 0.10922929 0.28301256 0.20973917 -306.44914 0 1365800 -306.44914 -306.44914 0.096231761 0.099691056 0.11181774 0.077186483 -306.44914 0 1365900 -306.44914 -306.44914 -0.16861569 -0.1100024 -0.19901676 -0.19682792 -306.44914 0 1366000 -306.44914 -306.44914 -0.00010693017 -0.00032352478 1.8543535e-05 -1.5809268e-05 -306.44914 0 1366100 -306.44914 -306.44914 -3.0280856e-06 -3.2268875e-05 4.9313253e-05 -2.6128635e-05 -306.44914 0 1366200 -306.44914 -306.44914 3.8088326e-07 3.8049694e-07 4.0258555e-07 3.595673e-07 -306.44914 0 1366300 -306.44914 -306.44914 1.0037075e-08 4.2574408e-08 -1.5083601e-08 2.6204179e-09 -306.44914 0 1366400 -306.44914 -306.44914 -1.0240265e-10 -3.0870305e-09 -2.7392508e-09 5.5190733e-09 -306.44914 0 1366429 -306.44914 -306.44914 4.0640694e-10 1.0067381e-10 8.0784678e-10 3.1070024e-10 -306.44914 0 Loop time of 0.786928 on 1 procs for 975 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.447131244 -306.449144898 -306.449144898 Force two-norm initial, final = 0.436326 1.67041e-12 Force max component initial, final = 0.410863 9.5579e-13 Final line search alpha, max atom move = 1 9.5579e-13 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67846 | 0.67846 | 0.67846 | 0.0 | 86.22 Neigh | 0.01535 | 0.01535 | 0.01535 | 0.0 | 1.95 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 2.89 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.11 Other | | 0.06934 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1366429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366429 -306.47325 -306.47325 -70.720187 24.69982 49.045603 -285.90598 -306.47325 0 1366500 -306.47436 -306.47436 3.6363847 4.7490606 -3.7492011 9.9092947 -306.47436 0 1366600 -306.47438 -306.47438 1.7024985 2.6858567 -0.52515423 2.946793 -306.47438 0 1366700 -306.47439 -306.47439 3.292891 2.9595611 0.81266518 6.1064467 -306.47439 0 1366800 -306.4744 -306.4744 -1.298397 -4.4833988 -0.01253354 0.60074139 -306.4744 0 1366900 -306.47441 -306.47441 -0.21376247 -0.23866579 -0.17533354 -0.22728808 -306.47441 0 1367000 -306.47441 -306.47441 -0.093877492 -0.183838 -0.025129007 -0.07266547 -306.47441 0 1367100 -306.47441 -306.47441 -0.048655091 -0.15187864 0.060561763 -0.054648395 -306.47441 0 1367200 -306.47441 -306.47441 -0.00020573502 -0.00020147766 -0.00046781172 5.2084328e-05 -306.47441 0 1367300 -306.47441 -306.47441 1.8814809e-07 -1.078311e-09 -1.5460937e-07 7.2013194e-07 -306.47441 0 1367400 -306.47441 -306.47441 -1.889707e-08 -2.7297508e-08 -1.5986022e-08 -1.3407681e-08 -306.47441 0 1367438 -306.47441 -306.47441 -6.7270064e-09 -4.2078184e-09 -9.3277671e-09 -6.6454337e-09 -306.47441 0 Loop time of 0.853547 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.473254429 -306.474412324 -306.474412324 Force two-norm initial, final = 0.354341 1.48494e-11 Force max component initial, final = 0.338337 1.10347e-11 Final line search alpha, max atom move = 1 1.10347e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72909 | 0.72909 | 0.72909 | 0.0 | 85.42 Neigh | 0.02291 | 0.02291 | 0.02291 | 0.0 | 2.68 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 2.94 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.07539 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367438 -306.49098 -306.49098 -46.66943 24.539275 18.649488 -183.19705 -306.49098 0 1367500 -306.49131 -306.49131 -1.3307753 -11.125925 -11.221206 18.354805 -306.49131 0 1367600 -306.49133 -306.49133 -0.14897711 -0.079430294 -0.28608866 -0.081412381 -306.49133 0 1367700 -306.49133 -306.49133 -0.0097974933 -0.0090985557 -0.0097109197 -0.010583004 -306.49133 0 1367793 -306.49133 -306.49133 -8.1030346e-06 4.8083316e-05 -0.00022523928 0.00015284686 -306.49133 0 Loop time of 0.306862 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -306.490982807 -306.491332233 -306.491332233 Force two-norm initial, final = 0.223471 2.28493e-06 Force max component initial, final = 0.216752 4.76744e-07 Final line search alpha, max atom move = 0.5 2.38372e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25283 | 0.25283 | 0.25283 | 0.0 | 82.39 Neigh | 0.017887 | 0.017887 | 0.017887 | 0.0 | 5.83 Comm | 0.0095847 | 0.0095847 | 0.0095847 | 0.0 | 3.12 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.10 Other | | 0.0262 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1367793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367793 -306.49685 -306.49685 -17.068043 13.770881 -9.9327536 -55.042255 -306.49685 0 1367800 -306.49689 -306.49689 -2.4235204 -1.7109584 -2.1996241 -3.3599788 -306.49689 0 1367900 -306.4969 -306.4969 -0.14086835 -0.18043723 -0.10488385 -0.13728398 -306.4969 0 1368000 -306.4969 -306.4969 -0.14774103 -0.11448384 -0.20182001 -0.12691925 -306.4969 0 1368100 -306.4969 -306.4969 -0.22675004 -0.61500766 0.13419666 -0.19943914 -306.4969 0 1368200 -306.4969 -306.4969 0.15296904 0.18043352 0.12795451 0.15051908 -306.4969 0 1368300 -306.4969 -306.4969 0.037477455 -0.014192145 0.065871258 0.060753253 -306.4969 0 1368400 -306.4969 -306.4969 -0.012488798 -0.0017931458 -0.0079698655 -0.027703384 -306.4969 0 1368500 -306.4969 -306.4969 8.8475388e-05 -0.00033754864 0.0012362375 -0.00063326272 -306.4969 0 1368600 -306.4969 -306.4969 -0.00046679699 0.0024253349 -0.00134084 -0.0024848858 -306.4969 0 1368700 -306.4969 -306.4969 -0.00025321624 -0.00024077465 -6.8157447e-05 -0.00045071663 -306.4969 0 1368800 -306.4969 -306.4969 -5.3580557e-07 -6.9704098e-07 -5.4950292e-07 -3.608728e-07 -306.4969 0 1368896 -306.4969 -306.4969 -6.7189821e-07 -5.6971977e-07 -7.9597628e-07 -6.4999858e-07 -306.4969 0 Loop time of 0.926669 on 1 procs for 1103 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.496848154 -306.496902557 -306.496902557 Force two-norm initial, final = 0.072663 1.39688e-09 Force max component initial, final = 0.0651172 9.41644e-10 Final line search alpha, max atom move = 1 9.41644e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80573 | 0.80573 | 0.80573 | 0.0 | 86.95 Neigh | 0.0068917 | 0.0068917 | 0.0068917 | 0.0 | 0.74 Comm | 0.027376 | 0.027376 | 0.027376 | 0.0 | 2.95 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.11 Other | | 0.08549 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1368896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368896 -306.49031 -306.49031 11.936636 -3.2361565 -35.809956 74.85602 -306.49031 0 1368900 -306.49059 -306.49059 151.90716 109.1563 80.716056 265.84911 -306.49059 0 1369000 -306.49072 -306.49072 0.12969333 -0.36035861 2.0693219 -1.3198833 -306.49072 0 1369100 -306.49072 -306.49072 0.58209085 -0.26544955 1.2168162 0.79490589 -306.49072 0 1369200 -306.49072 -306.49072 0.57098419 1.2643563 0.012684256 0.43591204 -306.49072 0 1369300 -306.49072 -306.49072 0.032250041 0.031857982 0.031796931 0.033095209 -306.49072 0 1369400 -306.49072 -306.49072 -0.010320949 -0.0074295861 -0.013342522 -0.01019074 -306.49072 0 1369500 -306.49072 -306.49072 0.00012833275 9.9768135e-05 0.00030566917 -2.043906e-05 -306.49072 0 1369600 -306.49072 -306.49072 -7.5443214e-09 7.1717763e-07 -2.5723237e-07 -4.8257823e-07 -306.49072 0 1369632 -306.49072 -306.49072 -4.0686106e-07 5.6992397e-08 1.2167814e-07 -1.3992537e-06 -306.49072 0 Loop time of 0.664276 on 1 procs for 736 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 = -306.490313415 -306.490722322 -306.490722322 Force two-norm initial, final = 0.122532 1.67465e-09 Force max component initial, final = 0.0885557 1.65522e-09 Final line search alpha, max atom move = 1 1.65522e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5769 | 0.5769 | 0.5769 | 0.0 | 86.85 Neigh | 0.0099146 | 0.0099146 | 0.0099146 | 0.0 | 1.49 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 2.72 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.05854 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369632 -306.47365 -306.47365 34.79741 -20.181749 -59.697197 184.27118 -306.47365 0 1369700 -306.47478 -306.47478 2.5857267 3.416262 1.9882796 2.3526386 -306.47478 0 1369800 -306.4748 -306.4748 -0.071324414 0.5934151 -0.2971154 -0.51027294 -306.4748 0 1369900 -306.4748 -306.4748 -0.066171325 -0.064129293 -0.091694981 -0.042689701 -306.4748 0 1370000 -306.4748 -306.4748 -0.0063952217 -0.0016629906 -0.010945707 -0.0065769672 -306.4748 0 1370100 -306.4748 -306.4748 -0.00065032923 -0.0032408164 0.0031021418 -0.0018123131 -306.4748 0 1370200 -306.4748 -306.4748 -0.0040478005 -0.0010680898 -0.00027641223 -0.010798899 -306.4748 0 1370300 -306.4748 -306.4748 -0.0012589289 -0.0013043524 -0.0012742198 -0.0011982145 -306.4748 0 1370400 -306.4748 -306.4748 3.7733918e-05 5.3603084e-05 2.3340143e-05 3.6258527e-05 -306.4748 0 1370500 -306.4748 -306.4748 -1.1309722e-08 -1.0583774e-08 -9.8945347e-09 -1.3450858e-08 -306.4748 0 1370537 -306.4748 -306.4748 2.7287049e-08 2.1315046e-08 8.4861926e-09 5.2059909e-08 -306.4748 0 Loop time of 0.762234 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.473651084 -306.474802394 -306.474802394 Force two-norm initial, final = 0.258741 7.77316e-11 Force max component initial, final = 0.218006 6.15805e-11 Final line search alpha, max atom move = 1 6.15805e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6548 | 0.6548 | 0.6548 | 0.0 | 85.91 Neigh | 0.01571 | 0.01571 | 0.01571 | 0.0 | 2.06 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 2.88 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.11 Other | | 0.06875 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1370537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370537 -306.45064 -306.45064 51.017676 -29.116353 -80.778829 262.94821 -306.45064 0 1370600 -306.45249 -306.45249 2.5892401 2.4440575 2.6290544 2.6946084 -306.45249 0 1370700 -306.45253 -306.45253 0.046343823 0.55891928 -0.40826824 -0.011619572 -306.45253 0 1370800 -306.45253 -306.45253 -0.40164172 -0.67959853 -0.16942449 -0.35590212 -306.45253 0 1370900 -306.45253 -306.45253 -0.025137679 0.22001191 -0.10020023 -0.19522472 -306.45253 0 1371000 -306.45253 -306.45253 0.010958833 -0.0063312336 0.020266706 0.018941027 -306.45253 0 1371100 -306.45253 -306.45253 0.021478838 0.014754712 0.036061184 0.013620618 -306.45253 0 1371200 -306.45253 -306.45253 0.0025124418 0.0017991821 0.0037261128 0.0020120305 -306.45253 0 1371252 -306.45253 -306.45253 0.00036061747 0.0019329264 0.00019136205 -0.0010424361 -306.45253 0 Loop time of 0.630078 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 = -306.450642594 -306.452527794 -306.452527794 Force two-norm initial, final = 0.35982 2.63624e-06 Force max component initial, final = 0.311116 2.2875e-06 Final line search alpha, max atom move = 1 2.2875e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53149 | 0.53149 | 0.53149 | 0.0 | 84.35 Neigh | 0.023104 | 0.023104 | 0.023104 | 0.0 | 3.67 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 2.94 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.10 Other | | 0.05617 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1371252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371252 -306.42508 -306.42508 70.92447 -7.5936585 -96.322822 316.68989 -306.42508 0 1371300 -306.42736 -306.42736 8.6188367 -6.2996905 16.109812 16.046388 -306.42736 0 1371400 -306.42747 -306.42747 6.7267223 8.1958644 7.2710956 4.713207 -306.42747 0 1371500 -306.42747 -306.42747 0.47937978 0.16012045 0.87549906 0.40251983 -306.42747 0 1371600 -306.42747 -306.42747 -0.0057778429 0.056323302 -0.19221296 0.11855613 -306.42747 0 1371700 -306.42747 -306.42747 -0.016688173 -0.019689111 -0.014127642 -0.016247766 -306.42747 0 1371774 -306.42747 -306.42747 -0.00016646864 -0.00032872248 -4.1312779e-05 -0.00012937067 -306.42747 0 Loop time of 0.488222 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.425084186 -306.42746948 -306.42746948 Force two-norm initial, final = 0.426271 2.0127e-06 Force max component initial, final = 0.37475 4.51547e-07 Final line search alpha, max atom move = 1 4.51547e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40522 | 0.40522 | 0.40522 | 0.0 | 83.00 Neigh | 0.024327 | 0.024327 | 0.024327 | 0.0 | 4.98 Comm | 0.014679 | 0.014679 | 0.014679 | 0.0 | 3.01 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.10 Other | | 0.04339 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1371774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371774 -306.39978 -306.39978 101.80273 53.140486 -104.0097 356.27741 -306.39978 0 1371800 -306.40222 -306.40222 25.235244 -2.1752653 40.679903 37.201093 -306.40222 0 1371900 -306.40238 -306.40238 -1.3684109 0.33938016 -2.3353211 -2.1092917 -306.40238 0 1372000 -306.4024 -306.4024 1.2538634 1.7716806 1.0268344 0.96307514 -306.4024 0 1372100 -306.4024 -306.4024 0.58024646 0.28585378 1.193078 0.26180763 -306.4024 0 1372200 -306.4024 -306.4024 0.5876265 0.39123693 0.16328821 1.2083544 -306.4024 0 1372300 -306.4024 -306.4024 0.030640382 0.0038517857 0.016526322 0.071543037 -306.4024 0 1372400 -306.4024 -306.4024 0.049374502 0.15321672 0.057961291 -0.063054509 -306.4024 0 1372500 -306.4024 -306.4024 0.046164981 0.047654351 0.044959359 0.045881232 -306.4024 0 1372600 -306.4024 -306.4024 3.7673393e-05 -0.00033991785 0.00077365417 -0.00032071614 -306.4024 0 1372700 -306.4024 -306.4024 3.3209376e-06 6.9243332e-06 3.0047716e-06 3.370798e-08 -306.4024 0 1372800 -306.4024 -306.4024 2.5568465e-07 -1.4673282e-09 8.2439295e-08 6.8608199e-07 -306.4024 0 1372900 -306.4024 -306.4024 -1.1109502e-07 -1.3174422e-07 -7.7580644e-08 -1.239602e-07 -306.4024 0 1373000 -306.4024 -306.4024 1.0903827e-09 6.6374794e-10 9.3755382e-10 1.6698463e-09 -306.4024 0 1373018 -306.4024 -306.4024 5.8057206e-09 1.3307017e-08 1.323361e-08 -9.1234648e-09 -306.4024 0 Loop time of 1.20293 on 1 procs for 1244 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.39978072 -306.402404206 -306.402404206 Force two-norm initial, final = 0.476923 2.48072e-11 Force max component initial, final = 0.421662 1.5752e-11 Final line search alpha, max atom move = 1 1.5752e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 85.60 Neigh | 0.022887 | 0.022887 | 0.022887 | 0.0 | 1.90 Comm | 0.034996 | 0.034996 | 0.034996 | 0.0 | 2.91 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.11 Other | | 0.1138 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1373018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373018 -306.42511 -306.42511 -190.52645 -64.442287 -122.93929 -384.19779 -306.42511 0 1373100 -306.42697 -306.42697 -20.115935 -18.922559 -20.832359 -20.592887 -306.42697 0 1373200 -306.42703 -306.42703 -0.82797433 -0.12404171 -0.50688762 -1.8529937 -306.42703 0 1373300 -306.42703 -306.42703 -0.62229224 -0.73017696 -1.1980979 0.061398133 -306.42703 0 1373400 -306.42703 -306.42703 -0.10827065 -0.060485743 -0.16696185 -0.097364359 -306.42703 0 1373500 -306.42703 -306.42703 -0.0023019616 0.0034639879 -0.012847695 0.0024778221 -306.42703 0 1373600 -306.42703 -306.42703 -0.012085999 -0.011105547 -0.018951322 -0.0062011293 -306.42703 0 1373700 -306.42703 -306.42703 -0.00044708231 0.00060274937 -0.0011566393 -0.00078735698 -306.42703 0 1373706 -306.42703 -306.42703 -0.00025308339 -3.1873864e-05 -0.00082941629 0.00010204 -306.42703 0 Loop time of 0.699313 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.425112456 -306.427029839 -306.427029839 Force two-norm initial, final = 0.499785 2.92132e-06 Force max component initial, final = 0.454796 9.81551e-07 Final line search alpha, max atom move = 1 9.81551e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58045 | 0.58045 | 0.58045 | 0.0 | 83.00 Neigh | 0.032385 | 0.032385 | 0.032385 | 0.0 | 4.63 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 3.01 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.11 Other | | 0.06453 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 73 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 : 1373706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373706 -306.39852 -306.39852 138.34799 126.61988 -105.5992 394.02328 -306.39852 0 1373800 -306.4011 -306.4011 -22.822337 -32.260539 -20.38506 -15.821412 -306.4011 0 1373900 -306.40111 -306.40111 -0.30778689 -0.58605787 -0.23222725 -0.10507554 -306.40111 0 1374000 -306.40111 -306.40111 -0.25385035 -0.11875105 -0.24690529 -0.3958947 -306.40111 0 1374100 -306.40111 -306.40111 -0.014446162 -0.01572487 -0.0091652136 -0.018448402 -306.40111 0 1374200 -306.40111 -306.40111 -0.016251636 -0.03291517 -0.014511535 -0.0013282025 -306.40111 0 1374300 -306.40111 -306.40111 -0.0095155782 0.0076637737 -0.012333503 -0.023877005 -306.40111 0 1374400 -306.40111 -306.40111 -0.022033757 -0.016741925 -0.058562319 0.0092029728 -306.40111 0 1374483 -306.40111 -306.40111 -2.8789708e-05 -4.053583e-05 -9.2715e-05 4.6881708e-05 -306.40111 0 Loop time of 0.688083 on 1 procs for 777 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 = -306.398515339 -306.401108141 -306.401108141 Force two-norm initial, final = 0.533414 5.81479e-07 Force max component initial, final = 0.466283 1.46598e-07 Final line search alpha, max atom move = 1 1.46598e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57483 | 0.57483 | 0.57483 | 0.0 | 83.54 Neigh | 0.028121 | 0.028121 | 0.028121 | 0.0 | 4.09 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 2.94 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.10 Other | | 0.06411 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1374483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374483 -306.3755 -306.3755 163.05994 183.51092 -93.858395 399.52729 -306.3755 0 1374500 -306.37752 -306.37752 -22.097234 45.534477 -91.710809 -20.115369 -306.37752 0 1374600 -306.37787 -306.37787 0.17070028 -4.425687 4.0657576 0.87203023 -306.37787 0 1374700 -306.37788 -306.37788 -0.039241207 0.56851485 -1.5610916 0.87485316 -306.37788 0 1374800 -306.37788 -306.37788 0.21959403 -0.0044126049 0.30926153 0.35393316 -306.37788 0 1374900 -306.37788 -306.37788 0.0098704785 0.007976442 0.010434194 0.0112008 -306.37788 0 1374989 -306.37788 -306.37788 -0.0022083396 -0.0027240933 -0.0019876089 -0.0019133165 -306.37788 0 Loop time of 0.407968 on 1 procs for 506 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 = -306.375499237 -306.377880824 -306.377880824 Force two-norm initial, final = 0.555505 4.59601e-06 Force max component initial, final = 0.472906 3.22469e-06 Final line search alpha, max atom move = 1 3.22469e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35415 | 0.35415 | 0.35415 | 0.0 | 86.81 Neigh | 0.006743 | 0.006743 | 0.006743 | 0.0 | 1.65 Comm | 0.011253 | 0.011253 | 0.011253 | 0.0 | 2.76 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.10 Other | | 0.03533 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1374989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374989 -306.35658 -306.35658 186.57522 232.51429 -72.171597 399.38297 -306.35658 0 1375000 -306.35819 -306.35819 -72.771733 -130.61787 -23.341434 -64.355898 -306.35819 0 1375100 -306.35865 -306.35865 -5.062857 -17.757419 -5.6556267 8.2244752 -306.35865 0 1375200 -306.35865 -306.35865 -0.25793052 -0.27245859 -0.22096023 -0.28037274 -306.35865 0 1375300 -306.35865 -306.35865 -0.37895146 -0.42058948 -0.60534994 -0.11091494 -306.35865 0 1375400 -306.35865 -306.35865 0.24393356 0.49608421 0.32174496 -0.086028507 -306.35865 0 1375500 -306.35865 -306.35865 0.0093946142 0.0040340161 0.0082219929 0.015927834 -306.35865 0 1375563 -306.35865 -306.35865 -0.046713122 -0.036206079 -0.038175001 -0.065758286 -306.35865 0 Loop time of 0.494971 on 1 procs for 574 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356581809 -306.358653955 -306.358653955 Force two-norm initial, final = 0.571649 0.000100623 Force max component initial, final = 0.472859 7.78523e-05 Final line search alpha, max atom move = 1 7.78523e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42116 | 0.42116 | 0.42116 | 0.0 | 85.09 Neigh | 0.015643 | 0.015643 | 0.015643 | 0.0 | 3.16 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 2.84 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.10 Other | | 0.04353 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1375563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375563 -306.34241 -306.34241 201.32194 260.37178 -49.01364 392.60768 -306.34241 0 1375600 -306.34394 -306.34394 -30.015638 4.1363462 -44.03556 -50.1477 -306.34394 0 1375700 -306.34411 -306.34411 -0.46141581 -0.5688256 -1.9017446 1.0863228 -306.34411 0 1375800 -306.34411 -306.34411 -2.947262 -3.2647034 -4.8458339 -0.73124877 -306.34411 0 1375900 -306.34411 -306.34411 -0.11117435 -0.14856254 -0.13580095 -0.04915955 -306.34411 0 1376000 -306.34411 -306.34411 -0.011505017 -0.0019051869 -0.0040311209 -0.028578743 -306.34411 0 1376077 -306.34411 -306.34411 0.032083121 0.042666256 0.033572738 0.02001037 -306.34411 0 Loop time of 0.489321 on 1 procs for 514 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 = -306.342410869 -306.344114473 -306.344114473 Force two-norm initial, final = 0.573412 6.96469e-05 Force max component initial, final = 0.464976 5.05343e-05 Final line search alpha, max atom move = 1 5.05343e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39646 | 0.39646 | 0.39646 | 0.0 | 81.02 Neigh | 0.036482 | 0.036482 | 0.036482 | 0.0 | 7.46 Comm | 0.015465 | 0.015465 | 0.015465 | 0.0 | 3.16 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.09 Other | | 0.0404 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1376077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376077 -306.3328 -306.3328 190.67272 240.58592 -28.583127 360.01538 -306.3328 0 1376100 -306.33384 -306.33384 -9.4017829 -11.569454 -9.2780377 -7.3578569 -306.33384 0 1376200 -306.33401 -306.33401 -6.6816499 2.5004331 -19.612704 -2.932679 -306.33401 0 1376300 -306.33402 -306.33402 0.039466849 -0.32631245 0.48545091 -0.040737913 -306.33402 0 1376400 -306.33402 -306.33402 1.9910014e-06 -0.00043410142 0.003775839 -0.0033357646 -306.33402 0 1376500 -306.33402 -306.33402 -6.5449013e-05 -0.00037325554 0.00021837582 -4.1467319e-05 -306.33402 0 1376600 -306.33402 -306.33402 1.0511191e-07 1.0539842e-07 2.0964066e-07 2.9663334e-10 -306.33402 0 1376700 -306.33402 -306.33402 -7.373822e-10 -9.9148293e-10 -4.1134609e-09 2.8927972e-09 -306.33402 0 1376703 -306.33402 -306.33402 -1.0924842e-09 -2.1959217e-09 -2.112859e-09 1.031328e-09 -306.33402 0 Loop time of 0.563797 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.332802463 -306.334017032 -306.334017032 Force two-norm initial, final = 0.522045 3.99723e-12 Force max component initial, final = 0.426513 2.60175e-12 Final line search alpha, max atom move = 1 2.60175e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47055 | 0.47055 | 0.47055 | 0.0 | 83.46 Neigh | 0.028844 | 0.028844 | 0.028844 | 0.0 | 5.12 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 2.95 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04709 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1376703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376703 -306.32671 -306.32671 151.29191 170.65899 -8.5531196 291.76988 -306.32671 0 1376800 -306.32737 -306.32737 -1.6158588 -1.3599841 -1.2094936 -2.2780987 -306.32737 0 1376900 -306.32738 -306.32738 0.90867493 2.0561628 0.31489869 0.35496328 -306.32738 0 1377000 -306.32738 -306.32738 0.35102383 0.35493351 0.86094888 -0.16281091 -306.32738 0 1377100 -306.32738 -306.32738 0.89536579 1.0182166 1.3230211 0.34485964 -306.32738 0 1377200 -306.32738 -306.32738 0.010243958 0.060517941 0.021654625 -0.051440693 -306.32738 0 1377300 -306.32738 -306.32738 -0.0024743141 -0.0021715041 -0.0030341688 -0.0022172693 -306.32738 0 1377316 -306.32738 -306.32738 -7.8661685e-05 -0.0020826038 0.00047606496 0.0013705538 -306.32738 0 Loop time of 0.574606 on 1 procs for 613 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.326714492 -306.327382577 -306.327382577 Force two-norm initial, final = 0.405017 3.17739e-06 Force max component initial, final = 0.345768 2.4683e-06 Final line search alpha, max atom move = 1 2.4683e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47711 | 0.47711 | 0.47711 | 0.0 | 83.03 Neigh | 0.031307 | 0.031307 | 0.031307 | 0.0 | 5.45 Comm | 0.017101 | 0.017101 | 0.017101 | 0.0 | 2.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.10 Other | | 0.04844 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1377316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377316 -306.32283 -306.32283 94.875483 69.451557 11.223434 203.95146 -306.32283 0 1377400 -306.32307 -306.32307 -1.5099788 -8.7932537 6.2243949 -1.9610776 -306.32307 0 1377500 -306.32308 -306.32308 -0.4142952 -0.080147393 -0.93419835 -0.22853987 -306.32308 0 1377600 -306.32308 -306.32308 -0.716206 -0.014217996 -1.3950928 -0.73930724 -306.32308 0 1377700 -306.32308 -306.32308 -0.15310873 -0.15263859 -0.15344123 -0.15324638 -306.32308 0 1377800 -306.32308 -306.32308 0.00054162643 -0.003484894 0.0020129735 0.0030967999 -306.32308 0 1377900 -306.32308 -306.32308 0.0001984597 -0.0009779278 0.00086959542 0.00070371148 -306.32308 0 1378000 -306.32308 -306.32308 6.0159056e-06 8.9814346e-06 5.7166069e-06 3.3496752e-06 -306.32308 0 1378051 -306.32308 -306.32308 7.9593607e-06 1.3568357e-05 1.2892857e-05 -2.5831317e-06 -306.32308 0 Loop time of 0.624718 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.322827662 -306.323077631 -306.323077631 Force two-norm initial, final = 0.257321 2.24482e-08 Force max component initial, final = 0.241756 1.60855e-08 Final line search alpha, max atom move = 1 1.60855e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54254 | 0.54254 | 0.54254 | 0.0 | 86.85 Neigh | 0.010998 | 0.010998 | 0.010998 | 0.0 | 1.76 Comm | 0.017141 | 0.017141 | 0.017141 | 0.0 | 2.74 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.10 Other | | 0.05328 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1378051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378051 -306.32039 -306.32039 36.921227 -35.808478 31.52753 115.04463 -306.32039 0 1378100 -306.32046 -306.32046 0.47037653 0.35731011 0.70494755 0.34887194 -306.32046 0 1378200 -306.32047 -306.32047 0.56770769 0.55501868 0.65984784 0.48825656 -306.32047 0 1378300 -306.32047 -306.32047 0.29627406 0.3653425 0.28108667 0.242393 -306.32047 0 1378400 -306.32047 -306.32047 -0.00012741947 0.00096488135 -0.0017897386 0.0004425989 -306.32047 0 1378500 -306.32047 -306.32047 4.9165143e-06 8.3172941e-06 3.5029591e-06 2.9292899e-06 -306.32047 0 1378600 -306.32047 -306.32047 -4.1114034e-09 -1.0984051e-08 1.2145059e-08 -1.3495219e-08 -306.32047 0 1378652 -306.32047 -306.32047 5.4886788e-09 1.216087e-08 5.6533531e-09 -1.3481869e-09 -306.32047 0 Loop time of 0.596071 on 1 procs for 601 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 = -306.320389301 -306.320467734 -306.320467734 Force two-norm initial, final = 0.149262 1.67129e-11 Force max component initial, final = 0.13639 1.44194e-11 Final line search alpha, max atom move = 1 1.44194e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51468 | 0.51468 | 0.51468 | 0.0 | 86.35 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 2.03 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 2.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Other | | 0.05224 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1378652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378652 -306.31949 -306.31949 -13.784746 -124.58467 52.8925 30.337933 -306.31949 0 1378700 -306.31964 -306.31964 0.33948916 0.60895244 0.18070967 0.22880537 -306.31964 0 1378800 -306.31964 -306.31964 0.62283879 0.44985749 0.5279366 0.89072228 -306.31964 0 1378900 -306.31964 -306.31964 0.6014036 1.0564805 0.37334496 0.37438534 -306.31964 0 1379000 -306.31964 -306.31964 0.38937125 0.44187136 0.41621007 0.31003232 -306.31964 0 1379100 -306.31964 -306.31964 0.0027176812 0.030287123 0.083002697 -0.10513678 -306.31964 0 1379200 -306.31964 -306.31964 0.000942688 0.0010479785 0.0012345428 0.00054554265 -306.31964 0 1379300 -306.31964 -306.31964 -2.112952e-05 -0.00011394988 6.4548604e-05 -1.3987288e-05 -306.31964 0 1379400 -306.31964 -306.31964 -1.9598982e-07 -6.6171215e-07 4.2246641e-07 -3.4872372e-07 -306.31964 0 1379500 -306.31964 -306.31964 -5.0084202e-09 1.0883983e-08 -1.9495341e-08 -6.4139029e-09 -306.31964 0 1379532 -306.31964 -306.31964 -6.361483e-10 4.2164393e-10 8.4791159e-10 -3.1780004e-09 -306.31964 0 Loop time of 0.892038 on 1 procs for 880 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 = -306.319489788 -306.31964071 -306.31964071 Force two-norm initial, final = 0.170642 8.05399e-12 Force max component initial, final = 0.147708 3.76747e-12 Final line search alpha, max atom move = 1 3.76747e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77327 | 0.77327 | 0.77327 | 0.0 | 86.69 Neigh | 0.0068514 | 0.0068514 | 0.0068514 | 0.0 | 0.77 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 2.57 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.08793 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1379532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379532 -306.32097 -306.32097 -53.311678 -183.26551 73.886181 -50.5557 -306.32097 0 1379600 -306.32139 -306.32139 -0.601413 0.21784228 -0.81763385 -1.2044474 -306.32139 0 1379700 -306.3214 -306.3214 -0.58424513 -0.20928008 -0.81977054 -0.72368477 -306.3214 0 1379800 -306.3214 -306.3214 -0.47829743 -0.67106259 0.06842044 -0.83225013 -306.3214 0 1379900 -306.3214 -306.3214 -0.15006083 -0.16765934 -0.16590454 -0.11661859 -306.3214 0 1380000 -306.3214 -306.3214 -0.11954624 -0.20941076 -0.027793693 -0.12143427 -306.3214 0 1380100 -306.3214 -306.3214 -0.076192104 -0.17785092 -0.13971863 0.088993242 -306.3214 0 1380200 -306.3214 -306.3214 -0.053347606 -0.045480783 -0.095888595 -0.01867344 -306.3214 0 1380300 -306.3214 -306.3214 0.00011980372 0.00036145026 3.6676174e-05 -3.8715272e-05 -306.3214 0 1380367 -306.3214 -306.3214 1.9590851e-05 2.7826906e-05 1.6525885e-05 1.4419764e-05 -306.3214 0 Loop time of 0.768349 on 1 procs for 835 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 = -306.320973759 -306.321395858 -306.321395858 Force two-norm initial, final = 0.251969 5.13303e-08 Force max component initial, final = 0.217273 3.29955e-08 Final line search alpha, max atom move = 1 3.29955e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67197 | 0.67197 | 0.67197 | 0.0 | 87.46 Neigh | 0.0042017 | 0.0042017 | 0.0042017 | 0.0 | 0.55 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 2.85 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.11 Other | | 0.06934 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380367 -306.32618 -306.32618 -82.103435 -208.23534 91.629852 -129.70481 -306.32618 0 1380400 -306.32699 -306.32699 6.6706092 4.5695303 8.5303863 6.9119111 -306.32699 0 1380500 -306.32703 -306.32703 -0.3889386 -1.7924585 -1.1445316 1.7701742 -306.32703 0 1380600 -306.32703 -306.32703 0.78762187 0.84685634 1.1821101 0.33389917 -306.32703 0 1380700 -306.32703 -306.32703 0.083195744 0.23203507 -0.028575352 0.046127515 -306.32703 0 1380800 -306.32703 -306.32703 0.064563688 0.095629261 0.060258653 0.037803149 -306.32703 0 1380900 -306.32703 -306.32703 0.0079821027 0.028947436 0.0046211188 -0.0096222471 -306.32703 0 1381000 -306.32703 -306.32703 7.0153283e-05 0.0042500159 -0.0010093203 -0.0030302358 -306.32703 0 1381100 -306.32703 -306.32703 -2.9409487e-05 0.00027458006 -0.00013813741 -0.00022467111 -306.32703 0 1381165 -306.32703 -306.32703 -5.9997163e-08 1.3687821e-08 -3.0620819e-07 1.1252888e-07 -306.32703 0 Loop time of 0.907454 on 1 procs for 798 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 = -306.326184796 -306.327034227 -306.327034227 Force two-norm initial, final = 0.324232 3.38002e-09 Force max component initial, final = 0.246848 8.13362e-10 Final line search alpha, max atom move = 1 8.13362e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79195 | 0.79195 | 0.79195 | 0.0 | 87.27 Neigh | 0.013665 | 0.013665 | 0.013665 | 0.0 | 1.51 Comm | 0.022609 | 0.022609 | 0.022609 | 0.0 | 2.49 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.09 Other | | 0.07824 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1381165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381165 -306.33633 -306.33633 -101.10022 -203.20602 106.54412 -206.63876 -306.33633 0 1381200 -306.33761 -306.33761 -9.5439692 -23.883261 -21.539486 16.790839 -306.33761 0 1381300 -306.33771 -306.33771 -0.86671489 13.879402 -10.960488 -5.519059 -306.33771 0 1381400 -306.33772 -306.33772 -0.056251997 -0.29158757 -0.27049896 0.39333054 -306.33772 0 1381500 -306.33772 -306.33772 0.099243624 0.10407551 0.095174496 0.098480868 -306.33772 0 1381600 -306.33772 -306.33772 8.9465987e-05 6.9197157e-05 8.9136459e-05 0.00011006434 -306.33772 0 1381700 -306.33772 -306.33772 8.746709e-08 3.3522909e-07 1.6991516e-07 -2.4274298e-07 -306.33772 0 1381800 -306.33772 -306.33772 6.3209294e-08 -5.5721171e-08 7.413454e-09 2.379356e-07 -306.33772 0 1381874 -306.33772 -306.33772 6.5925653e-09 4.2281533e-09 1.096347e-08 4.5860724e-09 -306.33772 0 Loop time of 0.797635 on 1 procs for 709 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 = -306.336329597 -306.337718964 -306.337718964 Force two-norm initial, final = 0.382978 1.51366e-11 Force max component initial, final = 0.244912 1.29875e-11 Final line search alpha, max atom move = 1 1.29875e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67299 | 0.67299 | 0.67299 | 0.0 | 84.37 Neigh | 0.019485 | 0.019485 | 0.019485 | 0.0 | 2.44 Comm | 0.020498 | 0.020498 | 0.020498 | 0.0 | 2.57 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.09 Other | | 0.08379 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1381874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381874 -306.35196 -306.35196 -111.1639 -171.42114 115.56579 -277.63636 -306.35196 0 1381900 -306.3537 -306.3537 -6.0393892 -79.243599 28.725691 32.399741 -306.3537 0 1382000 -306.35392 -306.35392 2.438053 17.007487 -14.618242 4.9249139 -306.35392 0 1382100 -306.35393 -306.35393 0.1941512 0.55328367 -0.13295784 0.16212778 -306.35393 0 1382200 -306.35393 -306.35393 0.47926099 0.59192596 0.33092039 0.51493662 -306.35393 0 1382300 -306.35393 -306.35393 -0.0183174 -0.039830471 -0.042450958 0.027329229 -306.35393 0 1382400 -306.35393 -306.35393 -0.0031290127 -0.0045514461 -0.0020323667 -0.0028032254 -306.35393 0 1382500 -306.35393 -306.35393 -4.6269331e-06 2.1713819e-06 3.8743525e-06 -1.9926534e-05 -306.35393 0 1382600 -306.35393 -306.35393 -3.3193612e-09 -2.3346892e-08 -3.1293402e-08 4.468221e-08 -306.35393 0 1382700 -306.35393 -306.35393 1.3554974e-08 2.2576043e-08 8.1934114e-09 9.8954686e-09 -306.35393 0 1382727 -306.35393 -306.35393 -9.5514775e-09 -5.6139165e-09 -1.2541778e-08 -1.0498738e-08 -306.35393 0 Loop time of 0.831749 on 1 procs for 853 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.351957791 -306.353931663 -306.353931663 Force two-norm initial, final = 0.429608 2.49819e-11 Force max component initial, final = 0.328984 1.48527e-11 Final line search alpha, max atom move = 1 1.48527e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69684 | 0.69684 | 0.69684 | 0.0 | 83.78 Neigh | 0.033947 | 0.033947 | 0.033947 | 0.0 | 4.08 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 2.97 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.11 Other | | 0.07517 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1382727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382727 -306.37327 -306.37327 -111.27837 -113.78646 115.57406 -335.62272 -306.37327 0 1382800 -306.37567 -306.37567 -1.6996549 0.96609484 -4.1390849 -1.9259747 -306.37567 0 1382900 -306.37574 -306.37574 -0.77641018 0.031064466 -1.5176768 -0.8426182 -306.37574 0 1383000 -306.37575 -306.37575 0.015640497 -0.091235035 0.12009363 0.018062897 -306.37575 0 1383100 -306.37575 -306.37575 0.0255901 0.01884353 0.0074884669 0.050438303 -306.37575 0 1383200 -306.37575 -306.37575 -6.5176931e-05 0.0016245338 -0.0011270311 -0.00069303353 -306.37575 0 1383300 -306.37575 -306.37575 5.6889405e-07 -1.0095251e-05 3.1408016e-06 8.6611312e-06 -306.37575 0 1383400 -306.37575 -306.37575 3.4531887e-08 8.9602065e-07 -3.903334e-07 -4.0209159e-07 -306.37575 0 1383500 -306.37575 -306.37575 2.423743e-10 1.396552e-09 -2.3945722e-09 1.725143e-09 -306.37575 0 1383501 -306.37575 -306.37575 -7.5394539e-08 -1.122222e-07 2.1407585e-08 -1.35369e-07 -306.37575 0 Loop time of 1.02485 on 1 procs for 774 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 = -306.37327051 -306.375745353 -306.375745353 Force two-norm initial, final = 0.462239 2.11207e-10 Force max component initial, final = 0.397588 1.60395e-10 Final line search alpha, max atom move = 1 1.60395e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87345 | 0.87345 | 0.87345 | 0.0 | 85.23 Neigh | 0.030821 | 0.030821 | 0.030821 | 0.0 | 3.01 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.19 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.08 Other | | 0.09722 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 68 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 : 1383501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383501 -306.39993 -306.39993 -105.77441 -48.207228 104.26796 -373.38396 -306.39993 0 1383600 -306.40261 -306.40261 -2.2705843 -4.0642136 -1.1422063 -1.605333 -306.40261 0 1383700 -306.40263 -306.40263 1.7711254 3.4305463 0.72947742 1.1533526 -306.40263 0 1383800 -306.40264 -306.40264 2.8184329 -0.40368658 3.8598346 4.9991508 -306.40264 0 1383900 -306.40265 -306.40265 -1.6285948 -2.7139117 2.0331445 -4.2050173 -306.40265 0 1384000 -306.40266 -306.40266 -0.12880241 -0.091957032 -0.86622153 0.57177133 -306.40266 0 1384100 -306.40266 -306.40266 -0.034953352 -0.042351997 -0.041573879 -0.020934179 -306.40266 0 1384200 -306.40266 -306.40266 0.00048197195 0.00085256944 0.00069134779 -9.8001389e-05 -306.40266 0 1384300 -306.40266 -306.40266 4.9504359e-08 -7.4794128e-07 6.2411444e-07 2.7233992e-07 -306.40266 0 1384400 -306.40266 -306.40266 3.7744951e-08 4.7310164e-08 2.8225196e-08 3.7699494e-08 -306.40266 0 1384426 -306.40266 -306.40266 6.0225381e-09 6.7455974e-09 5.828697e-09 5.49332e-09 -306.40266 0 Loop time of 1.0584 on 1 procs for 925 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 = -306.399925801 -306.402655473 -306.402655473 Force two-norm initial, final = 0.482836 1.86306e-11 Force max component initial, final = 0.442192 7.9863e-12 Final line search alpha, max atom move = 1 7.9863e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86252 | 0.86252 | 0.86252 | 0.0 | 81.49 Neigh | 0.070799 | 0.070799 | 0.070799 | 0.0 | 6.69 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 2.44 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.09 Other | | 0.09809 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1384426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384426 -306.43024 -306.43024 -101.8742 -5.1392878 82.457772 -382.94108 -306.43024 0 1384500 -306.43275 -306.43275 -23.711391 -17.348288 -6.9165039 -46.869382 -306.43275 0 1384600 -306.43282 -306.43282 1.73707 1.288291 1.8239345 2.0989845 -306.43282 0 1384700 -306.43282 -306.43282 -0.14463665 -0.12384844 -0.20809211 -0.1019694 -306.43282 0 1384800 -306.43282 -306.43282 -0.022543345 -0.013177799 -0.037865302 -0.016586933 -306.43282 0 1384900 -306.43282 -306.43282 0.0042755105 -0.00079222698 -0.00099272314 0.014611482 -306.43282 0 1385000 -306.43282 -306.43282 -9.5227433e-09 -5.0557086e-06 -9.196132e-06 1.4223272e-05 -306.43282 0 1385100 -306.43282 -306.43282 -8.325696e-07 -1.1159374e-06 -6.6664779e-07 -7.1512363e-07 -306.43282 0 1385200 -306.43282 -306.43282 6.8863009e-10 6.8247193e-09 2.7450874e-08 -3.2209703e-08 -306.43282 0 1385218 -306.43282 -306.43282 -8.4329797e-10 -2.291849e-08 -2.6149826e-09 2.3003578e-08 -306.43282 0 Loop time of 0.764785 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.430241605 -306.432818215 -306.432818215 Force two-norm initial, final = 0.481824 4.764e-11 Force max component initial, final = 0.453376 2.72437e-11 Final line search alpha, max atom move = 1 2.72437e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64518 | 0.64518 | 0.64518 | 0.0 | 84.36 Neigh | 0.027375 | 0.027375 | 0.027375 | 0.0 | 3.58 Comm | 0.022857 | 0.022857 | 0.022857 | 0.0 | 2.99 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.10 Other | | 0.06846 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1385218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385218 -306.46056 -306.46056 -95.74048 11.534909 53.667512 -352.42386 -306.46056 0 1385300 -306.46244 -306.46244 -2.8924547 -12.218903 16.784872 -13.243334 -306.46244 0 1385400 -306.46249 -306.46249 0.6220339 0.79524766 -0.052711608 1.1235657 -306.46249 0 1385500 -306.46249 -306.46249 0.39463155 0.26486582 0.66769466 0.25133417 -306.46249 0 1385600 -306.46249 -306.46249 0.49202575 0.57716209 0.36663329 0.53228186 -306.46249 0 1385700 -306.46249 -306.46249 0.0017209224 0.0010565267 -0.0011940008 0.0053002412 -306.46249 0 1385716 -306.46249 -306.46249 0.0035833862 0.0036227963 0.004127501 0.0029998613 -306.46249 0 Loop time of 0.510569 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 = -306.460564923 -306.462488861 -306.462488861 Force two-norm initial, final = 0.436327 7.86715e-06 Force max component initial, final = 0.417127 4.8832e-06 Final line search alpha, max atom move = 1 4.8832e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4077 | 0.4077 | 0.4077 | 0.0 | 79.85 Neigh | 0.042673 | 0.042673 | 0.042673 | 0.0 | 8.36 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 3.20 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.04329 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1385716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385716 -306.48582 -306.48582 -78.854649 16.319976 22.262181 -275.1461 -306.48582 0 1385800 -306.48678 -306.48678 -11.504067 0.8691823 -21.115815 -14.265569 -306.48678 0 1385900 -306.48679 -306.48679 -1.231066 -0.07103742 -1.7793934 -1.8427672 -306.48679 0 1386000 -306.48679 -306.48679 -0.37064907 -0.52376727 0.14852835 -0.7367083 -306.48679 0 1386100 -306.48679 -306.48679 -1.2183494 -1.1229944 -1.4754247 -1.0566292 -306.48679 0 1386200 -306.48679 -306.48679 0.0046906482 0.074956766 -0.006346295 -0.054538526 -306.48679 0 1386300 -306.48679 -306.48679 0.00030838542 -0.00026208581 0.00072418413 0.00046305795 -306.48679 0 1386400 -306.48679 -306.48679 -6.421586e-06 -2.3876427e-06 -6.6054012e-06 -1.0271714e-05 -306.48679 0 1386500 -306.48679 -306.48679 1.5990014e-08 -4.3552953e-09 4.7887886e-08 4.4374512e-09 -306.48679 0 1386548 -306.48679 -306.48679 2.8102914e-08 2.060571e-08 3.9131904e-08 2.4571127e-08 -306.48679 0 Loop time of 0.805898 on 1 procs for 832 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.485821156 -306.486794287 -306.486794287 Force two-norm initial, final = 0.335765 6.50127e-11 Force max component initial, final = 0.325581 4.62915e-11 Final line search alpha, max atom move = 1 4.62915e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68688 | 0.68688 | 0.68688 | 0.0 | 85.23 Neigh | 0.020817 | 0.020817 | 0.020817 | 0.0 | 2.58 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 2.85 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.07425 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1386548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386548 -306.50111 -306.50111 -51.780807 10.614345 -7.534891 -158.42187 -306.50111 0 1386600 -306.50132 -306.50132 -3.8719624 -4.6870871 -6.8998924 -0.028907676 -306.50132 0 1386700 -306.50133 -306.50133 -0.59587463 -1.683553 0.12941023 -0.23348109 -306.50133 0 1386800 -306.50133 -306.50133 -0.43606904 -0.94532342 0.16173773 -0.52462144 -306.50133 0 1386900 -306.50133 -306.50133 -0.0035796615 0.035065281 -0.078769802 0.032965536 -306.50133 0 1386998 -306.50133 -306.50133 -0.00032467882 -9.6083825e-05 -0.00049024356 -0.00038770907 -306.50133 0 Loop time of 0.462246 on 1 procs for 450 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 = -306.501109084 -306.501332665 -306.501332665 Force two-norm initial, final = 0.19053 1.4187e-06 Force max component initial, final = 0.187427 5.79923e-07 Final line search alpha, max atom move = 1 5.79923e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38006 | 0.38006 | 0.38006 | 0.0 | 82.22 Neigh | 0.026199 | 0.026199 | 0.026199 | 0.0 | 5.67 Comm | 0.013759 | 0.013759 | 0.013759 | 0.0 | 2.98 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.10 Other | | 0.04167 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386998 -306.50366 -306.50366 -19.573325 -3.1074903 -33.667107 -21.945378 -306.50366 0 1387000 -306.50366 -306.50366 -13.281082 -52.098303 19.021861 -6.7668024 -306.50366 0 1387100 -306.50374 -306.50374 1.097263 1.2500551 1.0508917 0.99084229 -306.50374 0 1387200 -306.50374 -306.50374 -0.54642431 -0.43898484 -0.60820719 -0.5920809 -306.50374 0 1387300 -306.50374 -306.50374 0.028896079 0.033850167 0.022635498 0.030202571 -306.50374 0 1387400 -306.50374 -306.50374 -0.00060962458 -0.000618909 -0.00061042551 -0.00059953922 -306.50374 0 1387500 -306.50374 -306.50374 -1.0319037e-08 -1.3258995e-07 -2.5777901e-09 1.0421063e-07 -306.50374 0 1387600 -306.50374 -306.50374 3.5663229e-08 2.9331797e-08 5.2231748e-08 2.5426142e-08 -306.50374 0 1387661 -306.50374 -306.50374 -9.6118459e-09 -5.4652367e-08 2.0754873e-08 5.0619567e-09 -306.50374 0 Loop time of 0.598991 on 1 procs for 663 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.503657388 -306.503743338 -306.503743338 Force two-norm initial, final = 0.0596994 7.32759e-11 Force max component initial, final = 0.0398273 6.46501e-11 Final line search alpha, max atom move = 1 6.46501e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52178 | 0.52178 | 0.52178 | 0.0 | 87.11 Neigh | 0.0047393 | 0.0047393 | 0.0047393 | 0.0 | 0.79 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 2.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.10 Other | | 0.0546 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387661 -306.49384 -306.49384 10.232636 -19.858233 -57.283124 107.83927 -306.49384 0 1387700 -306.49439 -306.49439 4.6742023 5.8121745 1.8757669 6.3346655 -306.49439 0 1387800 -306.4944 -306.4944 -0.47596725 -0.54500425 -0.57120362 -0.31169386 -306.4944 0 1387900 -306.4944 -306.4944 -0.27377167 -0.28355041 -0.12153705 -0.41622754 -306.4944 0 1388000 -306.4944 -306.4944 -0.2154053 0.011219702 -0.25888012 -0.39855549 -306.4944 0 1388100 -306.4944 -306.4944 0.055836019 0.055744826 0.059331247 0.052431985 -306.4944 0 1388200 -306.4944 -306.4944 -3.964113e-05 3.3842402e-05 0.0003646116 -0.00051737739 -306.4944 0 1388227 -306.4944 -306.4944 -0.0018829749 -0.0024314359 -0.0019543081 -0.0012631808 -306.4944 0 Loop time of 0.551569 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.493835127 -306.494402284 -306.494402284 Force two-norm initial, final = 0.169247 4.03761e-06 Force max component initial, final = 0.127569 2.87654e-06 Final line search alpha, max atom move = 1 2.87654e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47427 | 0.47427 | 0.47427 | 0.0 | 85.99 Neigh | 0.0099101 | 0.0099101 | 0.0099101 | 0.0 | 1.80 Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.05098 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1388227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388227 -306.47458 -306.47458 33.539183 -32.610743 -78.703345 211.93164 -306.47458 0 1388300 -306.4759 -306.4759 -1.8828762 -2.9754603 -0.6639009 -2.0092676 -306.4759 0 1388400 -306.47591 -306.47591 -0.067026486 0.058189315 -0.23413 -0.025138775 -306.47591 0 1388500 -306.47591 -306.47591 0.078279349 0.075593733 0.026235667 0.13300865 -306.47591 0 1388600 -306.47591 -306.47591 0.038266747 0.034866598 0.039658206 0.040275436 -306.47591 0 1388700 -306.47591 -306.47591 3.7105032e-05 0.0015532246 -0.001167576 -0.0002743335 -306.47591 0 1388800 -306.47591 -306.47591 4.3823007e-07 -8.9384453e-06 4.3887799e-06 5.8643556e-06 -306.47591 0 1388900 -306.47591 -306.47591 1.4067742e-08 1.0586714e-07 -1.4217125e-07 7.8507329e-08 -306.47591 0 1389000 -306.47591 -306.47591 -1.3004183e-09 -3.0741853e-09 1.4162854e-09 -2.243355e-09 -306.47591 0 1389036 -306.47591 -306.47591 -8.4351622e-09 -9.8310195e-09 -5.9952634e-09 -9.4792037e-09 -306.47591 0 Loop time of 0.776749 on 1 procs for 809 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 = -306.474584406 -306.475912966 -306.475912966 Force two-norm initial, final = 0.298282 1.85043e-11 Force max component initial, final = 0.250717 1.16322e-11 Final line search alpha, max atom move = 1 1.16322e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66515 | 0.66515 | 0.66515 | 0.0 | 85.63 Neigh | 0.017096 | 0.017096 | 0.017096 | 0.0 | 2.20 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 2.87 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.10 Other | | 0.07131 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389036 -306.44994 -306.44994 54.141277 -27.819713 -95.790054 286.0336 -306.44994 0 1389100 -306.45191 -306.45191 -0.91980037 -7.0181458 9.2342906 -4.9755459 -306.45191 0 1389200 -306.45194 -306.45194 0.13537562 0.97423551 -1.4233756 0.85526697 -306.45194 0 1389300 -306.45194 -306.45194 0.11505903 0.11482802 0.40802266 -0.1776736 -306.45194 0 1389400 -306.45194 -306.45194 -0.14752226 -0.26560029 0.00023301359 -0.17719952 -306.45194 0 1389500 -306.45194 -306.45194 -0.035992127 -0.021971549 0.016774275 -0.10277911 -306.45194 0 1389600 -306.45194 -306.45194 -0.0012220291 0.0047945728 -0.034171354 0.025710694 -306.45194 0 1389700 -306.45194 -306.45194 0.0024614378 -0.0038588051 -0.018400376 0.029643494 -306.45194 0 1389800 -306.45194 -306.45194 0.00013753937 0.00015057086 0.00028290506 -2.08578e-05 -306.45194 0 1389900 -306.45194 -306.45194 -4.7718142e-07 -3.1249086e-06 -5.8283095e-06 7.5216739e-06 -306.45194 0 1390000 -306.45194 -306.45194 -6.1671196e-08 4.3871586e-08 -1.1160076e-07 -1.1728441e-07 -306.45194 0 1390100 -306.45194 -306.45194 5.0418337e-10 1.2127552e-09 1.3586386e-09 -1.0588437e-09 -306.45194 0 1390105 -306.45194 -306.45194 -4.9481973e-09 -5.7164255e-09 -5.7522293e-09 -3.375937e-09 -306.45194 0 Loop time of 1.05797 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.449936727 -306.451944736 -306.451944736 Force two-norm initial, final = 0.390195 1.09809e-11 Force max component initial, final = 0.338411 6.80749e-12 Final line search alpha, max atom move = 1 6.80749e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89416 | 0.89416 | 0.89416 | 0.0 | 84.52 Neigh | 0.034217 | 0.034217 | 0.034217 | 0.0 | 3.23 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 2.98 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.10 Other | | 0.09682 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1390105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390105 -306.42351 -306.42351 85.224387 20.400527 -105.50296 340.77559 -306.42351 0 1390200 -306.42596 -306.42596 0.56322916 0.79602867 0.84727393 0.04638488 -306.42596 0 1390300 -306.42597 -306.42597 -0.45125616 -0.87969228 -0.40761381 -0.066462375 -306.42597 0 1390400 -306.42597 -306.42597 -0.57574137 -1.1611955 -0.030789618 -0.53523896 -306.42597 0 1390500 -306.42597 -306.42597 -0.15390398 -0.20572461 -0.21364178 -0.042345551 -306.42597 0 1390600 -306.42597 -306.42597 -0.099008865 -0.054599531 -0.12067495 -0.12175211 -306.42597 0 1390700 -306.42597 -306.42597 -0.00032587114 0.0011051536 -0.00030488621 -0.0017778808 -306.42597 0 1390800 -306.42597 -306.42597 -0.00029319939 0.00038834285 0.0023041619 -0.0035721029 -306.42597 0 1390900 -306.42597 -306.42597 -1.8693562e-09 -7.0781045e-08 1.228644e-07 -5.7691424e-08 -306.42597 0 1391000 -306.42597 -306.42597 7.9917912e-09 1.1828014e-08 1.1862437e-08 2.8492191e-10 -306.42597 0 1391018 -306.42597 -306.42597 4.8138004e-09 -4.2138979e-09 4.6162332e-09 1.4039066e-08 -306.42597 0 Loop time of 0.869526 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.423510249 -306.425971404 -306.425971404 Force two-norm initial, final = 0.455606 2.74072e-11 Force max component initial, final = 0.403228 1.66082e-11 Final line search alpha, max atom move = 1 1.66082e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73744 | 0.73744 | 0.73744 | 0.0 | 84.81 Neigh | 0.027423 | 0.027423 | 0.027423 | 0.0 | 3.15 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 2.88 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.07859 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391018 -306.39793 -306.39793 120.28261 91.040143 -107.04335 376.85104 -306.39793 0 1391100 -306.40052 -306.40052 -3.4050429 1.5078391 -5.4922749 -6.2306928 -306.40052 0 1391200 -306.40055 -306.40055 0.036228503 -0.45590386 1.0213881 -0.45679872 -306.40055 0 1391300 -306.40055 -306.40055 0.30596787 0.37558914 0.30185115 0.24046333 -306.40055 0 1391400 -306.40055 -306.40055 0.88689057 0.97533789 1.2394332 0.44590057 -306.40055 0 1391500 -306.40055 -306.40055 0.0081744109 0.026874762 -0.017145761 0.014794231 -306.40055 0 1391600 -306.40055 -306.40055 0.0039144148 0.00095916531 0.010028644 0.00075543448 -306.40055 0 1391685 -306.40055 -306.40055 -0.0050167834 -0.0057505328 -0.0065925216 -0.0027072957 -306.40055 0 Loop time of 0.787966 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 = -306.397926758 -306.400545661 -306.400545661 Force two-norm initial, final = 0.506479 1.13057e-05 Force max component initial, final = 0.445991 7.80561e-06 Final line search alpha, max atom move = 1 7.80561e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68063 | 0.68063 | 0.68063 | 0.0 | 86.38 Neigh | 0.032191 | 0.032191 | 0.032191 | 0.0 | 4.09 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 2.45 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.08 Other | | 0.05511 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1391685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391685 -306.3749 -306.3749 147.13721 153.16346 -100.86074 389.10893 -306.3749 0 1391700 -306.37694 -306.37694 115.28585 33.923892 123.47056 188.46309 -306.37694 0 1391800 -306.37735 -306.37735 6.3968519 1.0140604 12.1336 6.0428951 -306.37735 0 1391900 -306.37737 -306.37737 1.5937896 1.463161 1.6165441 1.7016637 -306.37737 0 1392000 -306.37737 -306.37737 -0.059800048 -0.16015911 -0.06044708 0.041206048 -306.37737 0 1392100 -306.37737 -306.37737 -0.080556782 -0.075476906 0.0029226627 -0.1691161 -306.37737 0 1392200 -306.37737 -306.37737 -0.0098178257 -0.018013387 0.0068933524 -0.018333442 -306.37737 0 1392300 -306.37737 -306.37737 5.0469206e-05 -0.00019108881 0.00052494268 -0.00018244625 -306.37737 0 1392400 -306.37737 -306.37737 -3.4686639e-06 0.00018155299 0.0001519212 -0.00034388018 -306.37737 0 1392437 -306.37737 -306.37737 5.0704015e-05 0.00013230945 9.4504174e-05 -7.4701576e-05 -306.37737 0 Loop time of 0.736963 on 1 procs for 752 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 = -306.374897209 -306.377367148 -306.377367148 Force two-norm initial, final = 0.535272 2.12691e-07 Force max component initial, final = 0.460596 1.56634e-07 Final line search alpha, max atom move = 1 1.56634e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62568 | 0.62568 | 0.62568 | 0.0 | 84.90 Neigh | 0.022609 | 0.022609 | 0.022609 | 0.0 | 3.07 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 2.96 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.06586 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1392437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392437 -306.3555 -306.3555 168.86171 201.44907 -84.191933 389.328 -306.3555 0 1392500 -306.35758 -306.35758 3.0435164 -6.2691083 17.133792 -1.7341341 -306.35758 0 1392600 -306.35766 -306.35766 -16.145297 -12.521964 -19.627771 -16.286156 -306.35766 0 1392700 -306.35767 -306.35767 0.14526835 -0.60303938 -0.37361763 1.4124621 -306.35767 0 1392800 -306.35767 -306.35767 -0.3378182 -0.52896199 -0.23279441 -0.25169822 -306.35767 0 1392900 -306.35767 -306.35767 0.003384496 0.012077334 0.010064797 -0.011988643 -306.35767 0 1393000 -306.35767 -306.35767 4.5599168e-05 -7.0981219e-05 0.00027658811 -6.8809388e-05 -306.35767 0 1393100 -306.35767 -306.35767 3.8267384e-07 4.3083067e-06 1.1543409e-05 -1.4703694e-05 -306.35767 0 1393200 -306.35767 -306.35767 -7.5905977e-07 -1.458749e-06 -1.5545861e-06 7.3615581e-07 -306.35767 0 1393296 -306.35767 -306.35767 -1.1293365e-08 -1.1430191e-08 -1.2285307e-08 -1.0164598e-08 -306.35767 0 Loop time of 0.829554 on 1 procs for 859 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.355504689 -306.357667937 -306.357667937 Force two-norm initial, final = 0.549122 2.53311e-11 Force max component initial, final = 0.46097 1.4554e-11 Final line search alpha, max atom move = 1 1.4554e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69864 | 0.69864 | 0.69864 | 0.0 | 84.22 Neigh | 0.030098 | 0.030098 | 0.030098 | 0.0 | 3.63 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 3.02 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.10 Other | | 0.07481 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1393296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393296 -306.34058 -306.34058 190.28543 242.23061 -59.785359 388.41102 -306.34058 0 1393300 -306.34087 -306.34087 -93.28245 -93.758788 -311.25514 125.16658 -306.34087 0 1393400 -306.34238 -306.34238 3.9702591 15.722942 -7.898445 4.0862806 -306.34238 0 1393500 -306.3424 -306.3424 -2.9258005 0.67658038 -4.4149194 -5.0390626 -306.3424 0 1393600 -306.3424 -306.3424 -2.047265 -0.42693337 -1.4859321 -4.2289296 -306.3424 0 1393700 -306.34241 -306.34241 0.39307589 0.80440643 -0.0030296732 0.37785092 -306.34241 0 1393800 -306.34241 -306.34241 -0.0155377 -0.010292587 -0.015036595 -0.021283919 -306.34241 0 1393900 -306.34241 -306.34241 -5.0471521e-05 0.00015219574 -0.00013535511 -0.00016825519 -306.34241 0 1393998 -306.34241 -306.34241 -3.1556153e-06 -3.7873356e-06 -5.6481138e-06 -3.1396433e-08 -306.34241 0 Loop time of 0.741494 on 1 procs for 702 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 = -306.340582291 -306.342408575 -306.342408575 Force two-norm initial, final = 0.56161 2.09029e-08 Force max component initial, final = 0.460011 6.69315e-09 Final line search alpha, max atom move = 1 6.69315e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62594 | 0.62594 | 0.62594 | 0.0 | 84.42 Neigh | 0.032091 | 0.032091 | 0.032091 | 0.0 | 4.33 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 2.83 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.06164 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393998 -306.33033 -306.33033 193.11024 247.85942 -38.505483 369.9768 -306.33033 0 1394000 -306.33047 -306.33047 -27.350164 -27.206511 -7.9954158 -46.848564 -306.33047 0 1394100 -306.33172 -306.33172 -15.520332 0.17147459 -21.772524 -24.959947 -306.33172 0 1394200 -306.33173 -306.33173 0.94564304 1.1580012 0.27034148 1.4085864 -306.33173 0 1394300 -306.33173 -306.33173 0.98099361 1.7820562 1.2378856 -0.076960999 -306.33173 0 1394400 -306.33173 -306.33173 -2.9180161 -1.6098124 -4.3968924 -2.7473436 -306.33173 0 1394500 -306.33173 -306.33173 0.090704185 0.21853644 0.13647191 -0.08289579 -306.33173 0 1394600 -306.33173 -306.33173 0.19725689 0.04054318 0.26749387 0.28373363 -306.33173 0 1394700 -306.33173 -306.33173 0.022865657 0.068437653 0.014358039 -0.01419872 -306.33173 0 1394800 -306.33173 -306.33173 -5.6003294e-05 -8.9718013e-05 -0.00011080204 3.2510172e-05 -306.33173 0 1394900 -306.33173 -306.33173 1.3278207e-05 8.5115698e-06 1.4650578e-05 1.6672473e-05 -306.33173 0 1394927 -306.33173 -306.33173 -4.9774536e-07 -5.7786006e-07 -4.9322059e-07 -4.2215544e-07 -306.33173 0 Loop time of 0.931766 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.330334823 -306.331731323 -306.331731323 Force two-norm initial, final = 0.539403 1.89084e-09 Force max component initial, final = 0.438314 6.84647e-10 Final line search alpha, max atom move = 1 6.84647e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77611 | 0.77611 | 0.77611 | 0.0 | 83.29 Neigh | 0.043679 | 0.043679 | 0.043679 | 0.0 | 4.69 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 3.02 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.10 Other | | 0.08268 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1394927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394927 -306.32392 -306.32392 166.27501 202.08815 -19.250561 315.98744 -306.32392 0 1395000 -306.32475 -306.32475 -2.2840281 -7.1509585 11.035303 -10.736429 -306.32475 0 1395100 -306.32479 -306.32479 -0.016333379 0.1453021 -0.029595963 -0.16470627 -306.32479 0 1395200 -306.32479 -306.32479 0.048526679 0.083466669 0.051560938 0.010552431 -306.32479 0 1395300 -306.32479 -306.32479 0.00032708099 -0.013319537 0.01009314 0.0042076401 -306.32479 0 1395400 -306.32479 -306.32479 7.1501889e-06 7.2715567e-06 6.9600544e-06 7.2189554e-06 -306.32479 0 1395500 -306.32479 -306.32479 2.7166971e-08 6.5781197e-08 7.4094623e-08 -5.8374907e-08 -306.32479 0 1395600 -306.32479 -306.32479 -2.9794857e-09 -6.5491444e-09 -7.2574404e-09 4.8681278e-09 -306.32479 0 1395700 -306.32479 -306.32479 -1.4853648e-09 -1.5469707e-09 -3.9839087e-09 1.074785e-09 -306.32479 0 Loop time of 0.747589 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.32392378 -306.324787735 -306.324787735 Force two-norm initial, final = 0.450927 7.94256e-12 Force max component initial, final = 0.374469 4.72342e-12 Final line search alpha, max atom move = 1 4.72342e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63031 | 0.63031 | 0.63031 | 0.0 | 84.31 Neigh | 0.0292 | 0.0292 | 0.0292 | 0.0 | 3.91 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 2.87 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06577 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 67 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 : 1395700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395700 -306.31994 -306.31994 116.36654 115.67345 -0.49397883 233.92016 -306.31994 0 1395800 -306.32032 -306.32032 -0.86753631 1.4069442 -0.19275043 -3.8168027 -306.32032 0 1395900 -306.32032 -306.32032 -0.89678591 -0.89856639 -1.1616754 -0.63011599 -306.32032 0 1396000 -306.32032 -306.32032 -0.0455459 -0.16206246 0.018648523 0.0067762312 -306.32032 0 1396100 -306.32032 -306.32032 -0.039997179 -0.0074341859 -0.050902492 -0.061654858 -306.32032 0 1396200 -306.32032 -306.32032 0.0006848844 0.0084230898 0.0012726537 -0.0076410903 -306.32032 0 1396300 -306.32032 -306.32032 1.9290402e-05 7.6125684e-07 5.4652778e-06 5.1644672e-05 -306.32032 0 1396400 -306.32032 -306.32032 -1.7551351e-06 -1.7030532e-06 -1.4830311e-06 -2.0793209e-06 -306.32032 0 1396500 -306.32032 -306.32032 5.9768697e-10 1.9228122e-09 6.6213538e-10 -7.9188666e-10 -306.32032 0 1396586 -306.32032 -306.32032 -4.035224e-10 7.0073302e-10 1.6902899e-09 -3.6015901e-09 -306.32032 0 Loop time of 0.883184 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.319942266 -306.320324413 -306.320324413 Force two-norm initial, final = 0.311984 6.86075e-12 Force max component initial, final = 0.277287 4.26913e-12 Final line search alpha, max atom move = 1 4.26913e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74602 | 0.74602 | 0.74602 | 0.0 | 84.47 Neigh | 0.031212 | 0.031212 | 0.031212 | 0.0 | 3.53 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 2.87 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.11 Other | | 0.07948 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396586 -306.31733 -306.31733 58.834943 13.985153 18.246703 144.27297 -306.31733 0 1396600 -306.3174 -306.3174 -5.4114644 -12.676367 -18.725921 15.167895 -306.3174 0 1396700 -306.31744 -306.31744 -4.9642423 -5.5117542 -5.8728637 -3.5081091 -306.31744 0 1396800 -306.31744 -306.31744 -0.9536104 -1.0875996 -0.88825826 -0.88497337 -306.31744 0 1396900 -306.31744 -306.31744 -0.015776815 -0.010872845 -0.0061137428 -0.030343856 -306.31744 0 1396976 -306.31744 -306.31744 0.004671914 -0.0028359494 0.010518879 0.0063328119 -306.31744 0 Loop time of 0.385887 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.317334789 -306.317443479 -306.317443479 Force two-norm initial, final = 0.174131 1.76235e-05 Force max component initial, final = 0.171052 1.24729e-05 Final line search alpha, max atom move = 1 1.24729e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32066 | 0.32066 | 0.32066 | 0.0 | 83.10 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 4.96 Comm | 0.012046 | 0.012046 | 0.012046 | 0.0 | 3.12 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.09 Other | | 0.03356 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1396976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396976 -306.31589 -306.31589 4.8782021 -80.367847 38.049463 56.952991 -306.31589 0 1397000 -306.31597 -306.31597 1.6580007 2.206017 1.4082897 1.3596953 -306.31597 0 1397100 -306.31598 -306.31598 0.011575103 0.038619168 -0.074340087 0.070446229 -306.31598 0 1397200 -306.31598 -306.31598 0.0058053884 -0.0043079539 0.018599056 0.0031250628 -306.31598 0 1397300 -306.31598 -306.31598 0.00028600535 0.00027652164 0.00049781942 8.3674977e-05 -306.31598 0 1397400 -306.31598 -306.31598 7.5560246e-07 7.9205521e-07 7.3559561e-07 7.3915654e-07 -306.31598 0 1397500 -306.31598 -306.31598 -8.3602145e-09 -5.157641e-08 4.2308503e-08 -1.5812737e-08 -306.31598 0 1397547 -306.31598 -306.31598 -3.0624298e-09 -1.1281833e-10 1.4760922e-09 -1.0550563e-08 -306.31598 0 Loop time of 0.522354 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 = -306.315894097 -306.315976396 -306.315976396 Force two-norm initial, final = 0.129514 1.3515e-11 Force max component initial, final = 0.0952943 1.2509e-11 Final line search alpha, max atom move = 1 1.2509e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45574 | 0.45574 | 0.45574 | 0.0 | 87.25 Neigh | 0.0044363 | 0.0044363 | 0.0044363 | 0.0 | 0.85 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 2.75 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.10 Other | | 0.04719 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1397547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397547 -306.31622 -306.31622 -38.830604 -150.56056 58.84319 -24.774439 -306.31622 0 1397600 -306.31649 -306.31649 0.59647072 0.58505864 1.7078017 -0.5034482 -306.31649 0 1397700 -306.31649 -306.31649 0.5802125 1.3440579 -0.07516806 0.47174768 -306.31649 0 1397800 -306.31649 -306.31649 0.38875977 0.94893083 0.24605654 -0.028708078 -306.31649 0 1397900 -306.31649 -306.31649 3.4722634 3.31859 4.9800064 2.1181937 -306.31649 0 1398000 -306.31649 -306.31649 -0.019682017 -0.029966106 -0.037564219 0.0084842759 -306.31649 0 1398100 -306.31649 -306.31649 0.00028293179 0.00039229872 0.00024128973 0.00021520693 -306.31649 0 1398200 -306.31649 -306.31649 -4.3341833e-06 -9.7865077e-06 -8.3854329e-06 5.1693906e-06 -306.31649 0 1398300 -306.31649 -306.31649 9.5269154e-09 -2.4734512e-09 1.0557843e-08 2.0496355e-08 -306.31649 0 1398356 -306.31649 -306.31649 1.9591243e-08 1.8733153e-08 1.2926707e-08 2.7113869e-08 -306.31649 0 Loop time of 0.846414 on 1 procs for 809 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 = -306.316218289 -306.316491542 -306.316491542 Force two-norm initial, final = 0.202676 4.20465e-11 Force max component initial, final = 0.178523 3.21467e-11 Final line search alpha, max atom move = 1 3.21467e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74985 | 0.74985 | 0.74985 | 0.0 | 88.59 Neigh | 0.0065827 | 0.0065827 | 0.0065827 | 0.0 | 0.78 Comm | 0.020962 | 0.020962 | 0.020962 | 0.0 | 2.48 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.10 Other | | 0.06805 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1398356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398356 -306.31952 -306.31952 -71.564921 -189.85521 78.354448 -103.19401 -306.31952 0 1398400 -306.32014 -306.32014 -7.8321251 -10.029342 -16.46151 2.9944771 -306.32014 0 1398500 -306.32016 -306.32016 -1.8028116 -3.1630055 -1.7419187 -0.50351055 -306.32016 0 1398600 -306.32016 -306.32016 -1.7373899 -1.9717878 -0.32762429 -2.9127575 -306.32016 0 1398700 -306.32016 -306.32016 -0.90538283 -0.10537041 -1.7391289 -0.87164921 -306.32016 0 1398800 -306.32016 -306.32016 -0.00063154147 0.0033638435 0.0011779515 -0.0064364194 -306.32016 0 1398900 -306.32016 -306.32016 0.0011545284 -0.0010908706 -0.0011567293 0.005711185 -306.32016 0 1398954 -306.32016 -306.32016 0.00066711912 0.00039428966 0.0004366164 0.0011704513 -306.32016 0 Loop time of 0.73059 on 1 procs for 598 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 = -306.319524131 -306.320160846 -306.320160846 Force two-norm initial, final = 0.284936 1.70075e-06 Force max component initial, final = 0.225097 1.38763e-06 Final line search alpha, max atom move = 1 1.38763e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64398 | 0.64398 | 0.64398 | 0.0 | 88.15 Neigh | 0.0090134 | 0.0090134 | 0.0090134 | 0.0 | 1.23 Comm | 0.016567 | 0.016567 | 0.016567 | 0.0 | 2.27 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.08 Other | | 0.06029 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1398954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398954 -306.32716 -306.32716 -94.239495 -199.19105 96.345824 -179.87326 -306.32716 0 1399000 -306.32825 -306.32825 -3.8268208 -7.7178025 0.51146323 -4.274123 -306.32825 0 1399100 -306.3283 -306.3283 0.015814568 -0.46016948 0.05315423 0.45445896 -306.3283 0 1399200 -306.3283 -306.3283 0.2726267 0.5085657 -0.48750143 0.79681584 -306.3283 0 1399300 -306.3283 -306.3283 0.088920526 0.069429565 0.098444318 0.098887693 -306.3283 0 1399400 -306.3283 -306.3283 -0.003066541 -0.0014142619 -0.0028406738 -0.0049446872 -306.3283 0 1399500 -306.3283 -306.3283 -1.2441261e-07 7.2752961e-06 -1.1570459e-05 3.9219256e-06 -306.3283 0 1399600 -306.3283 -306.3283 4.1035072e-06 5.518047e-06 3.7942933e-06 2.9981813e-06 -306.3283 0 1399668 -306.3283 -306.3283 -5.3961395e-08 -8.0121907e-08 -4.8019869e-09 -7.6960291e-08 -306.3283 0 Loop time of 0.742024 on 1 procs for 714 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 = -306.327163686 -306.328297971 -306.328297971 Force two-norm initial, final = 0.353831 1.32257e-10 Force max component initial, final = 0.23613 9.49857e-11 Final line search alpha, max atom move = 1 9.49857e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62394 | 0.62394 | 0.62394 | 0.0 | 84.09 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 2.09 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 2.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.09 Other | | 0.08274 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1399668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399668 -306.33994 -306.33994 -109.28224 -183.47732 109.5453 -253.91469 -306.33994 0 1399700 -306.3415 -306.3415 32.257572 18.138746 50.23564 28.398332 -306.3415 0 1399800 -306.34167 -306.34167 0.5027372 -0.28338344 1.8455991 -0.054004081 -306.34167 0 1399900 -306.34167 -306.34167 0.56019244 1.0937865 0.72773545 -0.1409446 -306.34167 0 1400000 -306.34167 -306.34167 0.6654813 1.2333198 0.2247922 0.53833186 -306.34167 0 1400100 -306.34167 -306.34167 -0.018567849 0.25889925 -0.063502158 -0.25110064 -306.34167 0 1400200 -306.34167 -306.34167 0.012064001 -0.0071885443 0.029225902 0.014154644 -306.34167 0 1400300 -306.34167 -306.34167 0.014433909 0.010774557 0.025814841 0.0067123301 -306.34167 0 1400400 -306.34167 -306.34167 -1.4172814e-06 -3.1827682e-06 -1.4322501e-06 3.6317412e-07 -306.34167 0 1400500 -306.34167 -306.34167 3.4189302e-06 3.5558931e-06 3.3172154e-06 3.3836821e-06 -306.34167 0 1400600 -306.34167 -306.34167 -1.2043735e-08 -7.022309e-09 -1.2069513e-08 -1.7039384e-08 -306.34167 0 1400603 -306.34167 -306.34167 -4.348909e-10 4.2635421e-10 -5.2700549e-10 -1.2040214e-09 -306.34167 0 Loop time of 0.87306 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.339941904 -306.341667235 -306.341667235 Force two-norm initial, final = 0.411942 2.89649e-12 Force max component initial, final = 0.30094 1.4271e-12 Final line search alpha, max atom move = 1 1.4271e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74567 | 0.74567 | 0.74567 | 0.0 | 85.41 Neigh | 0.018194 | 0.018194 | 0.018194 | 0.0 | 2.08 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 2.99 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.11 Other | | 0.08195 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1400603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400603 -306.35831 -306.35831 -116.07765 -140.59887 112.72343 -320.35753 -306.35831 0 1400700 -306.3606 -306.3606 8.6950795 1.0499255 17.411708 7.6236055 -306.3606 0 1400800 -306.36064 -306.36064 0.18889932 0.67412016 -0.56249743 0.45507524 -306.36064 0 1400900 -306.36064 -306.36064 -0.29840473 -0.23498442 0.068417348 -0.72864713 -306.36064 0 1401000 -306.36064 -306.36064 -0.13138144 -0.14210561 -0.11697668 -0.13506203 -306.36064 0 1401071 -306.36064 -306.36064 -0.005143583 -0.00070091033 -0.009676913 -0.0050529257 -306.36064 0 Loop time of 0.435136 on 1 procs for 468 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.358314288 -306.360638069 -306.360638069 Force two-norm initial, final = 0.456164 1.39803e-05 Force max component initial, final = 0.379592 1.14594e-05 Final line search alpha, max atom move = 1 1.14594e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35577 | 0.35577 | 0.35577 | 0.0 | 81.76 Neigh | 0.027535 | 0.027535 | 0.027535 | 0.0 | 6.33 Comm | 0.013709 | 0.013709 | 0.013709 | 0.0 | 3.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.09 Other | | 0.03762 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1401071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401071 -306.38252 -306.38252 -116.12311 -80.29345 104.59778 -372.67367 -306.38252 0 1401100 -306.38491 -306.38491 73.037186 69.910606 43.609911 105.59104 -306.38491 0 1401200 -306.38529 -306.38529 -0.89280067 -0.7215639 -0.86316623 -1.0936719 -306.38529 0 1401300 -306.38531 -306.38531 -0.01054764 0.055842495 0.030707927 -0.11819334 -306.38531 0 1401400 -306.38531 -306.38531 -0.0018742005 -0.043942831 0.025398664 0.012921566 -306.38531 0 1401500 -306.38531 -306.38531 0.0012030245 -0.00027677043 0.0015699446 0.0023158992 -306.38531 0 1401600 -306.38531 -306.38531 -0.00026473636 -0.00029512821 -0.0010793415 0.00058026062 -306.38531 0 1401700 -306.38531 -306.38531 -6.5258842e-06 -8.9987839e-07 2.9361843e-05 -4.8039617e-05 -306.38531 0 1401800 -306.38531 -306.38531 4.6531575e-06 5.9624896e-06 4.1640488e-06 3.832934e-06 -306.38531 0 1401863 -306.38531 -306.38531 5.1688942e-08 6.8691405e-08 4.3716695e-08 4.2658727e-08 -306.38531 0 Loop time of 0.79153 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.382519707 -306.385314754 -306.385314754 Force two-norm initial, final = 0.489592 1.13618e-10 Force max component initial, final = 0.441456 8.13485e-11 Final line search alpha, max atom move = 1 8.13485e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64792 | 0.64792 | 0.64792 | 0.0 | 81.86 Neigh | 0.045678 | 0.045678 | 0.045678 | 0.0 | 5.77 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 3.17 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.11 Other | | 0.07183 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1401863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401863 -306.41199 -306.41199 -115.07758 -27.187245 85.303598 -403.3491 -306.41199 0 1401900 -306.4146 -306.4146 -24.574685 26.591798 -62.954726 -37.361128 -306.4146 0 1402000 -306.41494 -306.41494 0.15774099 0.20911766 0.19051726 0.07358805 -306.41494 0 1402100 -306.41495 -306.41495 0.40332037 1.4839239 -0.22803431 -0.045928455 -306.41495 0 1402200 -306.41495 -306.41495 0.39787731 0.49102976 0.40985632 0.29274586 -306.41495 0 1402300 -306.41495 -306.41495 0.00031328337 -0.0090865147 0.0011322848 0.00889408 -306.41495 0 1402334 -306.41495 -306.41495 -0.090340782 -0.13306729 -0.071774057 -0.066180996 -306.41495 0 Loop time of 0.451798 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.411988877 -306.41495242 -306.41495242 Force two-norm initial, final = 0.509637 0.000215307 Force max component initial, final = 0.477646 0.000157521 Final line search alpha, max atom move = 1 0.000157521 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37146 | 0.37146 | 0.37146 | 0.0 | 82.22 Neigh | 0.025309 | 0.025309 | 0.025309 | 0.0 | 5.60 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 3.10 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.09 Other | | 0.04049 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1402334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402334 -306.44439 -306.44439 -116.13757 -3.576427 57.369654 -402.20593 -306.44439 0 1402400 -306.44685 -306.44685 -9.4990356 -12.869736 -8.9570869 -6.6702838 -306.44685 0 1402500 -306.44704 -306.44704 -1.2222795 0.034227061 -1.1882984 -2.5127672 -306.44704 0 1402600 -306.44704 -306.44704 -1.1747632 -1.467376 -0.88544302 -1.1714706 -306.44704 0 1402700 -306.44705 -306.44705 0.50854808 0.52250305 0.52249099 0.48065021 -306.44705 0 1402800 -306.44705 -306.44705 -0.092972087 0.006760903 -0.14818492 -0.13749225 -306.44705 0 1402900 -306.44705 -306.44705 -0.0097595009 -0.0037987125 0.011755443 -0.037235233 -306.44705 0 1403000 -306.44705 -306.44705 -0.0011967724 -0.0079461166 0.00066499117 0.0036908082 -306.44705 0 1403100 -306.44705 -306.44705 1.4991244e-05 -0.0003716315 0.00043873827 -2.2133048e-05 -306.44705 0 1403175 -306.44705 -306.44705 -3.6539653e-05 -3.2880319e-05 -3.9156202e-05 -3.7582437e-05 -306.44705 0 Loop time of 0.793759 on 1 procs for 841 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.444390874 -306.447045292 -306.447045292 Force two-norm initial, final = 0.498824 7.52538e-08 Force max component initial, final = 0.476145 4.6331e-08 Final line search alpha, max atom move = 1 4.6331e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66438 | 0.66438 | 0.66438 | 0.0 | 83.70 Neigh | 0.031381 | 0.031381 | 0.031381 | 0.0 | 3.95 Comm | 0.023895 | 0.023895 | 0.023895 | 0.0 | 3.01 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.11 Other | | 0.07307 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403175 -306.4754 -306.4754 -108.45338 4.8806537 25.426583 -355.66736 -306.4754 0 1403200 -306.47692 -306.47692 -24.400619 -21.325754 -11.68048 -40.195622 -306.47692 0 1403300 -306.47721 -306.47721 3.5258166 3.0551138 4.7542575 2.7680786 -306.47721 0 1403400 -306.47722 -306.47722 -0.2146277 -2.1845557 1.7357099 -0.19503729 -306.47722 0 1403500 -306.47722 -306.47722 -0.023984014 -0.1674024 0.087386185 0.0080641697 -306.47722 0 1403600 -306.47722 -306.47722 -0.025972106 -0.043748261 -0.019047911 -0.015120147 -306.47722 0 1403700 -306.47722 -306.47722 -0.011669659 0.0010115884 -0.024252829 -0.011767735 -306.47722 0 1403719 -306.47722 -306.47722 0.025447689 0.069692874 -0.023316248 0.029966441 -306.47722 0 Loop time of 0.55299 on 1 procs for 544 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 = -306.475398021 -306.477217906 -306.477217906 Force two-norm initial, final = 0.435499 0.000113412 Force max component initial, final = 0.420927 8.24483e-05 Final line search alpha, max atom move = 1 8.24483e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44946 | 0.44946 | 0.44946 | 0.0 | 81.28 Neigh | 0.035001 | 0.035001 | 0.035001 | 0.0 | 6.33 Comm | 0.017346 | 0.017346 | 0.017346 | 0.0 | 3.14 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.11 Other | | 0.05048 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1403719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403719 -306.49958 -306.49958 -87.551336 4.0888305 -5.7885536 -260.95428 -306.49958 0 1403800 -306.50035 -306.50035 -12.352886 -16.12275 -10.891498 -10.044409 -306.50035 0 1403900 -306.50037 -306.50037 3.5026233 3.0827521 4.3819876 3.0431303 -306.50037 0 1404000 -306.50037 -306.50037 0.33757214 0.44962172 -0.042468821 0.60556352 -306.50037 0 1404100 -306.50037 -306.50037 0.094181577 0.15272214 0.021173351 0.10864924 -306.50037 0 1404183 -306.50037 -306.50037 -0.060074348 -0.020608886 -0.1245891 -0.035025057 -306.50037 0 Loop time of 0.484996 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499577817 -306.500374244 -306.500374244 Force two-norm initial, final = 0.316227 0.000211391 Force max component initial, final = 0.308758 0.000147377 Final line search alpha, max atom move = 1 0.000147377 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3982 | 0.3982 | 0.3982 | 0.0 | 82.10 Neigh | 0.024892 | 0.024892 | 0.024892 | 0.0 | 5.13 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 3.22 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.0457 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1404183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404183 -306.51226 -306.51226 -55.856187 -5.3904793 -32.638869 -129.53921 -306.51226 0 1404200 -306.51236 -306.51236 -0.94404981 3.8102516 -5.5215767 -1.1208243 -306.51236 0 1404300 -306.51239 -306.51239 1.3752752 1.6534232 1.9874831 0.48491946 -306.51239 0 1404400 -306.51239 -306.51239 1.2029056 1.3114655 1.2303339 1.0669175 -306.51239 0 1404500 -306.51239 -306.51239 0.0060770832 0.0047156628 0.0078681352 0.0056474516 -306.51239 0 1404576 -306.51239 -306.51239 1.0374475e-05 0.00058538423 -0.00048896108 -6.529973e-05 -306.51239 0 Loop time of 0.343955 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.512259739 -306.512391447 -306.512391447 Force two-norm initial, final = 0.159807 1.49538e-06 Force max component initial, final = 0.153243 6.92396e-07 Final line search alpha, max atom move = 1 6.92396e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29001 | 0.29001 | 0.29001 | 0.0 | 84.32 Neigh | 0.011897 | 0.011897 | 0.011897 | 0.0 | 3.46 Comm | 0.01066 | 0.01066 | 0.01066 | 0.0 | 3.10 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.10 Other | | 0.03094 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1404576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404576 -306.51146 -306.51146 -21.075192 -20.303896 -55.772763 12.851084 -306.51146 0 1404600 -306.5116 -306.5116 0.13253888 -2.0571811 -0.6115756 3.0663733 -306.5116 0 1404700 -306.5116 -306.5116 -1.0512848 -1.4110503 -0.51999959 -1.2228044 -306.5116 0 1404800 -306.5116 -306.5116 -0.96840726 -1.0097211 -0.34843913 -1.5470615 -306.5116 0 1404900 -306.51161 -306.51161 -0.62612957 -0.27788701 -0.55284966 -1.047652 -306.51161 0 1405000 -306.51161 -306.51161 0.012212179 -0.84754797 0.52462954 0.35955496 -306.51161 0 1405100 -306.51161 -306.51161 -0.00011741709 0.00022487725 0.00060728151 -0.00118441 -306.51161 0 1405200 -306.51161 -306.51161 -1.3045214e-05 0.0001730374 3.0588984e-05 -0.00024276203 -306.51161 0 1405300 -306.51161 -306.51161 1.0812646e-06 -7.3218485e-07 3.3425331e-06 6.3344552e-07 -306.51161 0 1405397 -306.51161 -306.51161 2.5052363e-09 1.5679882e-08 -4.9583366e-09 -3.2058367e-09 -306.51161 0 Loop time of 0.757997 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.511455829 -306.511605692 -306.511605692 Force two-norm initial, final = 0.0857825 2.83902e-11 Force max component initial, final = 0.0659724 1.85473e-11 Final line search alpha, max atom move = 1 1.85473e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65091 | 0.65091 | 0.65091 | 0.0 | 85.87 Neigh | 0.012873 | 0.012873 | 0.012873 | 0.0 | 1.70 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 2.87 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.11 Other | | 0.07153 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1405397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405397 -306.49843 -306.49843 9.5737925 -34.647839 -77.011154 140.38037 -306.49843 0 1405400 -306.49889 -306.49889 -282.03021 -407.92722 -275.89382 -162.26958 -306.49889 0 1405500 -306.49916 -306.49916 -0.63087266 -0.072122583 -0.97849933 -0.84199605 -306.49916 0 1405600 -306.49916 -306.49916 0.01741235 -0.57049195 0.12169278 0.50103621 -306.49916 0 1405700 -306.49916 -306.49916 -1.9469395e-05 0.00019770186 -0.00032402664 6.791659e-05 -306.49916 0 1405800 -306.49916 -306.49916 -0.00015596069 -4.9561392e-05 -6.6788459e-05 -0.00035153221 -306.49916 0 1405839 -306.49916 -306.49916 4.7028637e-07 6.137676e-07 2.5668309e-07 5.4040841e-07 -306.49916 0 Loop time of 0.409519 on 1 procs for 442 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.498434636 -306.49916223 -306.49916223 Force two-norm initial, final = 0.215922 1.18206e-09 Force max component initial, final = 0.166051 7.26082e-10 Final line search alpha, max atom move = 1 7.26082e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34428 | 0.34428 | 0.34428 | 0.0 | 84.07 Neigh | 0.014448 | 0.014448 | 0.014448 | 0.0 | 3.53 Comm | 0.012297 | 0.012297 | 0.012297 | 0.0 | 3.00 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.10 Other | | 0.038 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405839 -306.47673 -306.47673 34.926863 -39.606687 -94.974687 239.36196 -306.47673 0 1405900 -306.47819 -306.47819 -2.3606484 -5.9201089 1.6232012 -2.7850375 -306.47819 0 1406000 -306.47821 -306.47821 -0.066944518 -0.023832307 -0.038832146 -0.1381691 -306.47821 0 1406100 -306.47821 -306.47821 0.11587619 -0.07903133 0.38649575 0.040164132 -306.47821 0 1406200 -306.47821 -306.47821 0.075309409 0.085594158 0.06601369 0.074320378 -306.47821 0 1406300 -306.47821 -306.47821 0.0039926966 0.0030183674 0.0040227357 0.0049369867 -306.47821 0 1406367 -306.47821 -306.47821 -1.3036854e-05 -2.2152525e-05 -2.0137888e-05 3.1798503e-06 -306.47821 0 Loop time of 0.498569 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 = -306.476726887 -306.478213463 -306.478213463 Force two-norm initial, final = 0.335789 9.87348e-08 Force max component initial, final = 0.283145 2.62092e-08 Final line search alpha, max atom move = 1 2.62092e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42041 | 0.42041 | 0.42041 | 0.0 | 84.32 Neigh | 0.016639 | 0.016639 | 0.016639 | 0.0 | 3.34 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 3.00 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.04596 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1406367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406367 -306.45049 -306.45049 65.130275 -10.540541 -106.62654 312.5579 -306.45049 0 1406400 -306.45253 -306.45253 -26.370351 -8.8021156 -38.680842 -31.628096 -306.45253 0 1406500 -306.45262 -306.45262 -0.64757474 -0.59945319 -0.0068638853 -1.3364072 -306.45262 0 1406600 -306.45262 -306.45262 -0.75983562 -0.99467321 -0.58717512 -0.69765853 -306.45262 0 1406700 -306.45262 -306.45262 -0.12600026 0.13479321 -0.30474417 -0.20804983 -306.45262 0 1406800 -306.45262 -306.45262 0.27336428 0.12873278 0.2335453 0.45781476 -306.45262 0 1406845 -306.45262 -306.45262 0.0021483632 0.0083553408 -0.011284998 0.0093747464 -306.45262 0 Loop time of 0.426606 on 1 procs for 478 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.450493345 -306.452622627 -306.452622627 Force two-norm initial, final = 0.421716 5.34798e-05 Force max component initial, final = 0.369763 1.33547e-05 Final line search alpha, max atom move = 1 1.33547e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36011 | 0.36011 | 0.36011 | 0.0 | 84.41 Neigh | 0.015819 | 0.015819 | 0.015819 | 0.0 | 3.71 Comm | 0.012547 | 0.012547 | 0.012547 | 0.0 | 2.94 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.10 Other | | 0.03758 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406845 -306.42318 -306.42318 105.14981 58.240464 -109.70969 366.91867 -306.42318 0 1406900 -306.42563 -306.42563 -3.7894344 -9.1337016 -1.237901 -0.99670043 -306.42563 0 1407000 -306.4257 -306.4257 -6.4174293 -7.9883892 -5.8316917 -5.4322071 -306.4257 0 1407100 -306.42571 -306.42571 -1.9934749 -3.498085 -1.0953643 -1.3869754 -306.42571 0 1407200 -306.42571 -306.42571 -0.20117413 -0.0064003995 0.085812862 -0.68293484 -306.42571 0 1407300 -306.42571 -306.42571 -0.02231117 -0.23051205 -0.063445913 0.22702446 -306.42571 0 1407400 -306.42571 -306.42571 0.0059398669 -0.012067439 0.040607629 -0.010720589 -306.42571 0 1407500 -306.42571 -306.42571 -0.079878546 -0.10278778 -0.071879737 -0.064968124 -306.42571 0 1407600 -306.42571 -306.42571 -0.0010159931 0.00079100635 -0.0059620304 0.0021230448 -306.42571 0 1407700 -306.42571 -306.42571 -0.00024865963 -0.0021827862 -0.0035020564 0.0049388638 -306.42571 0 Loop time of 0.814437 on 1 procs for 855 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 = -306.423178408 -306.425708995 -306.425708995 Force two-norm initial, final = 0.489085 8.31662e-06 Force max component initial, final = 0.434131 5.84232e-06 Final line search alpha, max atom move = 1 5.84232e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68298 | 0.68298 | 0.68298 | 0.0 | 83.86 Neigh | 0.035875 | 0.035875 | 0.035875 | 0.0 | 4.40 Comm | 0.023898 | 0.023898 | 0.023898 | 0.0 | 2.93 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.07067 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1407700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407700 -306.45171 -306.45171 -197.46749 -63.098606 -135.01471 -394.28916 -306.45171 0 1407800 -306.45377 -306.45377 0.35663955 0.51618587 -1.6800531 2.2337859 -306.45377 0 1407900 -306.4538 -306.4538 -0.066677087 -0.0060143027 -0.018771043 -0.17524592 -306.4538 0 1408000 -306.4538 -306.4538 -0.069498929 -0.13491909 -0.010961499 -0.062616194 -306.4538 0 1408100 -306.4538 -306.4538 0.0034315192 0.003971077 0.0027702537 0.0035532268 -306.4538 0 1408200 -306.4538 -306.4538 2.0578932e-06 3.1577114e-06 1.5012501e-06 1.5147181e-06 -306.4538 0 1408300 -306.4538 -306.4538 -3.6567109e-08 8.2759878e-09 -3.2305811e-08 -8.5671503e-08 -306.4538 0 1408372 -306.4538 -306.4538 -3.0191741e-08 -3.4522103e-08 -4.3057874e-08 -1.2995248e-08 -306.4538 0 Loop time of 0.65574 on 1 procs for 672 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 = -306.451709542 -306.453800023 -306.453800023 Force two-norm initial, final = 0.516866 7.05391e-11 Force max component initial, final = 0.466603 5.09409e-11 Final line search alpha, max atom move = 1 5.09409e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55911 | 0.55911 | 0.55911 | 0.0 | 85.26 Neigh | 0.013095 | 0.013095 | 0.013095 | 0.0 | 2.00 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 2.72 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.10 Other | | 0.06494 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1408372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408372 -306.42277 -306.42277 147.93958 138.41131 -103.11048 408.51791 -306.42277 0 1408400 -306.42518 -306.42518 3.7446453 11.394269 -4.4324481 4.2721154 -306.42518 0 1408500 -306.42536 -306.42536 0.063311175 1.1015078 -0.48352176 -0.42805249 -306.42536 0 1408600 -306.42536 -306.42536 0.90064117 0.83095037 0.95969225 0.9112809 -306.42536 0 1408700 -306.42536 -306.42536 0.081466228 0.23683824 -0.05640991 0.063970353 -306.42536 0 1408800 -306.42536 -306.42536 -0.00010132926 3.0617105e-05 8.3574352e-05 -0.00041817924 -306.42536 0 1408900 -306.42536 -306.42536 -1.8890164e-05 -2.4864021e-05 -2.2049647e-05 -9.7568238e-06 -306.42536 0 1409000 -306.42536 -306.42536 -8.0695817e-05 -9.589441e-05 -0.00011577178 -3.0421263e-05 -306.42536 0 1409100 -306.42536 -306.42536 1.0512856e-06 9.1215788e-07 1.2068516e-06 1.0348472e-06 -306.42536 0 1409181 -306.42536 -306.42536 -3.5079123e-09 -1.8946343e-08 -4.3280254e-09 1.2750632e-08 -306.42536 0 Loop time of 0.761331 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 = -306.422765336 -306.425359159 -306.425359159 Force two-norm initial, final = 0.551293 3.75468e-11 Force max component initial, final = 0.483292 2.24168e-11 Final line search alpha, max atom move = 1 2.24168e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64243 | 0.64243 | 0.64243 | 0.0 | 84.38 Neigh | 0.025364 | 0.025364 | 0.025364 | 0.0 | 3.33 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 2.98 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.11 Other | | 0.06993 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1409181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409181 -306.39682 -306.39682 176.73536 200.92597 -87.687888 416.96801 -306.39682 0 1409200 -306.39892 -306.39892 -6.0488222 -15.342284 3.5867303 -6.390913 -306.39892 0 1409300 -306.39927 -306.39927 0.63390229 -0.99270345 -0.58158095 3.4759913 -306.39927 0 1409400 -306.39928 -306.39928 -0.75358277 -0.50250275 -1.5606315 -0.19761406 -306.39928 0 1409500 -306.39928 -306.39928 -0.57253997 -0.28268964 -0.16667731 -1.268253 -306.39928 0 1409600 -306.39928 -306.39928 -0.035858961 -0.059608729 -0.086643935 0.038675782 -306.39928 0 1409700 -306.39928 -306.39928 -0.008947602 -0.0075657465 -0.00091945262 -0.018357607 -306.39928 0 1409800 -306.39928 -306.39928 -0.01403019 -0.0013115764 -0.030735694 -0.010043298 -306.39928 0 1409900 -306.39928 -306.39928 -0.010567186 -0.0076634334 -0.0094013032 -0.014636821 -306.39928 0 1410000 -306.39928 -306.39928 -6.0072643e-07 -1.5462875e-05 9.6939189e-06 3.9667764e-06 -306.39928 0 1410100 -306.39928 -306.39928 8.74026e-08 6.3919166e-08 5.3716529e-08 1.4457211e-07 -306.39928 0 1410181 -306.39928 -306.39928 -1.8253839e-08 -2.1807843e-08 -1.0596465e-08 -2.2357208e-08 -306.39928 0 Loop time of 0.930785 on 1 procs for 1000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.396819106 -306.399277285 -306.399277285 Force two-norm initial, final = 0.580222 4.41317e-11 Force max component initial, final = 0.493403 2.64529e-11 Final line search alpha, max atom move = 1 2.64529e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79568 | 0.79568 | 0.79568 | 0.0 | 85.48 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 2.27 Comm | 0.026639 | 0.026639 | 0.026639 | 0.0 | 2.86 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.10 Other | | 0.08621 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1410181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410181 -306.37496 -306.37496 201.25892 254.48557 -66.557336 415.84854 -306.37496 0 1410200 -306.37683 -306.37683 -10.77798 -22.277068 -33.154091 23.097219 -306.37683 0 1410300 -306.37712 -306.37712 -0.64573516 -1.4614328 -11.742951 11.267178 -306.37712 0 1410400 -306.37713 -306.37713 -0.095086847 -0.38685112 -0.74500359 0.84659417 -306.37713 0 1410500 -306.37713 -306.37713 -0.029217421 -0.043913437 -0.015518879 -0.028219948 -306.37713 0 1410600 -306.37713 -306.37713 0.0012346446 -0.010260663 0.018663898 -0.0046993013 -306.37713 0 1410700 -306.37713 -306.37713 -5.3617809e-06 -0.00069554435 0.00034368186 0.00033577714 -306.37713 0 1410800 -306.37713 -306.37713 -2.1701042e-07 -1.2065259e-07 -8.6570092e-07 3.3532225e-07 -306.37713 0 1410839 -306.37713 -306.37713 -5.0143342e-09 -6.7592167e-08 -2.6610972e-08 7.9160136e-08 -306.37713 0 Loop time of 0.654476 on 1 procs for 658 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 = -306.374957017 -306.377131635 -306.377131635 Force two-norm initial, final = 0.600075 3.29106e-10 Force max component initial, final = 0.492212 9.36926e-11 Final line search alpha, max atom move = 1 9.36926e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54471 | 0.54471 | 0.54471 | 0.0 | 83.23 Neigh | 0.035356 | 0.035356 | 0.035356 | 0.0 | 5.40 Comm | 0.018644 | 0.018644 | 0.018644 | 0.0 | 2.85 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05497 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410839 -306.35789 -306.35789 211.84029 276.2037 -46.464572 405.78174 -306.35789 0 1410900 -306.3596 -306.3596 2.7015735 5.9476377 -2.0745455 4.2316284 -306.3596 0 1411000 -306.35968 -306.35968 3.6065494 2.7238479 4.6758126 3.4199878 -306.35968 0 1411100 -306.35968 -306.35968 2.3708105 1.3424917 2.2221789 3.547761 -306.35968 0 1411200 -306.35968 -306.35968 -0.73440338 -0.64485657 -0.82544848 -0.73290508 -306.35968 0 1411300 -306.35968 -306.35968 -0.045763486 -0.04155125 -0.039335478 -0.056403729 -306.35968 0 1411301 -306.35968 -306.35968 0.0051455666 0.010147943 0.0084560091 -0.0031672527 -306.35968 0 Loop time of 0.466818 on 1 procs for 462 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.357888042 -306.359679519 -306.359679519 Force two-norm initial, final = 0.596247 3.28143e-05 Force max component initial, final = 0.480445 1.20159e-05 Final line search alpha, max atom move = 1 1.20159e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38448 | 0.38448 | 0.38448 | 0.0 | 82.36 Neigh | 0.026619 | 0.026619 | 0.026619 | 0.0 | 5.70 Comm | 0.013989 | 0.013989 | 0.013989 | 0.0 | 3.00 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.10 Other | | 0.04118 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1411301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411301 -306.34564 -306.34564 200.22521 251.61476 -25.822592 374.88346 -306.34564 0 1411400 -306.34692 -306.34692 -1.8015563 -4.942764 -8.1275501 7.6656452 -306.34692 0 1411500 -306.34694 -306.34694 -0.89909972 -1.2329164 -0.48253056 -0.98185223 -306.34694 0 1411600 -306.34694 -306.34694 -0.19319736 -0.65447326 -0.27416643 0.3490476 -306.34694 0 1411700 -306.34694 -306.34694 0.0047313011 -0.063196309 0.036425242 0.04096497 -306.34694 0 1411800 -306.34694 -306.34694 0.042339054 0.06074643 0.033121175 0.033149558 -306.34694 0 1411807 -306.34694 -306.34694 -0.0036222394 -0.029475566 0.025026347 -0.0064174991 -306.34694 0 Loop time of 0.519881 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.345639301 -306.346939848 -306.346939848 Force two-norm initial, final = 0.543609 4.67437e-05 Force max component initial, final = 0.444009 3.49137e-05 Final line search alpha, max atom move = 1 3.49137e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4223 | 0.4223 | 0.4223 | 0.0 | 81.23 Neigh | 0.035941 | 0.035941 | 0.035941 | 0.0 | 6.91 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 3.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.10 Other | | 0.04498 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1411807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411807 -306.33752 -306.33752 160.77605 176.44282 -4.3484568 310.23378 -306.33752 0 1411900 -306.33825 -306.33825 -2.058366 -2.9252429 -1.3122314 -1.9376237 -306.33825 0 1412000 -306.33826 -306.33826 -0.16015072 -0.36214772 0.26192177 -0.3802262 -306.33826 0 1412100 -306.33826 -306.33826 0.011788536 -0.0175689 0.017701379 0.035233128 -306.33826 0 1412200 -306.33826 -306.33826 0.17483754 0.15167753 0.19087674 0.18195835 -306.33826 0 1412250 -306.33826 -306.33826 0.00073316335 0.00087953966 0.0008448093 0.0004751411 -306.33826 0 Loop time of 0.447669 on 1 procs for 443 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 = -306.337519512 -306.338259184 -306.338259184 Force two-norm initial, final = 0.427221 2.19855e-06 Force max component initial, final = 0.367555 1.04218e-06 Final line search alpha, max atom move = 1 1.04218e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36322 | 0.36322 | 0.36322 | 0.0 | 81.14 Neigh | 0.02073 | 0.02073 | 0.02073 | 0.0 | 4.63 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 2.94 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.05006 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1412250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412250 -306.33231 -306.33231 102.96698 67.943687 17.050375 223.90689 -306.33231 0 1412300 -306.33257 -306.33257 -3.4883089 -9.451688 -9.6045861 8.5913474 -306.33257 0 1412400 -306.3326 -306.3326 -0.14815259 -0.196329 -0.18330502 -0.064823741 -306.3326 0 1412500 -306.3326 -306.3326 0.00097305811 0.060912287 -0.045410127 -0.012582985 -306.3326 0 1412600 -306.3326 -306.3326 -0.14840784 -0.16192608 -0.096945519 -0.18635191 -306.3326 0 1412700 -306.3326 -306.3326 0.004719084 -0.0025277925 0.03951225 -0.022827206 -306.3326 0 1412800 -306.3326 -306.3326 -1.1354919e-05 -0.00036590973 0.0001701448 0.00016170017 -306.3326 0 1412894 -306.3326 -306.3326 -3.8373845e-06 -2.1544082e-05 2.2333117e-05 -1.2301189e-05 -306.3326 0 Loop time of 0.596103 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.332306083 -306.332600332 -306.332600332 Force two-norm initial, final = 0.279668 4.12081e-08 Force max component initial, final = 0.265346 2.64728e-08 Final line search alpha, max atom move = 1 2.64728e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50717 | 0.50717 | 0.50717 | 0.0 | 85.08 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 3.25 Comm | 0.017002 | 0.017002 | 0.017002 | 0.0 | 2.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.05186 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1412894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412894 -306.32912 -306.32912 43.043081 -45.291534 38.887611 135.53317 -306.32912 0 1412900 -306.32917 -306.32917 -32.828752 -47.671527 -40.571332 -10.243398 -306.32917 0 1413000 -306.32922 -306.32922 -0.35645974 -0.03584996 -1.1351275 0.10159825 -306.32922 0 1413100 -306.32923 -306.32923 0.011588311 -0.0051386016 -0.12881129 0.16871482 -306.32923 0 1413200 -306.32923 -306.32923 -5.0334289e-05 -0.0028858059 -0.0002923668 0.0030271699 -306.32923 0 1413300 -306.32923 -306.32923 -4.7082031e-06 -2.1443034e-05 2.0370082e-05 -1.3051657e-05 -306.32923 0 1413400 -306.32923 -306.32923 -7.2690018e-10 2.4469886e-10 -6.2332323e-11 -2.3630671e-09 -306.32923 0 1413500 -306.32923 -306.32923 -2.3055066e-09 -1.011478e-08 -1.3562315e-09 4.5544919e-09 -306.32923 0 1413564 -306.32923 -306.32923 -2.2255785e-09 -6.3516567e-10 -2.3633832e-09 -3.6781866e-09 -306.32923 0 Loop time of 0.648118 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329121723 -306.329225996 -306.329225996 Force two-norm initial, final = 0.177158 6.28671e-12 Force max component initial, final = 0.160643 4.3592e-12 Final line search alpha, max atom move = 1 4.3592e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55981 | 0.55981 | 0.55981 | 0.0 | 86.38 Neigh | 0.011161 | 0.011161 | 0.011161 | 0.0 | 1.72 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.75 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.11 Other | | 0.05849 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1413564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413564 -306.32791 -306.32791 -10.72307 -141.8658 60.867785 48.828808 -306.32791 0 1413600 -306.32808 -306.32808 2.8101452 1.9057792 0.58448404 5.9401722 -306.32808 0 1413700 -306.32808 -306.32808 0.35485178 0.5201756 -0.25614905 0.80052878 -306.32808 0 1413800 -306.32808 -306.32808 0.54222787 0.22588003 1.6112942 -0.21049062 -306.32808 0 1413900 -306.32808 -306.32808 0.27855326 0.37015493 0.021924318 0.44358054 -306.32808 0 1413974 -306.32808 -306.32808 -0.0010651477 0.0029669878 -0.0085267587 0.0023643277 -306.32808 0 Loop time of 0.390782 on 1 procs for 410 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.327911557 -306.328079819 -306.328079819 Force two-norm initial, final = 0.197668 1.46233e-05 Force max component initial, final = 0.16816 1.01057e-05 Final line search alpha, max atom move = 1 1.01057e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33941 | 0.33941 | 0.33941 | 0.0 | 86.85 Neigh | 0.0043743 | 0.0043743 | 0.0043743 | 0.0 | 1.12 Comm | 0.010726 | 0.010726 | 0.010726 | 0.0 | 2.74 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.11 Other | | 0.03578 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413974 -306.32939 -306.32939 -53.477968 -205.62098 80.899394 -35.712319 -306.32939 0 1414000 -306.32981 -306.32981 -5.7321175 -9.4271208 -1.9732483 -5.7959833 -306.32981 0 1414100 -306.32982 -306.32982 -0.43853662 -2.8430634 0.67856624 0.84888729 -306.32982 0 1414200 -306.32983 -306.32983 1.2652638 0.61224975 1.4917292 1.6918125 -306.32983 0 1414300 -306.32983 -306.32983 -0.24998142 -0.73953572 -0.55950031 0.54909178 -306.32983 0 1414400 -306.32983 -306.32983 -0.013901303 0.055042678 -0.06014533 -0.036601256 -306.32983 0 1414500 -306.32983 -306.32983 -0.00021315021 -0.00018676501 -0.00016564929 -0.00028703633 -306.32983 0 1414600 -306.32983 -306.32983 1.9009598e-06 -1.5545911e-05 3.1905361e-05 -1.0656571e-05 -306.32983 0 1414700 -306.32983 -306.32983 -4.7807873e-07 -4.7767828e-07 -5.546733e-07 -4.0188462e-07 -306.32983 0 1414800 -306.32983 -306.32983 -7.6466246e-09 1.259648e-08 -1.9837757e-08 -1.5698596e-08 -306.32983 0 1414822 -306.32983 -306.32983 -2.4004289e-09 2.3660616e-09 -1.1938705e-08 2.3713572e-09 -306.32983 0 Loop time of 0.779553 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329385022 -306.329826464 -306.329826464 Force two-norm initial, final = 0.275044 1.49729e-11 Force max component initial, final = 0.243724 1.41468e-11 Final line search alpha, max atom move = 1 1.41468e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68004 | 0.68004 | 0.68004 | 0.0 | 87.23 Neigh | 0.0061798 | 0.0061798 | 0.0061798 | 0.0 | 0.79 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 2.84 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.10 Other | | 0.07021 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 15 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414822 -306.33479 -306.33479 -84.601443 -230.73602 95.451881 -118.52019 -306.33479 0 1414900 -306.33566 -306.33566 1.325248 7.5322942 3.0547075 -6.6112576 -306.33566 0 1415000 -306.33567 -306.33567 0.33119062 -0.34259484 0.63516946 0.70099725 -306.33567 0 1415100 -306.33567 -306.33567 0.59084322 0.80229224 0.33748548 0.63275195 -306.33567 0 1415200 -306.33567 -306.33567 -0.1089239 -0.12289646 -0.13091149 -0.072963752 -306.33567 0 1415300 -306.33567 -306.33567 0.0050117113 0.0049154822 0.005207619 0.0049120327 -306.33567 0 1415400 -306.33567 -306.33567 -6.0092004e-05 -7.4045651e-05 -4.4011681e-05 -6.2218679e-05 -306.33567 0 1415500 -306.33567 -306.33567 -2.051899e-06 -2.4344719e-06 -1.3660091e-06 -2.3552159e-06 -306.33567 0 Loop time of 0.636708 on 1 procs for 678 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.334793425 -306.335668113 -306.335668113 Force two-norm initial, final = 0.341038 4.33192e-09 Force max component initial, final = 0.273463 2.88567e-09 Final line search alpha, max atom move = 1 2.88567e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54908 | 0.54908 | 0.54908 | 0.0 | 86.24 Neigh | 0.011326 | 0.011326 | 0.011326 | 0.0 | 1.78 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 2.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.05774 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1415500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415500 -306.34539 -306.34539 -103.23782 -219.88299 107.31456 -197.14501 -306.34539 0 1415600 -306.34676 -306.34676 -0.79787918 -4.7029388 4.5635602 -2.2542589 -306.34676 0 1415700 -306.3468 -306.3468 -1.5110726 -1.6098061 -2.0269322 -0.89647951 -306.3468 0 1415800 -306.3468 -306.3468 0.19440734 0.35965703 0.008406428 0.21515856 -306.3468 0 1415900 -306.3468 -306.3468 -0.00028308174 0.0036893187 -0.02621296 0.021674396 -306.3468 0 1416000 -306.3468 -306.3468 -0.00029384264 -0.00034652153 -0.00025110285 -0.00028390353 -306.3468 0 1416100 -306.3468 -306.3468 -3.2100534e-09 -6.6910023e-08 9.1547098e-08 -3.4267235e-08 -306.3468 0 1416200 -306.3468 -306.3468 4.5280203e-08 3.0999643e-08 6.7457132e-08 3.7383834e-08 -306.3468 0 1416230 -306.3468 -306.3468 5.8563628e-10 1.8580757e-09 -2.5824299e-10 1.570761e-10 -306.3468 0 Loop time of 0.676685 on 1 procs for 730 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 = -306.345394007 -306.346799807 -306.346799807 Force two-norm initial, final = 0.389088 5.9261e-12 Force max component initial, final = 0.260552 2.20186e-12 Final line search alpha, max atom move = 1 2.20186e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58364 | 0.58364 | 0.58364 | 0.0 | 86.25 Neigh | 0.010504 | 0.010504 | 0.010504 | 0.0 | 1.55 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 2.93 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.06187 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1416230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416230 -306.3617 -306.3617 -109.1994 -179.65257 118.04474 -265.99038 -306.3617 0 1416300 -306.36359 -306.36359 3.5277772 15.884014 -11.957937 6.6572546 -306.36359 0 1416400 -306.36364 -306.36364 1.0827037 1.7172279 0.67624145 0.85464168 -306.36364 0 1416500 -306.36364 -306.36364 0.9204269 1.8828616 0.30682341 0.57159565 -306.36364 0 1416600 -306.36364 -306.36364 -0.00023514398 -0.14391495 -0.07950996 0.22271947 -306.36364 0 1416700 -306.36364 -306.36364 -0.13732759 -0.081665553 -0.18556009 -0.14475713 -306.36364 0 1416800 -306.36364 -306.36364 -0.019100822 0.0050165962 -0.072069166 0.0097501032 -306.36364 0 1416886 -306.36364 -306.36364 -0.0070530882 -0.00094596929 -0.0079517854 -0.01226151 -306.36364 0 Loop time of 0.613634 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.361703428 -306.363641452 -306.363641452 Force two-norm initial, final = 0.424143 2.13679e-05 Force max component initial, final = 0.315113 1.45274e-05 Final line search alpha, max atom move = 1 1.45274e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51766 | 0.51766 | 0.51766 | 0.0 | 84.36 Neigh | 0.022726 | 0.022726 | 0.022726 | 0.0 | 3.70 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 2.94 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.10 Other | | 0.05447 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416886 -306.38353 -306.38353 -102.6344 -112.68349 121.65801 -316.87771 -306.38353 0 1416900 -306.38526 -306.38526 43.019757 34.347134 58.921118 35.791019 -306.38526 0 1417000 -306.38584 -306.38584 -1.1385538 -0.69719712 -1.6843052 -1.034159 -306.38584 0 1417100 -306.38584 -306.38584 -0.079640052 0.15719748 -0.47605794 0.079940309 -306.38584 0 1417200 -306.38584 -306.38584 0.28633925 0.3149001 0.24947415 0.2946435 -306.38584 0 1417300 -306.38584 -306.38584 0.025140198 0.034384797 0.024683942 0.016351855 -306.38584 0 1417400 -306.38584 -306.38584 -0.00016663106 0.00026682169 -0.00048089049 -0.00028582439 -306.38584 0 1417500 -306.38584 -306.38584 5.3397338e-07 -1.9772284e-06 -1.2789153e-06 4.8580639e-06 -306.38584 0 1417596 -306.38584 -306.38584 5.349732e-09 4.7577315e-08 -8.5189062e-09 -2.3009213e-08 -306.38584 0 Loop time of 0.680981 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 = -306.383529055 -306.385843224 -306.385843224 Force two-norm initial, final = 0.443285 1.60401e-10 Force max component initial, final = 0.375296 5.63386e-11 Final line search alpha, max atom move = 1 5.63386e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57344 | 0.57344 | 0.57344 | 0.0 | 84.21 Neigh | 0.025174 | 0.025174 | 0.025174 | 0.0 | 3.70 Comm | 0.020204 | 0.020204 | 0.020204 | 0.0 | 2.97 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.10 Other | | 0.06136 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1417596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417596 -306.40984 -306.40984 -88.491636 -38.400955 114.52021 -341.59417 -306.40984 0 1417600 -306.41035 -306.41035 -470.38326 -472.65844 -693.83743 -244.6539 -306.41035 0 1417700 -306.4122 -306.4122 4.4955897 10.324504 -1.7549668 4.9172318 -306.4122 0 1417800 -306.4122 -306.4122 -0.7907324 -1.0409085 -1.2922985 -0.038990192 -306.4122 0 1417900 -306.4122 -306.4122 -2.156226 -2.5643832 -1.2655175 -2.6387775 -306.4122 0 1418000 -306.4122 -306.4122 -0.16002991 -0.2237426 -0.14630341 -0.11004372 -306.4122 0 1418100 -306.4122 -306.4122 -0.039503968 -0.043492463 -0.042843178 -0.032176263 -306.4122 0 1418200 -306.4122 -306.4122 -0.0047897723 -0.00047396424 0.013620571 -0.027515924 -306.4122 0 1418300 -306.4122 -306.4122 6.8662488e-05 0.00060532664 -0.001182289 0.00078294983 -306.4122 0 1418400 -306.4122 -306.4122 -1.0469247e-06 -2.5443993e-05 6.2110051e-05 -3.9806833e-05 -306.4122 0 1418500 -306.4122 -306.4122 -3.2381272e-09 -3.4516069e-09 4.7858623e-09 -1.1048637e-08 -306.4122 0 1418522 -306.4122 -306.4122 -7.9178581e-08 -4.0812324e-08 -1.3010269e-07 -6.6620726e-08 -306.4122 0 Loop time of 0.925228 on 1 procs for 926 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 = -306.409842028 -306.412204857 -306.412204857 Force two-norm initial, final = 0.447379 1.80302e-10 Force max component initial, final = 0.404454 1.53957e-10 Final line search alpha, max atom move = 1 1.53957e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79742 | 0.79742 | 0.79742 | 0.0 | 86.19 Neigh | 0.021964 | 0.021964 | 0.021964 | 0.0 | 2.37 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 2.75 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.10 Other | | 0.07937 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1418522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418522 -306.4381 -306.4381 -75.266159 10.346628 96.721936 -332.86704 -306.4381 0 1418600 -306.44001 -306.44001 -2.8555448 -6.9897832 1.8205987 -3.39745 -306.44001 0 1418700 -306.44008 -306.44008 -2.4590551 -2.6219937 -0.97682642 -3.7783451 -306.44008 0 1418800 -306.44008 -306.44008 0.15191142 0.42440303 0.02472371 0.0066075305 -306.44008 0 1418900 -306.44008 -306.44008 0.12877202 0.11663923 0.14465769 0.12501913 -306.44008 0 1419000 -306.44008 -306.44008 0.00061711284 0.00059358863 -0.0029523512 0.0042101011 -306.44008 0 1419100 -306.44008 -306.44008 0.00058051969 0.0013302799 -0.00020848625 0.00061976548 -306.44008 0 1419200 -306.44008 -306.44008 5.9306054e-07 -2.9498923e-07 8.8255787e-07 1.191613e-06 -306.44008 0 1419300 -306.44008 -306.44008 -6.2424478e-08 1.6076878e-07 -1.5153942e-07 -1.9650279e-07 -306.44008 0 1419400 -306.44008 -306.44008 1.2747213e-09 2.783809e-09 2.3565125e-09 -1.3161576e-09 -306.44008 0 1419412 -306.44008 -306.44008 1.3412775e-09 -5.0891641e-09 -2.4812834e-09 1.159428e-08 -306.44008 0 Loop time of 0.854079 on 1 procs for 890 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.438101964 -306.440081556 -306.440081556 Force two-norm initial, final = 0.425648 1.56874e-11 Force max component initial, final = 0.394013 1.37287e-11 Final line search alpha, max atom move = 1 1.37287e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72286 | 0.72286 | 0.72286 | 0.0 | 84.64 Neigh | 0.027723 | 0.027723 | 0.027723 | 0.0 | 3.25 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 2.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.10 Other | | 0.07708 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1419412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419412 -306.464 -306.464 -59.785995 30.836736 71.530016 -281.72474 -306.464 0 1419500 -306.46517 -306.46517 -3.8601769 -4.7879754 -2.2540043 -4.538551 -306.46517 0 1419600 -306.46521 -306.46521 -0.37517809 -0.82113152 -0.15139536 -0.1530074 -306.46521 0 1419700 -306.46521 -306.46521 -0.11632497 -0.31657037 -0.22486594 0.19246141 -306.46521 0 1419800 -306.46521 -306.46521 -0.60361142 -0.63393582 -0.48114576 -0.69575266 -306.46521 0 1419900 -306.46521 -306.46521 -0.0015860416 0.042777912 -0.030607406 -0.01692863 -306.46521 0 1420000 -306.46521 -306.46521 0.00025186129 0.00021023716 0.00026277711 0.00028256961 -306.46521 0 1420100 -306.46521 -306.46521 1.6417862e-07 1.234544e-07 6.264311e-08 3.0643834e-07 -306.46521 0 1420200 -306.46521 -306.46521 -6.5973939e-09 4.5320785e-08 -9.9152944e-08 3.4039977e-08 -306.46521 0 1420228 -306.46521 -306.46521 -2.398747e-08 -3.5817346e-08 -1.7121653e-08 -1.902341e-08 -306.46521 0 Loop time of 0.872363 on 1 procs for 816 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.463996097 -306.465207779 -306.465207779 Force two-norm initial, final = 0.356191 5.35787e-11 Force max component initial, final = 0.333396 4.23735e-11 Final line search alpha, max atom move = 1 4.23735e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7333 | 0.7333 | 0.7333 | 0.0 | 84.06 Neigh | 0.03446 | 0.03446 | 0.03446 | 0.0 | 3.95 Comm | 0.024358 | 0.024358 | 0.024358 | 0.0 | 2.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.07924 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1420228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420228 -306.48252 -306.48252 -35.938491 36.779089 43.027859 -187.62242 -306.48252 0 1420300 -306.48292 -306.48292 -0.98564197 -0.60925277 -0.68514829 -1.6625248 -306.48292 0 1420400 -306.48293 -306.48293 -2.1299538 -0.3666222 -2.8115278 -3.2117114 -306.48293 0 1420500 -306.48293 -306.48293 -3.2457043 -2.6476979 -2.9764587 -4.1129565 -306.48293 0 1420600 -306.48293 -306.48293 -0.18468729 -0.0043133591 -0.55076329 0.0010147673 -306.48293 0 1420700 -306.48293 -306.48293 -0.10891136 -0.1163306 -0.13433457 -0.076068896 -306.48293 0 1420800 -306.48293 -306.48293 0.00020883652 0.00037571645 0.00021933329 3.1459824e-05 -306.48293 0 1420900 -306.48293 -306.48293 -0.00024312233 -0.00016305401 -0.00071466509 0.00014835211 -306.48293 0 1421000 -306.48293 -306.48293 7.6779896e-08 -8.2884867e-07 -3.1244407e-07 1.3716324e-06 -306.48293 0 1421100 -306.48293 -306.48293 -2.4080159e-08 -1.4769635e-08 -3.5360092e-08 -2.2110751e-08 -306.48293 0 1421169 -306.48293 -306.48293 -5.2995264e-09 -5.7020258e-09 -6.6304078e-09 -3.5661454e-09 -306.48293 0 Loop time of 0.870454 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.48252416 -306.482932037 -306.482932037 Force two-norm initial, final = 0.236103 1.22818e-11 Force max component initial, final = 0.221994 7.84349e-12 Final line search alpha, max atom move = 1 7.84349e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74636 | 0.74636 | 0.74636 | 0.0 | 85.74 Neigh | 0.020942 | 0.020942 | 0.020942 | 0.0 | 2.41 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.82 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07759 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1421169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421169 -306.48989 -306.48989 -7.3609374 29.814884 14.045292 -65.942988 -306.48989 0 1421200 -306.48993 -306.48993 -0.84957509 -0.6163058 -2.1012777 0.16885826 -306.48993 0 1421300 -306.48994 -306.48994 -0.59894326 -0.5374603 -0.63403482 -0.62533467 -306.48994 0 1421400 -306.48994 -306.48994 0.059481094 0.047547228 0.15473311 -0.023837053 -306.48994 0 1421490 -306.48994 -306.48994 0.0077211935 0.0081094222 0.0072789571 0.0077752012 -306.48994 0 Loop time of 0.309666 on 1 procs for 321 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.489887916 -306.489939407 -306.489939407 Force two-norm initial, final = 0.0897052 1.75916e-05 Force max component initial, final = 0.0780154 9.59335e-06 Final line search alpha, max atom move = 1 9.59335e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26367 | 0.26367 | 0.26367 | 0.0 | 85.15 Neigh | 0.0082028 | 0.0082028 | 0.0082028 | 0.0 | 2.65 Comm | 0.0092163 | 0.0092163 | 0.0092163 | 0.0 | 2.98 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.10 Other | | 0.02819 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421490 -306.48506 -306.48506 20.358137 13.776123 -13.53631 60.834599 -306.48506 0 1421500 -306.48535 -306.48535 -86.743732 -121.56755 -87.263443 -51.400199 -306.48535 0 1421600 -306.48541 -306.48541 -0.21154347 -0.26279937 -0.23568746 -0.13614359 -306.48541 0 1421700 -306.48541 -306.48541 -0.25463645 0.10580375 -0.17469942 -0.69501367 -306.48541 0 1421800 -306.48541 -306.48541 -0.23637727 -0.25183376 -0.27065281 -0.18664524 -306.48541 0 1421900 -306.48541 -306.48541 -0.15089063 -0.62380219 0.57093748 -0.39980717 -306.48541 0 1422000 -306.48541 -306.48541 -0.0019358701 0.0024362154 -0.0039389873 -0.0043048383 -306.48541 0 1422100 -306.48541 -306.48541 -0.0015638973 -0.0018100445 -0.0020586953 -0.00082295208 -306.48541 0 1422200 -306.48541 -306.48541 -2.562948e-05 1.3192487e-05 -0.00036675502 0.0002766741 -306.48541 0 1422300 -306.48541 -306.48541 4.0848171e-07 -1.2303313e-07 1.1437116e-06 2.0476665e-07 -306.48541 0 1422400 -306.48541 -306.48541 1.5123678e-08 1.7873554e-08 1.3804498e-08 1.3692982e-08 -306.48541 0 1422421 -306.48541 -306.48541 2.1768089e-09 4.3033028e-08 -6.0676252e-08 2.4173651e-08 -306.48541 0 Loop time of 0.864868 on 1 procs for 931 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.485062635 -306.485408146 -306.485408146 Force two-norm initial, final = 0.101262 9.40405e-11 Force max component initial, final = 0.0719707 7.17891e-11 Final line search alpha, max atom move = 1 7.17891e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75085 | 0.75085 | 0.75085 | 0.0 | 86.82 Neigh | 0.008285 | 0.008285 | 0.008285 | 0.0 | 0.96 Comm | 0.025036 | 0.025036 | 0.025036 | 0.0 | 2.89 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.10 Other | | 0.07962 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1422421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422421 -306.46992 -306.46992 41.971704 -5.2867895 -39.4216 170.6235 -306.46992 0 1422500 -306.47099 -306.47099 -2.2203431 -2.5375066 -2.4705795 -1.6529432 -306.47099 0 1422600 -306.471 -306.471 -0.1005893 0.39921528 -0.30328045 -0.39770272 -306.471 0 1422700 -306.471 -306.471 -0.11880517 -0.06123817 -0.082946842 -0.21223049 -306.471 0 1422800 -306.471 -306.471 3.2686008e-05 -0.0060519662 -0.0014509647 0.007600989 -306.471 0 1422900 -306.471 -306.471 -0.00062875431 0.00025284354 -0.0015982538 -0.00054085265 -306.471 0 1423000 -306.471 -306.471 -7.4420265e-06 -1.044977e-05 -3.487045e-06 -8.3892647e-06 -306.471 0 1423100 -306.471 -306.471 -4.1842949e-09 -1.7746717e-07 1.0372684e-07 6.1187445e-08 -306.471 0 1423200 -306.471 -306.471 1.309239e-08 -1.0500009e-08 4.8184301e-08 1.5928784e-09 -306.471 0 1423278 -306.471 -306.471 -3.2704217e-09 -3.3413299e-09 -1.813927e-09 -4.6560084e-09 -306.471 0 Loop time of 0.848681 on 1 procs for 857 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 = -306.469919869 -306.471000384 -306.471000384 Force two-norm initial, final = 0.236382 7.30161e-12 Force max component initial, final = 0.201869 5.50793e-12 Final line search alpha, max atom move = 1 5.50793e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72133 | 0.72133 | 0.72133 | 0.0 | 84.99 Neigh | 0.015653 | 0.015653 | 0.015653 | 0.0 | 1.84 Comm | 0.023396 | 0.023396 | 0.023396 | 0.0 | 2.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.10 Other | | 0.08729 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423278 -306.44804 -306.44804 55.605762 -20.4555 -63.278069 250.55086 -306.44804 0 1423300 -306.44972 -306.44972 0.46804279 12.289478 -15.386071 4.500722 -306.44972 0 1423400 -306.44989 -306.44989 -9.2678041 -8.3617057 -11.440063 -8.0016438 -306.44989 0 1423500 -306.44989 -306.44989 -0.6745209 -0.20729829 -1.4590617 -0.35720269 -306.44989 0 1423600 -306.44989 -306.44989 -0.28795344 -0.79256576 0.039007341 -0.1103019 -306.44989 0 1423700 -306.44989 -306.44989 0.011997429 0.13431183 -0.03600223 -0.062317316 -306.44989 0 1423800 -306.44989 -306.44989 -0.0064946947 -0.0011348103 -0.0090251914 -0.0093240825 -306.44989 0 1423900 -306.44989 -306.44989 -2.9349152e-05 -2.1892661e-05 -0.00015004676 8.3891961e-05 -306.44989 0 1424000 -306.44989 -306.44989 1.1890033e-07 3.2697493e-07 -1.1117245e-07 1.4089852e-07 -306.44989 0 1424100 -306.44989 -306.44989 1.3343653e-09 3.3446044e-09 2.3078195e-09 -1.6493278e-09 -306.44989 0 1424182 -306.44989 -306.44989 1.1360906e-08 2.3633126e-08 7.5413223e-09 2.9082691e-09 -306.44989 0 Loop time of 0.837757 on 1 procs for 904 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.448039685 -306.449892819 -306.449892819 Force two-norm initial, final = 0.340465 2.9654e-11 Force max component initial, final = 0.296465 2.79704e-11 Final line search alpha, max atom move = 1 2.79704e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71213 | 0.71213 | 0.71213 | 0.0 | 85.00 Neigh | 0.025284 | 0.025284 | 0.025284 | 0.0 | 3.02 Comm | 0.024329 | 0.024329 | 0.024329 | 0.0 | 2.90 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.11 Other | | 0.07496 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424182 -306.42323 -306.42323 66.842918 -18.139025 -83.175864 301.84364 -306.42323 0 1424200 -306.42534 -306.42534 -13.407631 -13.238591 -14.090139 -12.894162 -306.42534 0 1424300 -306.4256 -306.4256 -3.8834243 -1.328987 -2.9189531 -7.4023327 -306.4256 0 1424400 -306.42561 -306.42561 0.37117337 0.76215668 0.42333389 -0.071970464 -306.42561 0 1424500 -306.42561 -306.42561 0.2371474 0.11572361 0.58281201 0.012906584 -306.42561 0 1424600 -306.42562 -306.42562 0.37611858 0.42318583 0.19788639 0.50728352 -306.42562 0 1424700 -306.42562 -306.42562 0.0078208338 0.053179563 0.076088878 -0.10580594 -306.42562 0 1424800 -306.42562 -306.42562 0.0027692869 -0.0049398072 0.020990493 -0.0077428251 -306.42562 0 1424821 -306.42562 -306.42562 -0.00082957583 0.0066354271 -0.0085490075 -0.00057514714 -306.42562 0 Loop time of 0.61143 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.423234718 -306.425615222 -306.425615222 Force two-norm initial, final = 0.407319 1.77738e-05 Force max component initial, final = 0.357208 1.01201e-05 Final line search alpha, max atom move = 1 1.01201e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50657 | 0.50657 | 0.50657 | 0.0 | 82.85 Neigh | 0.032694 | 0.032694 | 0.032694 | 0.0 | 5.35 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 3.01 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05303 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1424821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424821 -306.39844 -306.39844 89.192141 25.689885 -96.345459 338.232 -306.39844 0 1424900 -306.40105 -306.40105 -29.706597 -35.714918 -38.033872 -15.371002 -306.40105 0 1425000 -306.40108 -306.40108 -0.65920941 1.4656595 -2.1805063 -1.2627814 -306.40108 0 1425100 -306.40108 -306.40108 0.37730583 0.59371185 -0.3515016 0.88970724 -306.40108 0 1425200 -306.40108 -306.40108 -0.087698273 -0.0091885906 -0.1080358 -0.14587043 -306.40108 0 1425300 -306.40108 -306.40108 0.021638658 0.011845937 0.021531568 0.031538468 -306.40108 0 1425328 -306.40108 -306.40108 0.0024528836 0.0026590296 0.0027069711 0.00199265 -306.40108 0 Loop time of 0.519782 on 1 procs for 507 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.398441322 -306.401076179 -306.401076179 Force two-norm initial, final = 0.453034 6.04545e-06 Force max component initial, final = 0.400335 3.2052e-06 Final line search alpha, max atom move = 1 3.2052e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42874 | 0.42874 | 0.42874 | 0.0 | 82.48 Neigh | 0.027874 | 0.027874 | 0.027874 | 0.0 | 5.36 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 3.02 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.04683 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1425328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425328 -306.37554 -306.37554 116.95429 90.015192 -101.20491 362.0526 -306.37554 0 1425400 -306.37811 -306.37811 -0.062913687 3.6363699 -0.63063688 -3.1944741 -306.37811 0 1425500 -306.37816 -306.37816 -0.28330757 -0.89223771 -0.12109123 0.16340622 -306.37816 0 1425600 -306.37816 -306.37816 -0.099383377 0.13225299 -0.49754626 0.067143147 -306.37816 0 1425700 -306.37816 -306.37816 -0.0029593051 -0.28044334 0.07932947 0.19223596 -306.37816 0 1425800 -306.37816 -306.37816 0.022156176 0.048529658 0.013507319 0.0044315515 -306.37816 0 1425900 -306.37816 -306.37816 1.3306307e-05 -0.00013214343 -3.6107827e-05 0.00020817017 -306.37816 0 1426000 -306.37816 -306.37816 -8.1565777e-08 4.3963881e-07 -4.1139707e-07 -2.7293908e-07 -306.37816 0 1426100 -306.37816 -306.37816 -7.8573862e-10 -1.8029593e-07 2.49279e-08 1.5301081e-07 -306.37816 0 1426200 -306.37816 -306.37816 -1.0059721e-08 -7.2277038e-10 -1.1370358e-08 -1.8086034e-08 -306.37816 0 1426211 -306.37816 -306.37816 7.6390601e-10 2.8775243e-09 9.2414706e-09 -9.8272769e-09 -306.37816 0 Loop time of 0.829939 on 1 procs for 883 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.375540397 -306.378163528 -306.378163528 Force two-norm initial, final = 0.489598 1.75314e-11 Force max component initial, final = 0.428611 1.1632e-11 Final line search alpha, max atom move = 1 1.1632e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69954 | 0.69954 | 0.69954 | 0.0 | 84.29 Neigh | 0.030746 | 0.030746 | 0.030746 | 0.0 | 3.70 Comm | 0.024875 | 0.024875 | 0.024875 | 0.0 | 3.00 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.0737 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1426211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426211 -306.3556 -306.3556 140.09265 147.09914 -96.059836 369.23865 -306.3556 0 1426300 -306.35796 -306.35796 8.5049377 7.8464445 9.1935411 8.4748275 -306.35796 0 1426400 -306.35798 -306.35798 0.13252572 0.53665361 -0.21470621 0.075629772 -306.35798 0 1426500 -306.35798 -306.35798 0.095297611 -0.019490235 0.21691956 0.088463503 -306.35798 0 1426600 -306.35798 -306.35798 -0.053219056 -0.67470425 0.63372598 -0.1186789 -306.35798 0 1426700 -306.35798 -306.35798 0.00048161332 0.00081393557 -0.00039079993 0.0010217043 -306.35798 0 1426800 -306.35798 -306.35798 -9.2226098e-06 -1.4622221e-05 2.1294103e-05 -3.4339711e-05 -306.35798 0 1426900 -306.35798 -306.35798 6.5718941e-06 6.952602e-06 6.815926e-06 5.9471544e-06 -306.35798 0 1427000 -306.35798 -306.35798 9.2476399e-08 1.236124e-07 7.0310052e-08 8.3506747e-08 -306.35798 0 1427072 -306.35798 -306.35798 -4.1952543e-09 -4.694772e-09 -9.8203675e-09 1.9293766e-09 -306.35798 0 Loop time of 0.8385 on 1 procs for 861 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 = -306.355603568 -306.357980807 -306.357980807 Force two-norm initial, final = 0.510761 1.31956e-11 Force max component initial, final = 0.437216 1.16341e-11 Final line search alpha, max atom move = 1 1.16341e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72679 | 0.72679 | 0.72679 | 0.0 | 86.68 Neigh | 0.011053 | 0.011053 | 0.011053 | 0.0 | 1.32 Comm | 0.027409 | 0.027409 | 0.027409 | 0.0 | 3.27 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.07228 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1427072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427072 -306.33928 -306.33928 159.5634 190.10661 -80.667638 369.25124 -306.33928 0 1427100 -306.34109 -306.34109 28.215144 45.416724 11.399824 27.828883 -306.34109 0 1427200 -306.34131 -306.34131 -6.9071003 -3.9061317 -10.86416 -5.9510096 -306.34131 0 1427300 -306.34132 -306.34132 1.6905941 2.519744 2.3939706 0.15806774 -306.34132 0 1427400 -306.34132 -306.34132 0.12084266 -0.027148337 0.25989378 0.12978253 -306.34132 0 1427500 -306.34132 -306.34132 0.1415972 0.1634125 0.12317894 0.13820017 -306.34132 0 1427600 -306.34132 -306.34132 3.4939927e-05 2.0916304e-05 0.00033401323 -0.00025010975 -306.34132 0 1427700 -306.34132 -306.34132 6.3388368e-07 -3.0296937e-07 4.2532255e-07 1.7792979e-06 -306.34132 0 1427800 -306.34132 -306.34132 1.5566329e-09 -1.512365e-08 1.8625898e-08 1.1676504e-09 -306.34132 0 1427852 -306.34132 -306.34132 -1.7464516e-08 -1.3632058e-08 -1.9954171e-08 -1.8807319e-08 -306.34132 0 Loop time of 0.65386 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 = -306.339283498 -306.341316724 -306.341316724 Force two-norm initial, final = 0.521567 4.08193e-11 Force max component initial, final = 0.437339 2.36461e-11 Final line search alpha, max atom move = 1 2.36461e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56459 | 0.56459 | 0.56459 | 0.0 | 86.35 Neigh | 0.013885 | 0.013885 | 0.013885 | 0.0 | 2.12 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 2.88 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.10 Other | | 0.05579 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427852 -306.32727 -306.32727 177.91038 224.11648 -58.080806 367.69547 -306.32727 0 1427900 -306.32884 -306.32884 -11.754189 -35.881636 11.689757 -11.070689 -306.32884 0 1428000 -306.32894 -306.32894 -4.2054027 -4.0500046 -4.5009923 -4.0652112 -306.32894 0 1428100 -306.32894 -306.32894 -0.5036273 -0.650344 -0.51867816 -0.34185974 -306.32894 0 1428200 -306.32894 -306.32894 -0.23705671 -0.11926222 -0.43041831 -0.1614896 -306.32894 0 1428300 -306.32894 -306.32894 -0.012937012 -0.0040547323 -0.012736236 -0.022020068 -306.32894 0 1428400 -306.32894 -306.32894 -0.0059727911 -0.005230471 -0.010200784 -0.0024871182 -306.32894 0 1428500 -306.32894 -306.32894 -1.0727611e-05 -1.6680299e-05 -1.197378e-05 -3.5287541e-06 -306.32894 0 1428600 -306.32894 -306.32894 -5.6525166e-08 6.3792777e-06 -5.5974158e-06 -9.514374e-07 -306.32894 0 1428656 -306.32894 -306.32894 -1.1334193e-08 -4.3459828e-08 -1.5307264e-09 1.0987974e-08 -306.32894 0 Loop time of 0.663847 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 = -306.327266278 -306.328942844 -306.328942844 Force two-norm initial, final = 0.529252 5.83761e-11 Force max component initial, final = 0.435616 5.14916e-11 Final line search alpha, max atom move = 1 5.14916e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57593 | 0.57593 | 0.57593 | 0.0 | 86.76 Neigh | 0.01242 | 0.01242 | 0.01242 | 0.0 | 1.87 Comm | 0.018125 | 0.018125 | 0.018125 | 0.0 | 2.73 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.05654 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1428656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428656 -306.31964 -306.31964 177.89637 227.49321 -37.890227 344.08614 -306.31964 0 1428700 -306.32075 -306.32075 30.456599 32.439092 28.594106 30.336598 -306.32075 0 1428800 -306.32087 -306.32087 0.38083454 0.25741015 1.0596861 -0.17459266 -306.32087 0 1428900 -306.32088 -306.32088 0.59396795 0.27634999 0.80028151 0.70527236 -306.32088 0 1429000 -306.32088 -306.32088 0.69664047 0.49299438 0.61684688 0.98008014 -306.32088 0 1429100 -306.32088 -306.32088 -0.38099032 -0.084633653 -0.7481245 -0.3102128 -306.32088 0 1429130 -306.32088 -306.32088 -0.026001217 -0.019899921 -0.029591113 -0.028512616 -306.32088 0 Loop time of 0.435884 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.319644497 -306.320875814 -306.320875814 Force two-norm initial, final = 0.500342 6.04755e-05 Force max component initial, final = 0.407767 3.50859e-05 Final line search alpha, max atom move = 1 3.50859e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36569 | 0.36569 | 0.36569 | 0.0 | 83.90 Neigh | 0.019907 | 0.019907 | 0.019907 | 0.0 | 4.57 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 2.99 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.10 Other | | 0.03673 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429130 -306.31528 -306.31528 148.88075 182.47498 -21.173924 285.3412 -306.31528 0 1429200 -306.31598 -306.31598 -2.6704956 -5.5295683 -0.76898 -1.7129384 -306.31598 0 1429300 -306.316 -306.316 1.5151807 0.35904519 2.9334834 1.2530135 -306.316 0 1429400 -306.316 -306.316 0.9893049 1.479888 0.97067477 0.5173519 -306.316 0 1429500 -306.316 -306.316 0.17378945 0.16688586 0.21940046 0.13508202 -306.316 0 1429600 -306.316 -306.316 0.049723963 0.020109505 -0.085513633 0.21457602 -306.316 0 1429700 -306.316 -306.316 0.056998043 0.049900991 0.057692962 0.063400175 -306.316 0 1429800 -306.316 -306.316 0.00044666787 0.00028043464 0.0029424451 -0.0018828762 -306.316 0 1429900 -306.316 -306.316 2.5314477e-05 0.0011763334 -0.0029956427 0.0018952528 -306.316 0 1430000 -306.316 -306.316 -3.2516184e-06 -2.6514258e-06 -3.4334939e-06 -3.6699353e-06 -306.316 0 1430100 -306.316 -306.316 4.2706786e-09 2.4677784e-08 -1.5184607e-08 3.318859e-09 -306.316 0 1430158 -306.316 -306.316 -1.7825382e-08 -2.3734414e-08 4.1933702e-09 -3.3935103e-08 -306.316 0 Loop time of 0.904952 on 1 procs for 1028 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.315283848 -306.316000721 -306.316000721 Force two-norm initial, final = 0.407763 5.02441e-11 Force max component initial, final = 0.338249 4.02266e-11 Final line search alpha, max atom move = 1 4.02266e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78019 | 0.78019 | 0.78019 | 0.0 | 86.21 Neigh | 0.020446 | 0.020446 | 0.020446 | 0.0 | 2.26 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 2.81 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.10 Other | | 0.07782 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1430158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430158 -306.31265 -306.31265 101.439 103.81624 -4.6723613 205.17313 -306.31265 0 1430200 -306.31291 -306.31291 -2.1857036 0.77309012 -3.1039842 -4.2262168 -306.31291 0 1430300 -306.31294 -306.31294 -0.024520484 -0.38127948 0.31839545 -0.01067743 -306.31294 0 1430400 -306.31294 -306.31294 0.041892087 0.47101341 0.1352122 -0.48054935 -306.31294 0 1430500 -306.31294 -306.31294 0.14140553 0.082205116 0.18540174 0.15660973 -306.31294 0 1430600 -306.31294 -306.31294 0.0034026003 0.0026706411 0.0036642992 0.0038728606 -306.31294 0 1430700 -306.31294 -306.31294 0.00078719618 0.00073907691 0.00079009964 0.00083241199 -306.31294 0 1430800 -306.31294 -306.31294 8.089057e-05 0.00010937785 3.1708042e-05 0.00010158582 -306.31294 0 1430826 -306.31294 -306.31294 1.877578e-07 4.371053e-06 1.5497827e-06 -5.3575623e-06 -306.31294 0 Loop time of 0.58877 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312647707 -306.312942998 -306.312942998 Force two-norm initial, final = 0.275047 1.56748e-08 Force max component initial, final = 0.243275 6.35227e-09 Final line search alpha, max atom move = 1 6.35227e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50234 | 0.50234 | 0.50234 | 0.0 | 85.32 Neigh | 0.01895 | 0.01895 | 0.01895 | 0.0 | 3.22 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 2.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.11 Other | | 0.05005 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1430826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430826 -306.31083 -306.31083 46.915636 12.041301 11.729175 116.97643 -306.31083 0 1430900 -306.3109 -306.3109 -0.89772299 -1.2493116 -0.8185366 -0.62532076 -306.3109 0 1431000 -306.3109 -306.3109 -0.4814761 -0.23033291 -0.38404746 -0.83004795 -306.3109 0 1431100 -306.3109 -306.3109 -1.3876515 -2.1778229 0.019231957 -2.0043637 -306.3109 0 1431200 -306.3109 -306.3109 -0.80738294 -0.43640279 -2.1566386 0.17089261 -306.3109 0 1431300 -306.3109 -306.3109 -0.35061355 -0.42397482 -0.60648994 -0.021375893 -306.3109 0 1431400 -306.3109 -306.3109 -0.020148471 -0.0097028404 -0.023887295 -0.026855279 -306.3109 0 1431500 -306.3109 -306.3109 -0.061237418 -0.088503971 -0.080155968 -0.015052315 -306.3109 0 1431600 -306.3109 -306.3109 0.013908416 0.014397284 0.012006161 0.015321803 -306.3109 0 1431700 -306.3109 -306.3109 -0.00022188501 -0.00021415489 -0.00020552064 -0.0002459795 -306.3109 0 1431768 -306.3109 -306.3109 -1.8864698e-06 6.0163409e-06 6.9214297e-05 -8.0890047e-05 -306.3109 0 Loop time of 0.874639 on 1 procs for 942 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 = -306.310827199 -306.310900187 -306.310900187 Force two-norm initial, final = 0.141028 1.42677e-07 Force max component initial, final = 0.138723 9.59221e-08 Final line search alpha, max atom move = 1 9.59221e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76536 | 0.76536 | 0.76536 | 0.0 | 87.51 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 2.11 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 2.54 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.09 Other | | 0.06766 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1431768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431768 -306.30982 -306.30982 -5.1658708 -72.948603 28.896222 28.55477 -306.30982 0 1431800 -306.3099 -306.3099 0.50420926 0.36241286 1.5628353 -0.41262037 -306.3099 0 1431900 -306.3099 -306.3099 -0.15510322 -0.040008427 -0.43760797 0.012306738 -306.3099 0 1432000 -306.3099 -306.3099 -0.008029342 0.011526763 -0.055148843 0.019534054 -306.3099 0 1432100 -306.3099 -306.3099 0.00026581682 -0.0015169303 0.011260736 -0.0089463558 -306.3099 0 1432200 -306.3099 -306.3099 0.00023084318 0.00063386794 -0.00064917491 0.00070783651 -306.3099 0 1432300 -306.3099 -306.3099 1.9035278e-06 -3.836057e-06 6.0345637e-06 3.5120766e-06 -306.3099 0 1432400 -306.3099 -306.3099 2.2630688e-08 -1.0397494e-07 6.8096331e-08 1.0377067e-07 -306.3099 0 1432500 -306.3099 -306.3099 4.6882505e-08 3.7337836e-08 6.225701e-08 4.1052669e-08 -306.3099 0 1432573 -306.3099 -306.3099 -1.2258485e-09 -1.0700915e-09 -9.9742705e-10 -1.6100271e-09 -306.3099 0 Loop time of 0.806849 on 1 procs for 805 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.309823755 -306.309904678 -306.309904678 Force two-norm initial, final = 0.104754 5.69355e-12 Force max component initial, final = 0.0865162 1.90934e-12 Final line search alpha, max atom move = 1 1.90934e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72138 | 0.72138 | 0.72138 | 0.0 | 89.41 Neigh | 0.004997 | 0.004997 | 0.004997 | 0.0 | 0.62 Comm | 0.018871 | 0.018871 | 0.018871 | 0.0 | 2.34 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.09 Other | | 0.06073 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1432573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432573 -306.31044 -306.31044 -47.243674 -135.63944 47.322448 -53.414028 -306.31044 0 1432600 -306.31073 -306.31073 -0.46364866 0.14187565 -0.89563868 -0.63718295 -306.31073 0 1432700 -306.31074 -306.31074 0.42122993 0.47968786 0.38374638 0.40025555 -306.31074 0 1432800 -306.31074 -306.31074 0.12864975 0.13642364 0.10587802 0.14364759 -306.31074 0 1432900 -306.31074 -306.31074 -0.00045515819 -0.00049117053 -0.00054183203 -0.00033247202 -306.31074 0 1433000 -306.31074 -306.31074 1.294736e-07 6.5356892e-08 -4.78503e-08 3.7091419e-07 -306.31074 0 1433100 -306.31074 -306.31074 -3.9454319e-10 -4.1251463e-09 -1.9407169e-08 2.2348686e-08 -306.31074 0 1433132 -306.31074 -306.31074 -2.6580733e-09 -2.5502591e-09 -3.0699318e-09 -2.3540291e-09 -306.31074 0 Loop time of 0.579574 on 1 procs for 559 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 = -306.310444276 -306.31074309 -306.31074309 Force two-norm initial, final = 0.1915 5.74123e-12 Force max component initial, final = 0.160864 3.64004e-12 Final line search alpha, max atom move = 1 3.64004e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4882 | 0.4882 | 0.4882 | 0.0 | 84.23 Neigh | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.32 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 4.17 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.06476 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1433132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433132 -306.31401 -306.31401 -78.849578 -171.86695 65.798699 -130.48048 -306.31401 0 1433200 -306.31468 -306.31468 -2.9407256 15.298974 -22.796882 -1.3242688 -306.31468 0 1433300 -306.31469 -306.31469 -1.3355378 -1.6728124 -1.510249 -0.82355197 -306.31469 0 1433400 -306.31469 -306.31469 -0.25940571 -0.95525237 0.60515673 -0.42812149 -306.31469 0 1433500 -306.31469 -306.31469 -0.059069127 0.16641611 -0.17617991 -0.16744358 -306.31469 0 1433600 -306.31469 -306.31469 -0.042508033 -0.04265309 -0.043304258 -0.04156675 -306.31469 0 1433700 -306.31469 -306.31469 0.0068898433 0.0098980736 0.01727685 -0.0065053933 -306.31469 0 1433800 -306.31469 -306.31469 -0.0018501348 -0.0030163614 -0.0016495188 -0.00088452419 -306.31469 0 1433900 -306.31469 -306.31469 5.6982765e-07 4.5887152e-06 6.5253538e-06 -9.4045861e-06 -306.31469 0 1434000 -306.31469 -306.31469 6.5859038e-10 1.1306294e-09 -5.8666565e-10 1.4318074e-09 -306.31469 0 1434100 -306.31469 -306.31469 -3.8524226e-09 -2.5612341e-10 -7.1307933e-09 -4.170351e-09 -306.31469 0 1434141 -306.31469 -306.31469 1.7492432e-09 2.2945091e-09 2.5879678e-09 3.6525268e-10 -306.31469 0 Loop time of 1.04804 on 1 procs for 1009 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 = -306.314005762 -306.314691883 -306.314691883 Force two-norm initial, final = 0.280648 4.61654e-12 Force max component initial, final = 0.203808 3.06788e-12 Final line search alpha, max atom move = 1 3.06788e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91625 | 0.91625 | 0.91625 | 0.0 | 87.43 Neigh | 0.017638 | 0.017638 | 0.017638 | 0.0 | 1.68 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 2.43 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.08751 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1434141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434141 -306.32171 -306.32171 -101.23785 -183.62913 85.018278 -205.10269 -306.32171 0 1434200 -306.32287 -306.32287 -2.3176329 -2.8606229 -8.388558 4.2962823 -306.32287 0 1434300 -306.32291 -306.32291 4.8500204 5.0684339 3.5758224 5.9058049 -306.32291 0 1434400 -306.32292 -306.32292 -0.66328241 -0.95983901 -0.53141448 -0.49859375 -306.32292 0 1434500 -306.32292 -306.32292 1.2591256 2.2329875 1.4438463 0.10054312 -306.32292 0 1434600 -306.32292 -306.32292 0.0018503174 0.026405008 -0.0060887757 -0.01476528 -306.32292 0 1434623 -306.32292 -306.32292 -0.0091714299 -0.013854158 -0.0056039751 -0.008056157 -306.32292 0 Loop time of 0.491366 on 1 procs for 482 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 = -306.321707463 -306.322916859 -306.322916859 Force two-norm initial, final = 0.35794 2.06152e-05 Force max component initial, final = 0.243181 1.64265e-05 Final line search alpha, max atom move = 1 1.64265e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42045 | 0.42045 | 0.42045 | 0.0 | 85.57 Neigh | 0.022944 | 0.022944 | 0.022944 | 0.0 | 4.67 Comm | 0.012865 | 0.012865 | 0.012865 | 0.0 | 2.62 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.08 Other | | 0.03463 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434623 -306.33428 -306.33428 -116.64577 -171.3662 98.99878 -277.56989 -306.33428 0 1434700 -306.33606 -306.33606 18.246512 14.29168 23.855316 16.592538 -306.33606 0 1434800 -306.33611 -306.33611 0.57168499 1.1123812 -0.74833596 1.3510098 -306.33611 0 1434900 -306.33611 -306.33611 0.091104028 0.071516137 0.13711159 0.064684358 -306.33611 0 1435000 -306.33611 -306.33611 0.0033723439 0.064397153 0.18215755 -0.23643767 -306.33611 0 1435100 -306.33611 -306.33611 -0.00018328911 0.0043611434 -0.0040566167 -0.00085439406 -306.33611 0 1435200 -306.33611 -306.33611 0.0013574932 0.00061952217 0.0014570544 0.001995903 -306.33611 0 1435300 -306.33611 -306.33611 -9.2325955e-08 -2.6763846e-07 -1.5280395e-07 1.4346454e-07 -306.33611 0 1435346 -306.33611 -306.33611 2.3146469e-09 -1.8301885e-07 4.4652166e-07 -2.5655887e-07 -306.33611 0 Loop time of 0.661442 on 1 procs for 723 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 = -306.334278377 -306.336113881 -306.336113881 Force two-norm initial, final = 0.423255 2.11231e-09 Force max component initial, final = 0.32903 5.35248e-10 Final line search alpha, max atom move = 1 5.35248e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55435 | 0.55435 | 0.55435 | 0.0 | 83.81 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 4.22 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 2.72 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.06044 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1435346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435346 -306.35244 -306.35244 -126.24706 -134.00953 100.55063 -345.28229 -306.35244 0 1435400 -306.35483 -306.35483 -1.6613241 -3.4055667 0.58551283 -2.1639183 -306.35483 0 1435500 -306.35494 -306.35494 0.9656583 1.7010619 0.28361389 0.91229915 -306.35494 0 1435600 -306.35494 -306.35494 1.9470507 0.87771026 1.7152396 3.2482023 -306.35494 0 1435700 -306.35494 -306.35494 -1.0285586 2.5693201 -3.4510804 -2.2039154 -306.35494 0 1435800 -306.35494 -306.35494 -0.0017045933 0.0010630878 0.030941659 -0.037118527 -306.35494 0 1435900 -306.35494 -306.35494 -0.00015813104 4.5490197e-05 -0.00012734096 -0.00039254236 -306.35494 0 1435961 -306.35494 -306.35494 1.7534964e-05 0.00011171226 0.00019586835 -0.00025497572 -306.35494 0 Loop time of 0.563024 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 = -306.352435114 -306.354940806 -306.354940806 Force two-norm initial, final = 0.476233 4.67848e-07 Force max component initial, final = 0.409189 3.02216e-07 Final line search alpha, max atom move = 1 3.02216e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46603 | 0.46603 | 0.46603 | 0.0 | 82.77 Neigh | 0.029648 | 0.029648 | 0.029648 | 0.0 | 5.27 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 3.09 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04927 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1435961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435961 -306.37686 -306.37686 -132.39448 -81.979847 88.094961 -403.29856 -306.37686 0 1436000 -306.37977 -306.37977 -11.137157 -39.451991 15.24451 -9.2039893 -306.37977 0 1436100 -306.37997 -306.37997 3.2866194 11.200413 -0.33715053 -1.0034041 -306.37997 0 1436200 -306.37997 -306.37997 2.5199975 3.2452166 1.2478642 3.0669117 -306.37997 0 1436300 -306.37997 -306.37997 0.75041307 0.70667724 -0.12202259 1.6665846 -306.37997 0 1436400 -306.37997 -306.37997 -0.52349523 -0.54256946 -0.50916646 -0.51874977 -306.37997 0 1436500 -306.37997 -306.37997 -0.048289938 -0.045806084 -0.050849864 -0.048213866 -306.37997 0 1436600 -306.37997 -306.37997 0.0029565997 -0.01254156 0.040549421 -0.019138062 -306.37997 0 1436700 -306.37997 -306.37997 0.015015108 0.011317498 0.018453556 0.01527427 -306.37997 0 1436800 -306.37997 -306.37997 5.4116811e-07 -2.1240238e-06 -2.3898826e-06 6.1374107e-06 -306.37997 0 1436900 -306.37997 -306.37997 -8.1995767e-09 1.4152783e-07 -3.0043297e-07 1.3430641e-07 -306.37997 0 1437000 -306.37997 -306.37997 -1.9329755e-09 -6.7509361e-09 2.8216168e-09 -1.8696071e-09 -306.37997 0 1437003 -306.37997 -306.37997 1.0401634e-09 3.3139238e-09 -5.3400269e-10 3.4056899e-10 -306.37997 0 Loop time of 0.871852 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.376862243 -306.379974124 -306.379974124 Force two-norm initial, final = 0.521227 6.09817e-12 Force max component initial, final = 0.477801 3.92499e-12 Final line search alpha, max atom move = 1 3.92499e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73902 | 0.73902 | 0.73902 | 0.0 | 84.76 Neigh | 0.029455 | 0.029455 | 0.029455 | 0.0 | 3.38 Comm | 0.026678 | 0.026678 | 0.026678 | 0.0 | 3.06 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.07559 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1437003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437003 -306.40757 -306.40757 -138.98296 -37.676362 64.680043 -443.95256 -306.40757 0 1437100 -306.41098 -306.41098 1.8938515 2.0481997 2.3310732 1.3022815 -306.41098 0 1437200 -306.41104 -306.41104 -0.34278121 -0.34904887 -0.33097126 -0.34832349 -306.41104 0 1437300 -306.41104 -306.41104 -0.099921026 -0.14075555 -0.065520023 -0.093487503 -306.41104 0 1437400 -306.41104 -306.41104 -0.00080883035 0.064848339 0.022427683 -0.089702514 -306.41104 0 1437500 -306.41104 -306.41104 -0.0020439225 -0.0025676015 -0.0027365816 -0.00082758438 -306.41104 0 1437600 -306.41104 -306.41104 0.00064931802 0.00089604452 0.00061658886 0.00043532068 -306.41104 0 1437700 -306.41104 -306.41104 -8.9062654e-05 -0.00010833478 -3.846067e-05 -0.00012039251 -306.41104 0 1437800 -306.41104 -306.41104 4.0627252e-07 2.11382e-07 4.0322196e-07 6.0421359e-07 -306.41104 0 1437900 -306.41104 -306.41104 -5.1301441e-08 -2.8522642e-08 -6.233815e-08 -6.304353e-08 -306.41104 0 1438000 -306.41104 -306.41104 -3.4761837e-09 2.8014518e-09 -1.0266369e-08 -2.9636342e-09 -306.41104 0 1438019 -306.41104 -306.41104 3.0926124e-09 3.8264532e-09 3.522635e-09 1.9287489e-09 -306.41104 0 Loop time of 0.868459 on 1 procs for 1016 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.407565224 -306.411037518 -306.411037518 Force two-norm initial, final = 0.555609 8.21125e-12 Force max component initial, final = 0.525792 4.53003e-12 Final line search alpha, max atom move = 1 4.53003e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74296 | 0.74296 | 0.74296 | 0.0 | 85.55 Neigh | 0.021592 | 0.021592 | 0.021592 | 0.0 | 2.49 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 2.91 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.07759 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1438019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438019 -306.44281 -306.44281 -147.49463 -20.39426 33.771864 -455.86149 -306.44281 0 1438100 -306.44602 -306.44602 -2.6745233 -3.7844561 -3.639326 -0.59978791 -306.44602 0 1438200 -306.44616 -306.44616 -1.6914084 -2.9666451 -0.67348429 -1.4340958 -306.44616 0 1438300 -306.44616 -306.44616 -0.042414399 0.14958079 -0.080992248 -0.19583174 -306.44616 0 1438400 -306.44616 -306.44616 -0.47956569 -0.65690987 -0.5197999 -0.2619873 -306.44616 0 1438500 -306.44616 -306.44616 0.00040873046 0.00013749895 0.0017751088 -0.00068641641 -306.44616 0 1438600 -306.44616 -306.44616 3.1891604e-05 3.250047e-05 0.00039517087 -0.00033199652 -306.44616 0 1438700 -306.44616 -306.44616 1.6406994e-06 1.4162895e-05 -5.5394132e-06 -3.7013838e-06 -306.44616 0 1438800 -306.44616 -306.44616 2.2917711e-08 3.2755583e-08 -1.9812186e-07 2.3411941e-07 -306.44616 0 1438857 -306.44616 -306.44616 2.3806612e-08 1.8749704e-08 2.0843637e-08 3.1826496e-08 -306.44616 0 Loop time of 0.73105 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.442805367 -306.446160685 -306.446160685 Force two-norm initial, final = 0.562415 5.06722e-11 Force max component initial, final = 0.539711 3.76926e-11 Final line search alpha, max atom move = 1 3.76926e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60875 | 0.60875 | 0.60875 | 0.0 | 83.27 Neigh | 0.036019 | 0.036019 | 0.036019 | 0.0 | 4.93 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 3.01 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.06342 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1438857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438857 -306.47862 -306.47862 -145.67012 -15.026828 0.3210299 -422.30457 -306.47862 0 1438900 -306.48104 -306.48104 -4.5429773 -2.8375921 -7.6439704 -3.1473695 -306.48104 0 1439000 -306.4812 -306.4812 2.8274391 2.5463828 2.7652514 3.1706832 -306.4812 0 1439100 -306.4812 -306.4812 0.11999197 0.11406723 0.047575564 0.19833311 -306.4812 0 1439200 -306.4812 -306.4812 0.20680324 -0.2303102 0.49051952 0.36020041 -306.4812 0 1439300 -306.4812 -306.4812 -0.39269386 -0.57564698 -0.015553001 -0.5868816 -306.4812 0 1439400 -306.4812 -306.4812 -0.027740565 -0.017577892 -0.034795877 -0.030847926 -306.4812 0 1439500 -306.4812 -306.4812 -0.00073604387 0.0005825175 -0.0044935896 0.0017029405 -306.4812 0 1439600 -306.4812 -306.4812 -1.6239444e-05 3.2499087e-06 -4.5168411e-06 -4.7451401e-05 -306.4812 0 1439671 -306.4812 -306.4812 2.5981606e-08 3.4180056e-09 7.6955637e-08 -2.4288235e-09 -306.4812 0 Loop time of 0.670878 on 1 procs for 814 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.478616122 -306.481203005 -306.481203005 Force two-norm initial, final = 0.517189 1.56746e-09 Force max component initial, final = 0.499811 3.0943e-10 Final line search alpha, max atom move = 1 3.0943e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56296 | 0.56296 | 0.56296 | 0.0 | 83.91 Neigh | 0.029294 | 0.029294 | 0.029294 | 0.0 | 4.37 Comm | 0.020292 | 0.020292 | 0.020292 | 0.0 | 3.02 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.05746 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1439671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439671 -306.50926 -306.50926 -126.12525 -15.754521 -29.170956 -333.45026 -306.50926 0 1439700 -306.51047 -306.51047 16.71985 16.025609 20.537641 13.596299 -306.51047 0 1439800 -306.51065 -306.51065 -4.1437345 -4.3351451 -1.4381614 -6.657897 -306.51065 0 1439900 -306.51065 -306.51065 0.52874015 0.38875486 0.37582746 0.82163812 -306.51065 0 1440000 -306.51065 -306.51065 0.24518868 -0.074656242 0.27417347 0.53604881 -306.51065 0 1440100 -306.51065 -306.51065 0.1294896 -0.004286006 0.15062786 0.24212695 -306.51065 0 1440200 -306.51065 -306.51065 0.039884792 0.073155655 0.034688836 0.011809884 -306.51065 0 1440300 -306.51065 -306.51065 0.065468694 0.15368045 0.016828336 0.025897298 -306.51065 0 1440400 -306.51065 -306.51065 -0.025423975 0.040644322 -0.066303728 -0.050612519 -306.51065 0 1440500 -306.51065 -306.51065 0.00022468263 0.00031067084 0.00021209737 0.00015127969 -306.51065 0 1440589 -306.51065 -306.51065 -1.9639459e-08 2.0194415e-06 -1.1029293e-06 -9.7543058e-07 -306.51065 0 Loop time of 0.802881 on 1 procs for 918 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.509256488 -306.510651677 -306.510651677 Force two-norm initial, final = 0.407863 3.66138e-09 Force max component initial, final = 0.394528 2.38847e-09 Final line search alpha, max atom move = 1 2.38847e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67718 | 0.67718 | 0.67718 | 0.0 | 84.34 Neigh | 0.031902 | 0.031902 | 0.031902 | 0.0 | 3.97 Comm | 0.024172 | 0.024172 | 0.024172 | 0.0 | 3.01 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.06867 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1440589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440589 -306.52895 -306.52895 -92.045348 -23.49088 -52.766403 -199.87876 -306.52895 0 1440600 -306.52923 -306.52923 -31.48681 -31.494377 -20.9173 -42.048752 -306.52923 0 1440700 -306.52934 -306.52934 11.788326 11.66095 6.8875577 16.81647 -306.52934 0 1440800 -306.52934 -306.52934 0.87422368 -0.048488126 1.2828698 1.3882893 -306.52934 0 1440900 -306.52934 -306.52934 0.72381254 0.059010751 1.5983465 0.51408033 -306.52934 0 1441000 -306.52934 -306.52934 -0.19897554 -0.33067024 -0.37552653 0.10927016 -306.52934 0 1441100 -306.52934 -306.52934 -0.11301462 -0.12784792 -0.063029787 -0.14816616 -306.52934 0 1441200 -306.52934 -306.52934 -0.12034319 -0.001767701 -0.085829646 -0.27343222 -306.52934 0 1441300 -306.52934 -306.52934 -0.010895499 -0.012608781 -0.0095196162 -0.010558099 -306.52934 0 1441400 -306.52934 -306.52934 0.0009557547 0.00012071402 0.00089386121 0.0018526889 -306.52934 0 1441500 -306.52934 -306.52934 -1.2508702e-07 7.0448388e-07 -6.4982403e-08 -1.0147625e-06 -306.52934 0 1441600 -306.52934 -306.52934 -5.3861668e-09 2.946418e-07 -5.2091358e-07 2.1011328e-07 -306.52934 0 1441700 -306.52934 -306.52934 -1.4230219e-08 -1.0350663e-07 7.4961374e-08 -1.4145407e-08 -306.52934 0 1441800 -306.52934 -306.52934 3.4282514e-10 1.1280942e-09 7.6272606e-10 -8.6234486e-10 -306.52934 0 Loop time of 1.01804 on 1 procs for 1211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.528952863 -306.529341251 -306.529341251 Force two-norm initial, final = 0.250547 2.7161e-12 Force max component initial, final = 0.236435 1.33412e-12 Final line search alpha, max atom move = 1 1.33412e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87075 | 0.87075 | 0.87075 | 0.0 | 85.53 Neigh | 0.023742 | 0.023742 | 0.023742 | 0.0 | 2.33 Comm | 0.030879 | 0.030879 | 0.030879 | 0.0 | 3.03 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.11 Other | | 0.09138 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1441800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441800 -306.53432 -306.53432 -52.976445 -36.487857 -73.273533 -49.167946 -306.53432 0 1441900 -306.53437 -306.53437 -0.64752344 -0.49145229 -1.0314305 -0.41968755 -306.53437 0 1442000 -306.53437 -306.53437 -0.90988877 -0.21839419 -0.78126361 -1.7300085 -306.53437 0 1442100 -306.53437 -306.53437 -0.2481026 -0.13391357 -0.53686038 -0.073533839 -306.53437 0 1442200 -306.53437 -306.53437 -0.067680804 0.77104203 -0.92563788 -0.048446562 -306.53437 0 1442300 -306.53437 -306.53437 -0.0076855017 -0.019034919 -0.0019136173 -0.0021079693 -306.53437 0 1442400 -306.53437 -306.53437 -0.00015694777 0.0015257814 0.00028383919 -0.0022804639 -306.53437 0 1442500 -306.53437 -306.53437 -0.00089131203 -0.0012778793 -0.00073570909 -0.00066034775 -306.53437 0 1442600 -306.53437 -306.53437 5.0195897e-10 9.1218814e-09 4.3177489e-09 -1.1933753e-08 -306.53437 0 1442700 -306.53437 -306.53437 -3.7732719e-08 -3.3763155e-08 -2.932963e-08 -5.0105371e-08 -306.53437 0 1442763 -306.53437 -306.53437 -4.0077306e-09 -7.6438399e-09 -1.8538521e-08 1.4159169e-08 -306.53437 0 Loop time of 0.773652 on 1 procs for 963 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.534321874 -306.534371463 -306.534371463 Force two-norm initial, final = 0.11538 2.94428e-11 Force max component initial, final = 0.0866622 2.19257e-11 Final line search alpha, max atom move = 1 2.19257e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67591 | 0.67591 | 0.67591 | 0.0 | 87.37 Neigh | 0.0045192 | 0.0045192 | 0.0045192 | 0.0 | 0.58 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 2.84 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.07025 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442763 -306.52553 -306.52553 -15.529248 -48.245563 -91.538126 93.195946 -306.52553 0 1442800 -306.52591 -306.52591 -2.5788628 -4.9792478 0.30795416 -3.0652948 -306.52591 0 1442900 -306.52593 -306.52593 -2.4360095 -3.0960639 -1.8028977 -2.409067 -306.52593 0 1443000 -306.52593 -306.52593 -0.29392703 0.15573314 -0.68238144 -0.3551328 -306.52593 0 1443100 -306.52593 -306.52593 -0.01909191 -0.077316348 0.018745062 0.0012955561 -306.52593 0 1443200 -306.52593 -306.52593 0.011475327 0.011498574 0.0096093373 0.01331807 -306.52593 0 1443244 -306.52593 -306.52593 0.00093990198 0.00087652532 0.001175185 0.00076799561 -306.52593 0 Loop time of 0.391286 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.525530225 -306.525927132 -306.525927132 Force two-norm initial, final = 0.179629 2.27676e-06 Force max component initial, final = 0.110218 1.38997e-06 Final line search alpha, max atom move = 1 1.38997e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33245 | 0.33245 | 0.33245 | 0.0 | 84.96 Neigh | 0.012941 | 0.012941 | 0.012941 | 0.0 | 3.31 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 2.94 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.03386 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1443244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443244 -306.50567 -306.50567 18.542697 -49.135909 -105.98156 210.74556 -306.50567 0 1443300 -306.50676 -306.50676 -3.1597667 -3.6343541 -0.42754635 -5.4173997 -306.50676 0 1443400 -306.50678 -306.50678 0.43434246 -0.48909406 0.82242129 0.96970017 -306.50678 0 1443500 -306.50678 -306.50678 0.66500931 0.39557254 0.20309793 1.3963574 -306.50678 0 1443600 -306.50678 -306.50678 1.5903998 1.6739164 1.2825172 1.8147658 -306.50678 0 1443700 -306.50678 -306.50678 0.1033134 0.036563449 0.10782743 0.16554933 -306.50678 0 1443800 -306.50678 -306.50678 0.20421306 0.24685522 -0.16010286 0.52588683 -306.50678 0 1443900 -306.50678 -306.50678 0.071837366 0.0060135641 0.033303061 0.17619547 -306.50678 0 1444000 -306.50678 -306.50678 -0.00024214857 -0.00018549858 2.5044519e-05 -0.00056599164 -306.50678 0 1444100 -306.50678 -306.50678 -7.3165075e-05 -3.3776189e-05 4.2111795e-06 -0.00018993022 -306.50678 0 1444200 -306.50678 -306.50678 -5.1674892e-09 5.4152268e-08 1.8886928e-08 -8.8541663e-08 -306.50678 0 1444223 -306.50678 -306.50678 -1.5429007e-08 5.4549411e-09 -8.4942364e-09 -4.3247727e-08 -306.50678 0 Loop time of 0.824672 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.50566956 -306.506781346 -306.506781346 Force two-norm initial, final = 0.307516 1.12823e-10 Force max component initial, final = 0.249237 5.11344e-11 Final line search alpha, max atom move = 1 5.11344e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71326 | 0.71326 | 0.71326 | 0.0 | 86.49 Neigh | 0.012009 | 0.012009 | 0.012009 | 0.0 | 1.46 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 2.87 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.11 Other | | 0.0746 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444223 -306.47913 -306.47913 59.214712 -12.321413 -113.38833 303.35388 -306.47913 0 1444300 -306.48096 -306.48096 -0.87125733 2.6777349 -5.6193262 0.32781925 -306.48096 0 1444400 -306.48098 -306.48098 -0.75946702 -1.9887346 -1.1367202 0.8470538 -306.48098 0 1444500 -306.48098 -306.48098 0.062440441 0.10159625 0.091073542 -0.0053484714 -306.48098 0 1444600 -306.48099 -306.48099 0.00038746672 0.013195016 -0.10346889 0.091436274 -306.48099 0 1444700 -306.48099 -306.48099 2.8608164e-05 -0.00016847433 5.1271706e-05 0.00020302712 -306.48099 0 1444800 -306.48099 -306.48099 2.0267973e-05 9.1420158e-05 -9.0689908e-05 6.0073667e-05 -306.48099 0 1444900 -306.48099 -306.48099 7.9074023e-09 -5.658061e-09 2.1584322e-08 7.7959454e-09 -306.48099 0 1445000 -306.48099 -306.48099 1.0903808e-08 1.3724044e-08 5.8639361e-09 1.3123443e-08 -306.48099 0 1445043 -306.48099 -306.48099 -3.1594096e-09 -4.5786197e-09 2.7487164e-10 -5.1744809e-09 -306.48099 0 Loop time of 0.745468 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 = -306.479128895 -306.480985024 -306.480985024 Force two-norm initial, final = 0.410617 1.189e-11 Force max component initial, final = 0.358779 6.1183e-12 Final line search alpha, max atom move = 1 6.1183e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62749 | 0.62749 | 0.62749 | 0.0 | 84.17 Neigh | 0.027954 | 0.027954 | 0.027954 | 0.0 | 3.75 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 2.98 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.11 Other | | 0.06683 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1445043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445043 -306.44997 -306.44997 108.66374 64.530894 -111.69113 373.15147 -306.44997 0 1445100 -306.4523 -306.4523 19.369411 26.58131 12.071156 19.455768 -306.4523 0 1445200 -306.45238 -306.45238 4.4108209 4.1506847 5.4736217 3.6081563 -306.45238 0 1445300 -306.45238 -306.45238 -1.0418601 -0.92725976 -0.95481823 -1.2435023 -306.45238 0 1445400 -306.45238 -306.45238 -0.054080867 -0.054290794 -0.061943342 -0.046008465 -306.45238 0 1445500 -306.45238 -306.45238 0.00018050913 -0.00032999153 -0.00050077648 0.0013722954 -306.45238 0 1445600 -306.45238 -306.45238 -8.0686947e-05 -0.00015421218 -0.00016710007 7.9251411e-05 -306.45238 0 1445700 -306.45238 -306.45238 -1.2813313e-06 -1.1482306e-06 -1.7335593e-06 -9.62204e-07 -306.45238 0 1445800 -306.45238 -306.45238 3.639408e-08 -3.1964085e-07 2.4724705e-07 1.8157604e-07 -306.45238 0 1445851 -306.45238 -306.45238 3.4100699e-10 -6.4533952e-10 -2.4741764e-09 4.1425369e-09 -306.45238 0 Loop time of 0.693843 on 1 procs for 808 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.449970866 -306.452380894 -306.452380894 Force two-norm initial, final = 0.495478 9.28325e-12 Force max component initial, final = 0.441378 4.89886e-12 Final line search alpha, max atom move = 1 4.89886e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59155 | 0.59155 | 0.59155 | 0.0 | 85.26 Neigh | 0.01963 | 0.01963 | 0.01963 | 0.0 | 2.83 Comm | 0.020373 | 0.020373 | 0.020373 | 0.0 | 2.94 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.11 Other | | 0.06142 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1445851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445851 -306.4814 -306.4814 -201.78688 -60.613456 -143.23651 -401.51067 -306.4814 0 1445900 -306.48354 -306.48354 -3.7452992 -12.34593 0.80508785 0.30494431 -306.48354 0 1446000 -306.48363 -306.48363 1.2715016 1.375345 1.174613 1.2645469 -306.48363 0 1446100 -306.48363 -306.48363 0.03337063 0.020363463 0.021208204 0.058540223 -306.48363 0 1446200 -306.48363 -306.48363 0.052589238 0.045555727 0.055540958 0.056671029 -306.48363 0 1446300 -306.48363 -306.48363 -0.00093682797 -0.00044729464 0.00054134391 -0.0029045332 -306.48363 0 1446400 -306.48363 -306.48363 3.1617982e-07 -2.3982675e-07 -8.3429698e-07 2.0226632e-06 -306.48363 0 1446500 -306.48363 -306.48363 -5.1952731e-09 -8.7836568e-08 3.0102499e-07 -2.2877424e-07 -306.48363 0 1446600 -306.48363 -306.48363 -1.081715e-08 -1.4876403e-08 -1.481912e-08 -2.7559265e-09 -306.48363 0 1446680 -306.48363 -306.48363 -7.4523972e-10 2.6212309e-09 -6.2918177e-10 -4.2277683e-09 -306.48363 0 Loop time of 0.715811 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.48140209 -306.483633362 -306.483633362 Force two-norm initial, final = 0.529045 6.37811e-12 Force max component initial, final = 0.475007 5.00199e-12 Final line search alpha, max atom move = 1 5.00199e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59393 | 0.59393 | 0.59393 | 0.0 | 82.97 Neigh | 0.03801 | 0.03801 | 0.03801 | 0.0 | 5.31 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 3.04 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.06126 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1446680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446680 -306.45023 -306.45023 157.342 151.01462 -97.010073 418.02147 -306.45023 0 1446700 -306.45244 -306.45244 34.163639 11.111188 59.474779 31.90495 -306.45244 0 1446800 -306.45279 -306.45279 -0.77203557 -8.3732873 -2.2708153 8.3279959 -306.45279 0 1446900 -306.4528 -306.4528 -0.29282373 -0.79369061 -0.15408319 0.06930261 -306.4528 0 1447000 -306.4528 -306.4528 -0.18596124 -0.18930288 -0.16961743 -0.19896341 -306.4528 0 1447043 -306.4528 -306.4528 0.0064942857 0.0076866746 0.0067455015 0.005050681 -306.4528 0 Loop time of 0.338871 on 1 procs for 363 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.450231046 -306.452798305 -306.452798305 Force two-norm initial, final = 0.563465 1.904e-05 Force max component initial, final = 0.49439 9.09192e-06 Final line search alpha, max atom move = 1 9.09192e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27332 | 0.27332 | 0.27332 | 0.0 | 80.66 Neigh | 0.025888 | 0.025888 | 0.025888 | 0.0 | 7.64 Comm | 0.010554 | 0.010554 | 0.010554 | 0.0 | 3.11 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.11 Other | | 0.02866 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1447043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447043 -306.42134 -306.42134 191.54978 221.6588 -77.706063 430.6966 -306.42134 0 1447100 -306.4238 -306.4238 -14.094977 -19.103475 -10.78482 -12.396637 -306.4238 0 1447200 -306.42386 -306.42386 1.1574875 1.2520619 -0.66004768 2.8804483 -306.42386 0 1447300 -306.42386 -306.42386 0.93877045 2.1532289 0.87438378 -0.21130139 -306.42386 0 1447400 -306.42386 -306.42386 0.25590531 1.4600934 -0.28455977 -0.40781769 -306.42386 0 1447500 -306.42386 -306.42386 0.038299371 -0.096370675 -0.093787968 0.30505676 -306.42386 0 1447600 -306.42386 -306.42386 0.18254248 0.29971496 0.24250796 0.0054045277 -306.42386 0 1447700 -306.42386 -306.42386 0.0043228738 0.0028003274 0.0078858099 0.0022824841 -306.42386 0 1447800 -306.42386 -306.42386 9.3294897e-05 -0.00052147761 0.0010268358 -0.00022547352 -306.42386 0 1447837 -306.42386 -306.42386 5.0286083e-07 -1.9240348e-06 -2.0562227e-05 2.3994844e-05 -306.42386 0 Loop time of 0.642642 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.421341603 -306.423863945 -306.423863945 Force two-norm initial, final = 0.602576 3.7591e-08 Force max component initial, final = 0.509499 2.83824e-08 Final line search alpha, max atom move = 1 2.83824e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55404 | 0.55404 | 0.55404 | 0.0 | 86.21 Neigh | 0.015096 | 0.015096 | 0.015096 | 0.0 | 2.35 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 2.79 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.10 Other | | 0.05479 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447837 -306.39638 -306.39638 215.61331 275.79738 -57.175414 428.21797 -306.39638 0 1447900 -306.39856 -306.39856 -2.5978114 -2.116951 -2.4066615 -3.2698217 -306.39856 0 1448000 -306.39864 -306.39864 0.034676143 0.41181202 -0.60064287 0.29285928 -306.39864 0 1448100 -306.39864 -306.39864 0.6769534 0.97517945 0.85306338 0.20261738 -306.39864 0 1448200 -306.39864 -306.39864 -0.15524128 0.67906269 0.25966993 -1.4044565 -306.39864 0 1448300 -306.39864 -306.39864 0.13081497 0.12412556 0.15780381 0.11051555 -306.39864 0 1448400 -306.39864 -306.39864 0.0035099274 0.0047312987 0.0039375558 0.0018609277 -306.39864 0 1448481 -306.39864 -306.39864 -8.9256687e-05 -0.00066304619 -0.00021981096 0.00061508708 -306.39864 0 Loop time of 0.571851 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.396375119 -306.398638012 -306.398638012 Force two-norm initial, final = 0.62402 1.71538e-06 Force max component initial, final = 0.50671 7.84625e-07 Final line search alpha, max atom move = 1 7.84625e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48571 | 0.48571 | 0.48571 | 0.0 | 84.94 Neigh | 0.018307 | 0.018307 | 0.018307 | 0.0 | 3.20 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 2.98 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.10 Other | | 0.05012 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1448481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448481 -306.37616 -306.37616 221.03497 289.43803 -40.625929 414.29281 -306.37616 0 1448500 -306.37764 -306.37764 -6.6760251 -5.395628 -1.3143292 -13.318118 -306.37764 0 1448600 -306.37801 -306.37801 2.4062948 3.9234948 4.222195 -0.92680532 -306.37801 0 1448700 -306.37802 -306.37802 -1.4582019 -0.64224561 -2.3777449 -1.3546153 -306.37802 0 1448800 -306.37802 -306.37802 -0.16100799 -0.26836985 -0.10717637 -0.10747774 -306.37802 0 1448900 -306.37802 -306.37802 -0.0047908987 0.014010237 -0.15323983 0.12485689 -306.37802 0 1449000 -306.37802 -306.37802 -0.068533691 -0.073644033 -0.065182025 -0.066775016 -306.37802 0 1449100 -306.37802 -306.37802 -0.0041258157 -0.0029809901 -0.0040239618 -0.0053724953 -306.37802 0 1449116 -306.37802 -306.37802 -0.0019720456 -0.0020704681 -0.0017292976 -0.002116371 -306.37802 0 Loop time of 0.603273 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 = -306.376160727 -306.378021805 -306.378021805 Force two-norm initial, final = 0.612675 4.27599e-06 Force max component initial, final = 0.49039 2.50508e-06 Final line search alpha, max atom move = 1 2.50508e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50058 | 0.50058 | 0.50058 | 0.0 | 82.98 Neigh | 0.032608 | 0.032608 | 0.032608 | 0.0 | 5.41 Comm | 0.01775 | 0.01775 | 0.01775 | 0.0 | 2.94 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.09 Other | | 0.05166 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1449116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449116 -306.36101 -306.36101 208.23579 259.88176 -21.214856 386.04046 -306.36101 0 1449200 -306.36234 -306.36234 1.9871115 1.6144745 1.1367804 3.2100797 -306.36234 0 1449300 -306.36238 -306.36238 -0.033404116 -0.11781902 -2.58178 2.5993866 -306.36238 0 1449400 -306.36238 -306.36238 -0.050486622 0.053672005 -0.095309735 -0.10982214 -306.36238 0 1449500 -306.36238 -306.36238 -0.00060884117 0.0016109484 -0.010174455 0.006736983 -306.36238 0 1449600 -306.36238 -306.36238 -2.4698157e-05 -3.4882355e-06 3.9225691e-06 -7.4528805e-05 -306.36238 0 1449627 -306.36238 -306.36238 -0.00010005804 -0.00010497799 -0.000109701 -8.5495122e-05 -306.36238 0 Loop time of 0.513898 on 1 procs for 511 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 = -306.361007329 -306.362378948 -306.362378948 Force two-norm initial, final = 0.559656 2.59885e-07 Force max component initial, final = 0.457103 1.2997e-07 Final line search alpha, max atom move = 1 1.2997e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41805 | 0.41805 | 0.41805 | 0.0 | 81.35 Neigh | 0.026617 | 0.026617 | 0.026617 | 0.0 | 5.18 Comm | 0.017576 | 0.017576 | 0.017576 | 0.0 | 3.42 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.05109 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1449627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449627 -306.35059 -306.35059 169.65369 181.20954 0.22061939 327.5309 -306.35059 0 1449700 -306.35137 -306.35137 -1.5404066 4.4964851 -6.2649876 -2.8527173 -306.35137 0 1449800 -306.3514 -306.3514 -0.72766991 -0.50545112 -0.99625307 -0.68130553 -306.3514 0 1449900 -306.3514 -306.3514 -0.056261259 -0.10301988 -0.018538082 -0.047225816 -306.3514 0 1450000 -306.3514 -306.3514 -0.12908565 -0.11450514 -0.14094792 -0.13180389 -306.3514 0 1450100 -306.3514 -306.3514 0.0010301299 -0.00019068105 0.0033886807 -0.00010760994 -306.3514 0 1450200 -306.3514 -306.3514 -1.3549834e-06 -9.5630762e-07 -2.5097474e-06 -5.9889522e-07 -306.3514 0 1450237 -306.3514 -306.3514 -5.1562525e-06 -9.1261252e-06 -4.0878191e-06 -2.2548133e-06 -306.3514 0 Loop time of 0.558558 on 1 procs for 610 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 = -306.350591568 -306.351401151 -306.351401151 Force two-norm initial, final = 0.447745 1.21682e-08 Force max component initial, final = 0.387951 1.08111e-08 Final line search alpha, max atom move = 1 1.08111e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47569 | 0.47569 | 0.47569 | 0.0 | 85.16 Neigh | 0.021405 | 0.021405 | 0.021405 | 0.0 | 3.83 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 2.75 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.10 Other | | 0.04544 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1450237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450237 -306.34383 -306.34383 110.8108 66.77009 21.877564 243.78474 -306.34383 0 1450300 -306.34414 -306.34414 0.27744353 -1.8936782 2.2608635 0.46514526 -306.34414 0 1450400 -306.34417 -306.34417 -0.073131681 0.56093032 -0.99184729 0.21152192 -306.34417 0 1450500 -306.34417 -306.34417 -0.40460614 -0.10974164 -0.68906299 -0.4150138 -306.34417 0 1450600 -306.34417 -306.34417 0.0049952196 0.8239208 0.59851034 -1.4074455 -306.34417 0 1450700 -306.34417 -306.34417 -0.00039064472 -0.00046191086 0.0016928741 -0.0024028974 -306.34417 0 1450800 -306.34417 -306.34417 -2.1528132e-05 -1.8327052e-05 -4.72916e-05 1.0342543e-06 -306.34417 0 1450857 -306.34417 -306.34417 8.8494923e-05 0.0001608859 3.6936141e-05 6.7662726e-05 -306.34417 0 Loop time of 0.557054 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343830419 -306.344174049 -306.344174049 Force two-norm initial, final = 0.302291 2.1838e-07 Force max component initial, final = 0.288834 1.9065e-07 Final line search alpha, max atom move = 1 1.9065e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47023 | 0.47023 | 0.47023 | 0.0 | 84.41 Neigh | 0.023365 | 0.023365 | 0.023365 | 0.0 | 4.19 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 2.85 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.04694 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1450857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450857 -306.33976 -306.33976 47.256844 -54.89938 43.382786 153.28713 -306.33976 0 1450900 -306.33987 -306.33987 3.4314447 1.5753534 2.940922 5.7780586 -306.33987 0 1451000 -306.33989 -306.33989 0.52536528 1.4177714 -0.54543185 0.70375631 -306.33989 0 1451100 -306.33989 -306.33989 0.35299798 0.51614342 0.26641192 0.27643859 -306.33989 0 1451200 -306.33989 -306.33989 0.11041532 0.1719034 0.072349365 0.086993188 -306.33989 0 1451300 -306.33989 -306.33989 -0.075194794 -0.19523534 0.06181348 -0.092162521 -306.33989 0 1451400 -306.33989 -306.33989 -0.0047388855 -0.01562742 0.0012708773 0.00013988577 -306.33989 0 1451500 -306.33989 -306.33989 -0.027678412 -0.017479883 -0.034755928 -0.030799426 -306.33989 0 1451600 -306.33989 -306.33989 9.7307388e-06 0.00039504091 -0.00021723154 -0.00014861716 -306.33989 0 1451700 -306.33989 -306.33989 2.3759313e-07 -4.9785921e-06 4.3492088e-06 1.3421627e-06 -306.33989 0 1451725 -306.33989 -306.33989 -2.0394384e-07 1.0515108e-07 -1.0108389e-06 2.9385633e-07 -306.33989 0 Loop time of 0.759737 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 = -306.339756329 -306.339888167 -306.339888167 Force two-norm initial, final = 0.20137 1.25982e-09 Force max component initial, final = 0.181646 1.1979e-09 Final line search alpha, max atom move = 1 1.1979e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65872 | 0.65872 | 0.65872 | 0.0 | 86.70 Neigh | 0.014178 | 0.014178 | 0.014178 | 0.0 | 1.87 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 2.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.09 Other | | 0.06511 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1451725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451725 -306.33817 -306.33817 -11.211897 -159.70871 63.696836 62.37618 -306.33817 0 1451800 -306.33836 -306.33836 1.5791568 3.1886637 0.38034958 1.1684571 -306.33836 0 1451900 -306.33836 -306.33836 0.58615139 0.42868381 0.27048051 1.0592898 -306.33836 0 1452000 -306.33836 -306.33836 0.66390881 0.449729 0.45158435 1.0904131 -306.33836 0 1452100 -306.33836 -306.33836 -0.81034495 -0.58706091 -1.3456081 -0.49836588 -306.33836 0 1452200 -306.33836 -306.33836 0.0072078173 -0.016078509 0.0081125211 0.029589439 -306.33836 0 1452300 -306.33836 -306.33836 -0.023501227 -0.01852116 0.025546662 -0.077529181 -306.33836 0 1452400 -306.33836 -306.33836 0.012726309 -0.034020891 0.020759241 0.051440576 -306.33836 0 1452500 -306.33836 -306.33836 0.00056405559 0.00033524538 0.00099042512 0.00036649626 -306.33836 0 1452600 -306.33836 -306.33836 1.0621316e-05 1.3439466e-05 5.6557714e-06 1.2768709e-05 -306.33836 0 1452648 -306.33836 -306.33836 -6.9045868e-08 1.008179e-09 -1.2300314e-07 -8.5142638e-08 -306.33836 0 Loop time of 0.792461 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.338171354 -306.33836205 -306.33836205 Force two-norm initial, final = 0.222343 2.37516e-10 Force max component initial, final = 0.189269 1.45748e-10 Final line search alpha, max atom move = 1 1.45748e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69392 | 0.69392 | 0.69392 | 0.0 | 87.57 Neigh | 0.0072453 | 0.0072453 | 0.0072453 | 0.0 | 0.91 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 2.75 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.10 Other | | 0.0686 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1452648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452648 -306.33963 -306.33963 -58.88998 -229.4704 80.149496 -27.349033 -306.33963 0 1452700 -306.3401 -306.3401 0.9576913 0.96918156 0.89934057 1.0045518 -306.3401 0 1452800 -306.34011 -306.34011 2.5861028 3.0670883 2.1452737 2.5459463 -306.34011 0 1452900 -306.34011 -306.34011 0.13123576 0.13279844 0.1302517 0.13065715 -306.34011 0 1453000 -306.34011 -306.34011 -0.0052437236 0.0094093332 0.00094823763 -0.026088742 -306.34011 0 1453100 -306.34011 -306.34011 -0.00018898291 -0.00019410994 -0.00020027693 -0.00017256187 -306.34011 0 1453200 -306.34011 -306.34011 -9.9987474e-07 -1.1177901e-06 -1.1881658e-06 -6.9366825e-07 -306.34011 0 1453300 -306.34011 -306.34011 -3.925805e-09 -1.8663652e-09 3.0179616e-09 -1.2929011e-08 -306.34011 0 1453342 -306.34011 -306.34011 -2.4247055e-09 2.8838225e-11 2.8753312e-10 -7.5904878e-09 -306.34011 0 Loop time of 0.871784 on 1 procs for 694 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 = -306.339632111 -306.340108436 -306.340108436 Force two-norm initial, final = 0.299398 1.01619e-11 Force max component initial, final = 0.271934 8.9939e-12 Final line search alpha, max atom move = 1 8.9939e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 88.19 Neigh | 0.0040851 | 0.0040851 | 0.0040851 | 0.0 | 0.47 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 2.02 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.08 Other | | 0.08045 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453342 -306.34526 -306.34526 -92.251191 -255.03744 92.070987 -113.78712 -306.34526 0 1453400 -306.34616 -306.34616 -13.067553 -7.2819692 -21.44188 -10.47881 -306.34616 0 1453500 -306.34618 -306.34618 -0.093111027 0.047704545 -0.03491994 -0.29211769 -306.34618 0 1453600 -306.34618 -306.34618 0.0021672998 -0.010407517 0.46844864 -0.45153922 -306.34618 0 1453700 -306.34618 -306.34618 -0.19324184 -0.17231309 -0.21793753 -0.18947488 -306.34618 0 1453800 -306.34618 -306.34618 0.0058002242 -0.020869834 0.051926671 -0.013656164 -306.34618 0 1453851 -306.34618 -306.34618 -7.7175481e-05 0.0021665934 -0.0037349445 0.0013368247 -306.34618 0 Loop time of 0.548589 on 1 procs for 509 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 = -306.345256639 -306.346181263 -306.346181263 Force two-norm initial, final = 0.361639 5.52835e-06 Force max component initial, final = 0.302195 4.42355e-06 Final line search alpha, max atom move = 1 4.42355e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45879 | 0.45879 | 0.45879 | 0.0 | 83.63 Neigh | 0.014901 | 0.014901 | 0.014901 | 0.0 | 2.72 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 2.52 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.06048 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1453851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453851 -306.35629 -306.35629 -109.24105 -237.94494 103.11007 -192.88828 -306.35629 0 1453900 -306.3577 -306.3577 -6.9031386 -7.1471799 12.97226 -26.534496 -306.3577 0 1454000 -306.35774 -306.35774 -1.1561952 2.0145896 -4.7931445 -0.69003055 -306.35774 0 1454100 -306.35774 -306.35774 -0.21443284 -0.25584648 -0.30183772 -0.08561431 -306.35774 0 1454200 -306.35774 -306.35774 -0.086549596 -0.1535344 -0.095011555 -0.011102833 -306.35774 0 1454300 -306.35774 -306.35774 0.0068122431 0.0068661449 0.013742185 -0.00017160059 -306.35774 0 1454400 -306.35774 -306.35774 -0.00020323122 -0.0008841988 -0.002519341 0.0027938462 -306.35774 0 1454500 -306.35774 -306.35774 -0.00082788927 -0.00089837585 -0.00067505962 -0.00091023235 -306.35774 0 1454600 -306.35774 -306.35774 -1.664759e-07 3.2480409e-07 -8.1325684e-06 7.3083367e-06 -306.35774 0 1454700 -306.35774 -306.35774 3.0940625e-10 2.8671103e-09 -3.9002208e-08 3.7063316e-08 -306.35774 0 1454730 -306.35774 -306.35774 6.2774095e-10 1.9087555e-09 3.9378144e-10 -4.1931411e-10 -306.35774 0 Loop time of 0.78045 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.356291771 -306.357740084 -306.357740084 Force two-norm initial, final = 0.399357 6.99221e-12 Force max component initial, final = 0.281887 2.26137e-12 Final line search alpha, max atom move = 1 2.26137e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67167 | 0.67167 | 0.67167 | 0.0 | 86.06 Neigh | 0.016084 | 0.016084 | 0.016084 | 0.0 | 2.06 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 2.93 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.10 Other | | 0.06885 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1454730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454730 -306.37322 -306.37322 -110.18038 -188.00433 115.45388 -257.99069 -306.37322 0 1454800 -306.37509 -306.37509 10.352858 0.31436497 23.927705 6.8165024 -306.37509 0 1454900 -306.37514 -306.37514 -0.20254051 0.81098509 -1.5254728 0.10686618 -306.37514 0 1455000 -306.37514 -306.37514 0.0013599555 -0.36358873 0.32663429 0.041034303 -306.37514 0 1455100 -306.37514 -306.37514 0.0050087489 0.0063195422 0.0059180215 0.002788683 -306.37514 0 1455200 -306.37514 -306.37514 1.7124468e-05 0.0003234126 -0.00025865423 -1.3384966e-05 -306.37514 0 1455237 -306.37514 -306.37514 -1.9054851e-05 9.0381366e-06 -4.3815525e-05 -2.2387163e-05 -306.37514 0 Loop time of 0.480359 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.373220282 -306.375140126 -306.375140126 Force two-norm initial, final = 0.420581 1.00542e-07 Force max component initial, final = 0.305557 5.18624e-08 Final line search alpha, max atom move = 1 5.18624e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40064 | 0.40064 | 0.40064 | 0.0 | 83.41 Neigh | 0.023733 | 0.023733 | 0.023733 | 0.0 | 4.94 Comm | 0.01414 | 0.01414 | 0.01414 | 0.0 | 2.94 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.10 Other | | 0.04127 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1455237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455237 -306.39541 -306.39541 -96.239776 -111.72958 122.62383 -299.61358 -306.39541 0 1455300 -306.39746 -306.39746 -7.1518892 5.0386968 -8.6274422 -17.866922 -306.39746 0 1455400 -306.39756 -306.39756 -0.67577248 -0.091068091 -0.54577251 -1.3904768 -306.39756 0 1455500 -306.39756 -306.39756 -0.67323545 -1.0443438 -0.11543778 -0.85992473 -306.39756 0 1455600 -306.39756 -306.39756 0.0061015799 0.013550298 -0.074527081 0.079281523 -306.39756 0 1455700 -306.39756 -306.39756 -0.012308792 -0.01247837 0.033254698 -0.057702703 -306.39756 0 1455800 -306.39756 -306.39756 -0.013525114 0.00089132277 -0.020973802 -0.020492863 -306.39756 0 1455900 -306.39756 -306.39756 -0.0012583793 -0.0016020772 -0.00036852307 -0.0018045375 -306.39756 0 1456000 -306.39756 -306.39756 9.9678331e-06 9.6724351e-06 9.7975353e-06 1.0433529e-05 -306.39756 0 1456100 -306.39756 -306.39756 7.9262095e-10 -8.6867313e-10 2.0754387e-09 1.1710973e-09 -306.39756 0 1456185 -306.39756 -306.39756 -2.4981696e-10 -2.0020224e-09 -2.3664714e-10 1.4892187e-09 -306.39756 0 Loop time of 1.05823 on 1 procs for 948 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 = -306.395405562 -306.397560837 -306.397560837 Force two-norm initial, final = 0.424225 4.09159e-12 Force max component initial, final = 0.354754 2.37005e-12 Final line search alpha, max atom move = 1 2.37005e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8824 | 0.8824 | 0.8824 | 0.0 | 83.38 Neigh | 0.058261 | 0.058261 | 0.058261 | 0.0 | 5.51 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 2.58 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.09 Other | | 0.08906 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1456185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456185 -306.42104 -306.42104 -72.394183 -28.693562 119.97223 -308.46122 -306.42104 0 1456200 -306.42254 -306.42254 -62.63661 -7.3434874 -114.79275 -65.773596 -306.42254 0 1456300 -306.42301 -306.42301 0.93762924 1.0647277 0.71739888 1.0307612 -306.42301 0 1456400 -306.42302 -306.42302 -0.84076767 -2.4050986 -1.6473136 1.5301091 -306.42302 0 1456500 -306.42302 -306.42302 -0.10346131 -0.16970108 0.072508822 -0.21319166 -306.42302 0 1456600 -306.42302 -306.42302 -0.52253574 -0.36908437 -0.72119933 -0.47732351 -306.42302 0 1456700 -306.42302 -306.42302 -9.7164193e-06 0.0020821052 -0.0023358882 0.00022463381 -306.42302 0 1456800 -306.42302 -306.42302 5.9109423e-05 0.00013410979 -0.00011232697 0.00015554545 -306.42302 0 1456900 -306.42302 -306.42302 -1.6361752e-06 1.2426028e-05 -2.6637762e-06 -1.4670778e-05 -306.42302 0 1456973 -306.42302 -306.42302 3.1389669e-07 3.3015848e-07 2.9750288e-07 3.140287e-07 -306.42302 0 Loop time of 0.792926 on 1 procs for 788 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 = -306.421036601 -306.423024733 -306.423024733 Force two-norm initial, final = 0.409724 6.52976e-10 Force max component initial, final = 0.365127 3.90705e-10 Final line search alpha, max atom move = 1 3.90705e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67127 | 0.67127 | 0.67127 | 0.0 | 84.66 Neigh | 0.032142 | 0.032142 | 0.032142 | 0.0 | 4.05 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 2.80 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.12 Other | | 0.06623 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1456973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456973 -306.44668 -306.44668 -48.721932 25.757116 106.83967 -278.76258 -306.44668 0 1457000 -306.44786 -306.44786 -4.9464604 -7.6564248 6.0740683 -13.257025 -306.44786 0 1457100 -306.44808 -306.44808 0.38188485 -2.5454618 4.0254823 -0.33436596 -306.44808 0 1457200 -306.44809 -306.44809 -0.64476916 -0.59169809 -0.86147467 -0.48113472 -306.44809 0 1457300 -306.44809 -306.44809 -0.17964736 -0.099379901 -0.24180516 -0.19775701 -306.44809 0 1457400 -306.44809 -306.44809 0.04321676 -0.10734073 0.085776367 0.15121464 -306.44809 0 1457488 -306.44809 -306.44809 -0.0039772045 -0.0036345469 -0.0046390312 -0.0036580354 -306.44809 0 Loop time of 0.478314 on 1 procs for 515 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.446676858 -306.448086833 -306.448086833 Force two-norm initial, final = 0.366703 8.29767e-06 Force max component initial, final = 0.32989 5.48757e-06 Final line search alpha, max atom move = 1 5.48757e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 83.09 Neigh | 0.025744 | 0.025744 | 0.025744 | 0.0 | 5.38 Comm | 0.014388 | 0.014388 | 0.014388 | 0.0 | 3.01 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.10 Other | | 0.04022 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1457488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457488 -306.46751 -306.46751 -23.248326 49.914057 86.201973 -205.86101 -306.46751 0 1457500 -306.46792 -306.46792 7.2049919 -19.780035 28.922511 12.4725 -306.46792 0 1457600 -306.46813 -306.46813 -0.4159232 -0.53413153 -0.24377524 -0.46986284 -306.46813 0 1457700 -306.46814 -306.46814 0.0099521566 -0.0030114874 -0.012398717 0.045266674 -306.46814 0 1457800 -306.46814 -306.46814 0.0030155026 0.0092551136 -0.0055754365 0.0053668305 -306.46814 0 1457886 -306.46814 -306.46814 -0.0017686015 -0.0015835957 -0.0035448154 -0.00017739334 -306.46814 0 Loop time of 0.398172 on 1 procs for 398 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 = -306.467507121 -306.468136247 -306.468136247 Force two-norm initial, final = 0.276846 6.46808e-06 Force max component initial, final = 0.243571 4.19304e-06 Final line search alpha, max atom move = 1 4.19304e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32686 | 0.32686 | 0.32686 | 0.0 | 82.09 Neigh | 0.024026 | 0.024026 | 0.024026 | 0.0 | 6.03 Comm | 0.012313 | 0.012313 | 0.012313 | 0.0 | 3.09 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.09 Other | | 0.03452 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1457886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457886 -306.47895 -306.47895 7.4831956 56.872553 61.803707 -96.226673 -306.47895 0 1457900 -306.47902 -306.47902 -2.5964525 4.7257739 0.5513281 -13.066459 -306.47902 0 1458000 -306.47904 -306.47904 -0.37897618 -0.33092708 -0.15022689 -0.65577458 -306.47904 0 1458100 -306.47905 -306.47905 -0.18792542 -0.21605687 -0.19442729 -0.1532921 -306.47905 0 1458200 -306.47905 -306.47905 -0.32205147 -0.48540267 -0.3083368 -0.17241494 -306.47905 0 1458300 -306.47905 -306.47905 -0.012151912 0.0043856578 -0.027542595 -0.013298799 -306.47905 0 1458400 -306.47905 -306.47905 0.017860051 0.023451263 0.013307103 0.016821786 -306.47905 0 1458500 -306.47905 -306.47905 1.3217137e-05 8.760302e-06 5.1213876e-06 2.576972e-05 -306.47905 0 1458600 -306.47905 -306.47905 2.866571e-05 1.8909851e-05 3.5253454e-05 3.1833825e-05 -306.47905 0 1458700 -306.47905 -306.47905 1.4944612e-08 1.1668626e-08 2.2584435e-08 1.0580774e-08 -306.47905 0 1458755 -306.47905 -306.47905 -6.9983201e-09 -1.3275433e-08 1.2214741e-08 -1.9934268e-08 -306.47905 0 Loop time of 0.806731 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 = -306.478950556 -306.479045634 -306.479045634 Force two-norm initial, final = 0.15222 3.27391e-11 Force max component initial, final = 0.113841 2.35874e-11 Final line search alpha, max atom move = 1 2.35874e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69397 | 0.69397 | 0.69397 | 0.0 | 86.02 Neigh | 0.015613 | 0.015613 | 0.015613 | 0.0 | 1.94 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 2.91 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.11 Other | | 0.07261 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1458755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458755 -306.47862 -306.47862 37.850981 49.046366 35.836368 28.670209 -306.47862 0 1458800 -306.4788 -306.4788 4.6325015 3.6823253 5.797087 4.4180922 -306.4788 0 1458900 -306.47881 -306.47881 0.1235389 -0.20937977 0.63977472 -0.059778258 -306.47881 0 1459000 -306.47881 -306.47881 0.11851398 0.0028984768 0.21622825 0.13641523 -306.47881 0 1459100 -306.47881 -306.47881 0.12919518 0.24725972 -0.16166971 0.30199553 -306.47881 0 1459200 -306.47881 -306.47881 0.0038889435 0.08270626 -0.15277545 0.081736024 -306.47881 0 1459300 -306.47881 -306.47881 0.0001128661 7.5962666e-05 8.7105942e-05 0.00017552968 -306.47881 0 1459400 -306.47881 -306.47881 2.0184712e-05 5.6114495e-05 -0.00014589314 0.00015033278 -306.47881 0 1459500 -306.47881 -306.47881 -6.9911241e-08 7.0044621e-07 -1.0362082e-07 -8.0655911e-07 -306.47881 0 1459600 -306.47881 -306.47881 -2.922562e-09 -3.1693041e-09 -2.2416003e-09 -3.3567816e-09 -306.47881 0 1459693 -306.47881 -306.47881 8.4786763e-10 2.5637745e-09 -1.7181987e-09 1.6980271e-09 -306.47881 0 Loop time of 0.873426 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.478621008 -306.478805444 -306.478805444 Force two-norm initial, final = 0.0936114 5.00351e-12 Force max component initial, final = 0.0580235 3.03318e-12 Final line search alpha, max atom move = 1 3.03318e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76052 | 0.76052 | 0.76052 | 0.0 | 87.07 Neigh | 0.0063906 | 0.0063906 | 0.0063906 | 0.0 | 0.73 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 2.89 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.08022 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1459693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459693 -306.46724 -306.46724 61.251268 31.206794 9.0380295 143.50898 -306.46724 0 1459700 -306.46787 -306.46787 27.789192 26.836318 40.872208 15.659051 -306.46787 0 1459800 -306.4681 -306.4681 0.039711504 0.42454404 -0.33185599 0.026446462 -306.4681 0 1459900 -306.4681 -306.4681 -0.40942226 -0.60738313 -0.22266203 -0.39822163 -306.4681 0 1460000 -306.4681 -306.4681 -0.077417731 -0.15454101 0.17472115 -0.25243334 -306.4681 0 1460100 -306.4681 -306.4681 -0.0087757286 0.067562728 -0.10302432 0.0091344074 -306.4681 0 1460200 -306.4681 -306.4681 0.034640286 0.032315512 0.027395178 0.044210169 -306.4681 0 1460300 -306.4681 -306.4681 -0.010435535 0.0015197253 -0.019885177 -0.012941152 -306.4681 0 1460316 -306.4681 -306.4681 -7.066706e-05 0.0053732938 -0.0086357566 0.0030504616 -306.4681 0 Loop time of 0.651725 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.467241894 -306.468098388 -306.468098388 Force two-norm initial, final = 0.200512 2.50321e-05 Force max component initial, final = 0.169788 1.02187e-05 Final line search alpha, max atom move = 1 1.02187e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54578 | 0.54578 | 0.54578 | 0.0 | 83.74 Neigh | 0.025971 | 0.025971 | 0.025971 | 0.0 | 3.99 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 2.99 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.10 Other | | 0.05968 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1460316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460316 -306.4479 -306.4479 74.124936 9.9908196 -17.991907 230.3759 -306.4479 0 1460400 -306.44961 -306.44961 -10.136714 9.0913622 -30.352017 -9.1494856 -306.44961 0 1460500 -306.44962 -306.44962 -0.12123276 -0.10743319 -0.093451273 -0.16281382 -306.44962 0 1460600 -306.44962 -306.44962 -0.039804614 -0.075881375 -0.040822941 -0.0027095254 -306.44962 0 1460700 -306.44962 -306.44962 0.054550011 -0.023255863 0.20061947 -0.013713577 -306.44962 0 1460800 -306.44962 -306.44962 0.011721026 0.01145212 0.00076460324 0.022946355 -306.44962 0 1460900 -306.44962 -306.44962 -7.1211641e-06 -2.0789064e-05 1.3531177e-05 -1.4105606e-05 -306.44962 0 1461000 -306.44962 -306.44962 5.3137773e-07 7.0181588e-08 8.7799376e-07 6.4595784e-07 -306.44962 0 1461100 -306.44962 -306.44962 2.5755728e-09 1.4648098e-09 2.0268605e-09 4.235048e-09 -306.44962 0 1461200 -306.44962 -306.44962 2.8688588e-09 -4.6523397e-11 3.5704406e-09 5.0826591e-09 -306.44962 0 1461207 -306.44962 -306.44962 -8.6707915e-09 -7.9137353e-09 -1.7703844e-08 -3.9479514e-10 -306.44962 0 Loop time of 0.853853 on 1 procs for 891 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.447896262 -306.449621319 -306.449621319 Force two-norm initial, final = 0.307458 2.41041e-11 Force max component initial, final = 0.2726 2.09535e-11 Final line search alpha, max atom move = 1 2.09535e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72111 | 0.72111 | 0.72111 | 0.0 | 84.45 Neigh | 0.029642 | 0.029642 | 0.029642 | 0.0 | 3.47 Comm | 0.025466 | 0.025466 | 0.025466 | 0.0 | 2.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.10 Other | | 0.07663 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 63 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 : 1461207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461207 -306.42443 -306.42443 77.516334 -7.7167579 -43.989259 284.25502 -306.42443 0 1461300 -306.42681 -306.42681 -10.646243 -11.851281 -12.422083 -7.6653654 -306.42681 0 1461400 -306.42682 -306.42682 0.0012307952 0.13787621 -0.15933309 0.025149271 -306.42682 0 1461500 -306.42682 -306.42682 0.21723448 0.26583873 0.17434752 0.21151719 -306.42682 0 1461600 -306.42682 -306.42682 -0.00059354398 -0.0021867564 0.00044722573 -4.1101262e-05 -306.42682 0 1461700 -306.42682 -306.42682 0.011158304 0.0075095251 0.012072488 0.013892899 -306.42682 0 1461800 -306.42682 -306.42682 -6.8277743e-06 8.653074e-07 5.2761238e-06 -2.6624754e-05 -306.42682 0 1461900 -306.42682 -306.42682 -2.2191569e-06 1.744358e-06 -1.8717518e-05 1.0315689e-05 -306.42682 0 1462000 -306.42682 -306.42682 2.8872162e-08 4.5749673e-08 2.722102e-08 1.3645793e-08 -306.42682 0 1462097 -306.42682 -306.42682 8.4495045e-09 -1.1542379e-08 1.5196073e-08 2.1694819e-08 -306.42682 0 Loop time of 0.841236 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.424427165 -306.426822306 -306.426822306 Force two-norm initial, final = 0.379043 3.46355e-11 Force max component initial, final = 0.336414 2.56711e-11 Final line search alpha, max atom move = 1 2.56711e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72019 | 0.72019 | 0.72019 | 0.0 | 85.61 Neigh | 0.020641 | 0.020641 | 0.020641 | 0.0 | 2.45 Comm | 0.024073 | 0.024073 | 0.024073 | 0.0 | 2.86 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.10 Other | | 0.0753 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1462097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462097 -306.40018 -306.40018 79.507767 -7.9759087 -66.634173 313.13338 -306.40018 0 1462100 -306.40054 -306.40054 286.17147 200.19125 175.85859 482.46457 -306.40054 0 1462200 -306.40288 -306.40288 0.068238833 -0.43306279 0.97578391 -0.33800462 -306.40288 0 1462300 -306.40289 -306.40289 0.48318591 0.068139685 1.3326211 0.048796979 -306.40289 0 1462400 -306.40289 -306.40289 0.92546793 0.63012126 1.4531111 0.69317145 -306.40289 0 1462500 -306.40289 -306.40289 0.079098577 0.11837802 -0.017437169 0.13635488 -306.40289 0 1462600 -306.40289 -306.40289 0.092652099 0.2314661 0.071476606 -0.024986404 -306.40289 0 1462700 -306.40289 -306.40289 0.10650634 0.12026308 0.07993864 0.11931729 -306.40289 0 1462800 -306.40289 -306.40289 0.0032157465 0.20332346 -0.13036358 -0.06331264 -306.40289 0 1462856 -306.40289 -306.40289 0.00532873 0.0043353085 0.0049187924 0.006732089 -306.40289 0 Loop time of 0.723565 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.400179871 -306.402892377 -306.402892377 Force two-norm initial, final = 0.419134 1.37207e-05 Force max component initial, final = 0.370662 7.96735e-06 Final line search alpha, max atom move = 1 7.96735e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60785 | 0.60785 | 0.60785 | 0.0 | 84.01 Neigh | 0.029032 | 0.029032 | 0.029032 | 0.0 | 4.01 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.10 Other | | 0.06474 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1462856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462856 -306.37736 -306.37736 94.114226 31.767897 -82.606314 333.1811 -306.37736 0 1462900 -306.38003 -306.38003 12.018551 4.2843498 33.849119 -2.0778147 -306.38003 0 1463000 -306.38012 -306.38012 -2.078159 -2.5590222 -1.956611 -1.7188439 -306.38012 0 1463100 -306.38013 -306.38013 -1.1653598 -0.32017242 -1.132815 -2.0430919 -306.38013 0 1463200 -306.38013 -306.38013 -0.45440927 -0.70203203 -0.084565125 -0.57663065 -306.38013 0 1463300 -306.38013 -306.38013 0.027777026 0.033147008 0.021101443 0.029082626 -306.38013 0 1463400 -306.38013 -306.38013 -0.0022578368 -0.0019387749 -0.0026974655 -0.00213727 -306.38013 0 1463500 -306.38013 -306.38013 3.9179004e-06 3.0705395e-06 4.5051624e-06 4.1779995e-06 -306.38013 0 1463600 -306.38013 -306.38013 2.9210344e-08 1.4936942e-08 2.5188535e-07 -1.7919126e-07 -306.38013 0 1463700 -306.38013 -306.38013 1.3133573e-08 1.9438769e-08 -1.5177472e-09 2.1479697e-08 -306.38013 0 1463750 -306.38013 -306.38013 -2.2780143e-09 -1.0969681e-09 -1.3344831e-09 -4.4025918e-09 -306.38013 0 Loop time of 0.903211 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.377364069 -306.380126857 -306.380126857 Force two-norm initial, final = 0.4464 5.80515e-12 Force max component initial, final = 0.394469 5.21153e-12 Final line search alpha, max atom move = 1 5.21153e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7512 | 0.7512 | 0.7512 | 0.0 | 83.17 Neigh | 0.042637 | 0.042637 | 0.042637 | 0.0 | 4.72 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 3.03 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.10 Other | | 0.08097 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1463750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463750 -306.35718 -306.35718 116.67354 91.07322 -88.52568 347.47308 -306.35718 0 1463800 -306.35968 -306.35968 6.9180284 6.5796329 6.5502608 7.6241915 -306.35968 0 1463900 -306.35979 -306.35979 1.6035745 2.1059832 0.82439919 1.8803412 -306.35979 0 1464000 -306.35979 -306.35979 0.74040564 0.77414982 1.1099832 0.33708393 -306.35979 0 1464100 -306.35979 -306.35979 0.25461902 0.20455783 0.27119316 0.28810608 -306.35979 0 1464200 -306.35979 -306.35979 -0.017221092 -0.012663092 -0.020955929 -0.018044255 -306.35979 0 1464300 -306.35979 -306.35979 0.00024367171 -0.00018256441 0.00018965036 0.00072392918 -306.35979 0 1464400 -306.35979 -306.35979 0.00014963576 0.00015053076 0.0001310887 0.00016728783 -306.35979 0 1464456 -306.35979 -306.35979 -1.4720697e-09 -7.1003206e-09 -1.2459427e-07 1.2727839e-07 -306.35979 0 Loop time of 0.663964 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -306.357182867 -306.359790755 -306.359790755 Force two-norm initial, final = 0.471447 3.66723e-09 Force max component initial, final = 0.411477 8.04661e-10 Final line search alpha, max atom move = 0.5 4.0233e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55479 | 0.55479 | 0.55479 | 0.0 | 83.56 Neigh | 0.03086 | 0.03086 | 0.03086 | 0.0 | 4.65 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 3.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.05741 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1464456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464456 -306.34018 -306.34018 136.08814 142.88588 -85.164234 350.54278 -306.34018 0 1464500 -306.34232 -306.34232 -4.9246813 7.7355576 -18.072091 -4.4375105 -306.34232 0 1464600 -306.34246 -306.34246 13.859294 12.597659 18.098359 10.881864 -306.34246 0 1464700 -306.34246 -306.34246 0.19231613 0.10034283 0.1373994 0.33920614 -306.34246 0 1464800 -306.34246 -306.34246 0.027418025 -0.094047345 0.037828674 0.13847275 -306.34246 0 1464900 -306.34246 -306.34246 0.014791268 -0.041474749 0.0014951093 0.084353442 -306.34246 0 1464986 -306.34246 -306.34246 -1.4054133e-05 0.00062230832 6.4267916e-05 -0.00072873864 -306.34246 0 Loop time of 0.54515 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 = -306.340180433 -306.342463515 -306.342463515 Force two-norm initial, final = 0.486593 3.6499e-06 Force max component initial, final = 0.415209 8.63094e-07 Final line search alpha, max atom move = 1 8.63094e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46788 | 0.46788 | 0.46788 | 0.0 | 85.83 Neigh | 0.0090952 | 0.0090952 | 0.0090952 | 0.0 | 1.67 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 2.95 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.05144 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464986 -306.32666 -306.32666 152.32504 180.62506 -73.393271 349.74332 -306.32666 0 1465000 -306.32817 -306.32817 -12.439342 7.9711192 -32.775249 -12.513896 -306.32817 0 1465100 -306.32856 -306.32856 -0.61883063 -0.062757171 -3.7311534 1.9374187 -306.32856 0 1465200 -306.32856 -306.32856 -0.6448251 0.66646005 -2.0287797 -0.57215568 -306.32856 0 1465300 -306.32856 -306.32856 -0.16499432 -0.15700457 -0.39356086 0.055582472 -306.32856 0 1465400 -306.32856 -306.32856 -0.011088692 -0.009040956 -0.018852933 -0.0053721878 -306.32856 0 1465500 -306.32856 -306.32856 5.3138934e-05 2.76581e-05 -7.7614439e-05 0.00020937314 -306.32856 0 1465600 -306.32856 -306.32856 9.0089981e-07 1.5199947e-06 7.0585638e-07 4.7684832e-07 -306.32856 0 1465604 -306.32856 -306.32856 -1.3434956e-07 1.3396706e-07 4.6549366e-07 -1.0025094e-06 -306.32856 0 Loop time of 0.600257 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.326657385 -306.328563989 -306.328563989 Force two-norm initial, final = 0.49471 1.3336e-09 Force max component initial, final = 0.414367 1.18768e-09 Final line search alpha, max atom move = 1 1.18768e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51263 | 0.51263 | 0.51263 | 0.0 | 85.40 Neigh | 0.014652 | 0.014652 | 0.014652 | 0.0 | 2.44 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 2.94 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.10 Other | | 0.05455 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1465604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465604 -306.31714 -306.31714 165.17883 205.74101 -55.061013 344.85649 -306.31714 0 1465700 -306.31864 -306.31864 -1.2725731 -0.33063427 -2.5284887 -0.9585963 -306.31864 0 1465800 -306.31866 -306.31866 -1.0927233 -1.4775692 -1.0384956 -0.7621051 -306.31866 0 1465900 -306.31866 -306.31866 -0.28945866 -0.18356251 -0.42884952 -0.25596396 -306.31866 0 1465945 -306.31866 -306.31866 0.0092890885 0.0082335647 0.011861485 0.0077722159 -306.31866 0 Loop time of 0.360415 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.317139931 -306.318660858 -306.318660858 Force two-norm initial, final = 0.494468 4.96323e-05 Force max component initial, final = 0.408688 1.40642e-05 Final line search alpha, max atom move = 1 1.40642e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29468 | 0.29468 | 0.29468 | 0.0 | 81.76 Neigh | 0.02256 | 0.02256 | 0.02256 | 0.0 | 6.26 Comm | 0.010767 | 0.010767 | 0.010767 | 0.0 | 2.99 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.10 Other | | 0.03199 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1465945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465945 -306.31161 -306.31161 160.39619 204.41483 -37.322764 314.09652 -306.31161 0 1466000 -306.31261 -306.31261 -1.5176133 -3.4338428 4.8947055 -6.0137025 -306.31261 0 1466100 -306.31267 -306.31267 -1.9174144 4.7158616 -4.1416867 -6.3264182 -306.31267 0 1466200 -306.31267 -306.31267 -0.13637295 0.20398345 -0.62565101 0.012548717 -306.31267 0 1466300 -306.31267 -306.31267 0.0046010475 0.0046469247 0.004599019 0.0045571987 -306.31267 0 1466400 -306.31267 -306.31267 2.5880187e-06 2.7826051e-06 2.3877373e-06 2.5937136e-06 -306.31267 0 1466500 -306.31267 -306.31267 3.9511117e-08 7.7493505e-08 1.5830677e-08 2.520917e-08 -306.31267 0 1466600 -306.31267 -306.31267 7.7849174e-09 6.0625244e-09 8.1236425e-09 9.1685854e-09 -306.31267 0 1466694 -306.31267 -306.31267 1.7949214e-10 1.2372391e-09 2.8076907e-09 -3.5064533e-09 -306.31267 0 Loop time of 0.728713 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311610104 -306.312669873 -306.312669873 Force two-norm initial, final = 0.455565 5.9693e-12 Force max component initial, final = 0.372341 4.15662e-12 Final line search alpha, max atom move = 1 4.15662e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61603 | 0.61603 | 0.61603 | 0.0 | 84.54 Neigh | 0.023768 | 0.023768 | 0.023768 | 0.0 | 3.26 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 3.00 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.06622 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1466694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466694 -306.30878 -306.30878 129.91329 161.24821 -23.58891 252.08057 -306.30878 0 1466700 -306.30909 -306.30909 -96.469576 -96.927494 -168.2004 -24.280829 -306.30909 0 1466800 -306.30935 -306.30935 1.6553119 22.921998 -5.8779586 -12.078104 -306.30935 0 1466900 -306.30936 -306.30936 -1.1870126 -0.1801046 -2.6103236 -0.77060968 -306.30936 0 1467000 -306.30936 -306.30936 -0.10536517 -0.05911026 -0.043166344 -0.21381891 -306.30936 0 1467100 -306.30936 -306.30936 -0.30239825 -0.40330747 -0.23836 -0.26552729 -306.30936 0 1467127 -306.30936 -306.30936 0.00079611281 0.0014845204 -0.0014189249 0.0023227429 -306.30936 0 Loop time of 0.450226 on 1 procs for 433 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308779071 -306.309355962 -306.309355962 Force two-norm initial, final = 0.361081 9.95853e-06 Force max component initial, final = 0.298905 2.75416e-06 Final line search alpha, max atom move = 1 2.75416e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36677 | 0.36677 | 0.36677 | 0.0 | 81.46 Neigh | 0.030129 | 0.030129 | 0.030129 | 0.0 | 6.69 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 3.00 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.09 Other | | 0.03929 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467127 -306.30712 -306.30712 86.105337 92.225473 -9.6478065 175.73834 -306.30712 0 1467200 -306.30733 -306.30733 -7.8785357 -3.174189 0.14805298 -20.609471 -306.30733 0 1467300 -306.30734 -306.30734 1.0929823 1.137938 1.0717532 1.0692558 -306.30734 0 1467400 -306.30734 -306.30734 0.80403293 0.46748415 1.569948 0.37466662 -306.30734 0 1467500 -306.30734 -306.30734 0.098270827 0.088096607 0.12663981 0.080076061 -306.30734 0 1467600 -306.30734 -306.30734 -0.013409564 -0.0022437013 0.0045578919 -0.042542883 -306.30734 0 1467700 -306.30734 -306.30734 -0.0001948011 -0.0068176846 -0.009785066 0.016018347 -306.30734 0 1467800 -306.30734 -306.30734 0.00027452271 -0.0026667163 0.00081117207 0.0026791124 -306.30734 0 1467900 -306.30734 -306.30734 -0.00044920096 -0.00041120288 -0.00044769611 -0.00048870389 -306.30734 0 1468000 -306.30734 -306.30734 -1.0877885e-07 -3.3699608e-07 4.3569338e-08 -3.2909797e-08 -306.30734 0 1468087 -306.30734 -306.30734 -1.62276e-08 -1.7082209e-08 -8.4852522e-09 -2.3115339e-08 -306.30734 0 Loop time of 0.918551 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 = -306.307119138 -306.307338376 -306.307338376 Force two-norm initial, final = 0.237721 3.72929e-11 Force max component initial, final = 0.208427 2.74141e-11 Final line search alpha, max atom move = 1 2.74141e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78934 | 0.78934 | 0.78934 | 0.0 | 85.93 Neigh | 0.019591 | 0.019591 | 0.019591 | 0.0 | 2.13 Comm | 0.026516 | 0.026516 | 0.026516 | 0.0 | 2.89 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.10 Other | | 0.08199 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 1468087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468087 -306.30587 -306.30587 35.984193 12.215586 4.4832804 91.253714 -306.30587 0 1468100 -306.30589 -306.30589 5.645402 5.8221743 5.8568237 5.2572079 -306.30589 0 1468200 -306.30591 -306.30591 -0.031533826 0.33438758 -0.50573373 0.076744663 -306.30591 0 1468300 -306.30591 -306.30591 0.027377168 0.040489458 0.063272763 -0.021630716 -306.30591 0 1468400 -306.30591 -306.30591 0.055809842 0.064038136 0.078138389 0.025253 -306.30591 0 1468500 -306.30591 -306.30591 8.5752061e-05 0.0015302926 -0.00061064273 -0.00066239363 -306.30591 0 1468600 -306.30591 -306.30591 1.8336565e-06 -1.2556871e-05 1.1145722e-05 6.912118e-06 -306.30591 0 1468700 -306.30591 -306.30591 1.0716571e-07 1.3024365e-07 7.9226538e-08 1.1202692e-07 -306.30591 0 1468715 -306.30591 -306.30591 -2.5217841e-08 1.0660553e-07 -2.2190013e-07 3.9641077e-08 -306.30591 0 Loop time of 0.634347 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305867257 -306.305914102 -306.305914102 Force two-norm initial, final = 0.11026 2.97724e-10 Force max component initial, final = 0.108243 2.63234e-10 Final line search alpha, max atom move = 1 2.63234e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53723 | 0.53723 | 0.53723 | 0.0 | 84.69 Neigh | 0.020288 | 0.020288 | 0.020288 | 0.0 | 3.20 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 2.92 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.11 Other | | 0.05752 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1468715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468715 -306.30519 -306.30519 -13.666264 -62.865226 18.898527 2.9679075 -306.30519 0 1468800 -306.30527 -306.30527 -0.43340767 -0.085172752 -0.7062317 -0.50881857 -306.30527 0 1468900 -306.30527 -306.30527 -0.85056774 -1.4222046 -0.29122002 -0.83827862 -306.30527 0 1469000 -306.30527 -306.30527 -0.45010279 -0.46931061 -0.023019658 -0.8579781 -306.30527 0 1469100 -306.30528 -306.30528 -0.081443543 0.29741561 -0.22125288 -0.32049336 -306.30528 0 1469200 -306.30528 -306.30528 -0.019896274 -0.019848414 -0.022275184 -0.017565225 -306.30528 0 1469300 -306.30528 -306.30528 -0.0017389976 -0.002415203 -0.0016753546 -0.0011264353 -306.30528 0 1469400 -306.30528 -306.30528 -0.0088330935 -0.0085161604 -0.010901653 -0.0070814667 -306.30528 0 1469487 -306.30528 -306.30528 4.673273e-07 -1.5336409e-06 -3.9925227e-06 6.9281456e-06 -306.30528 0 Loop time of 0.731717 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305188057 -306.305275165 -306.305275165 Force two-norm initial, final = 0.0855855 4.8438e-08 Force max component initial, final = 0.0745731 1.10095e-08 Final line search alpha, max atom move = 1 1.10095e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64115 | 0.64115 | 0.64115 | 0.0 | 87.62 Neigh | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.29 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 2.75 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.10 Other | | 0.06744 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1469487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469487 -306.30606 -306.30606 -55.966082 -120.23234 33.902845 -81.568752 -306.30606 0 1469500 -306.30635 -306.30635 8.4171311 -17.869354 14.484042 28.636705 -306.30635 0 1469600 -306.30639 -306.30639 -2.1832972 -2.4917693 -3.1542837 -0.9038386 -306.30639 0 1469700 -306.30639 -306.30639 1.1262022 0.95713705 0.88749816 1.5339715 -306.30639 0 1469800 -306.30639 -306.30639 0.18237601 0.21967837 0.1372151 0.19023455 -306.30639 0 1469900 -306.30639 -306.30639 0.030204337 0.025666761 0.031321092 0.033625159 -306.30639 0 1469930 -306.30639 -306.30639 0.0083859079 0.04436933 -0.060892813 0.041681206 -306.30639 0 Loop time of 0.407916 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.306057914 -306.306392052 -306.306392052 Force two-norm initial, final = 0.187453 0.000120648 Force max component initial, final = 0.142619 7.2215e-05 Final line search alpha, max atom move = 1 7.2215e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35197 | 0.35197 | 0.35197 | 0.0 | 86.29 Neigh | 0.0074501 | 0.0074501 | 0.0074501 | 0.0 | 1.83 Comm | 0.011836 | 0.011836 | 0.011836 | 0.0 | 2.90 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.11 Other | | 0.03611 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1469930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469930 -306.30982 -306.30982 -88.098688 -155.54511 50.540107 -159.29106 -306.30982 0 1470000 -306.31055 -306.31055 2.381671 4.6798552 4.4706681 -2.0055104 -306.31055 0 1470100 -306.31057 -306.31057 0.033614109 0.057631895 0.020549982 0.02266045 -306.31057 0 1470200 -306.31057 -306.31057 0.0065307078 -0.0056096676 0.0070686189 0.018133172 -306.31057 0 1470300 -306.31057 -306.31057 -0.0028583321 -0.0020967533 -0.0015168957 -0.0049613472 -306.31057 0 1470400 -306.31057 -306.31057 3.4623408e-07 -8.8016714e-08 2.4219559e-07 8.8452335e-07 -306.31057 0 1470483 -306.31057 -306.31057 4.5155491e-08 5.119477e-08 3.2772636e-08 5.1499067e-08 -306.31057 0 Loop time of 0.556949 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.309819053 -306.310571351 -306.310571351 Force two-norm initial, final = 0.284376 1.07078e-10 Force max component initial, final = 0.188929 6.10792e-11 Final line search alpha, max atom move = 1 6.10792e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46638 | 0.46638 | 0.46638 | 0.0 | 83.74 Neigh | 0.021468 | 0.021468 | 0.021468 | 0.0 | 3.85 Comm | 0.016843 | 0.016843 | 0.016843 | 0.0 | 3.02 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.11 Other | | 0.05154 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1470483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470483 -306.31746 -306.31746 -112.02307 -171.21674 68.48183 -233.33431 -306.31746 0 1470500 -306.31859 -306.31859 -7.5523403 -4.178438 -11.075338 -7.4032449 -306.31859 0 1470600 -306.31877 -306.31877 0.37531369 0.5556738 0.92060025 -0.35033297 -306.31877 0 1470700 -306.31877 -306.31877 0.14675694 0.0093195541 -0.076440505 0.50739178 -306.31877 0 1470800 -306.31877 -306.31877 0.80647382 0.46039726 1.0571797 0.90184445 -306.31877 0 1470900 -306.31877 -306.31877 0.022760326 0.016082467 0.021508145 0.030690366 -306.31877 0 1471000 -306.31877 -306.31877 -0.00049997607 0.00053284253 -0.00043890704 -0.0015938637 -306.31877 0 1471100 -306.31877 -306.31877 0.00026382319 0.00026149056 0.00026325446 0.00026672454 -306.31877 0 1471200 -306.31877 -306.31877 7.0351934e-08 -1.8374873e-05 1.8993791e-05 -4.0786187e-07 -306.31877 0 1471300 -306.31877 -306.31877 -6.4696582e-08 -6.993184e-08 -4.1309417e-08 -8.2848487e-08 -306.31877 0 1471400 -306.31877 -306.31877 5.8739423e-10 1.4164183e-09 8.0266878e-11 2.6549754e-10 -306.31877 0 1471418 -306.31877 -306.31877 -1.0444789e-09 2.4669476e-09 -1.0683477e-09 -4.5320368e-09 -306.31877 0 Loop time of 0.885585 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.317457036 -306.318769129 -306.318769129 Force two-norm initial, final = 0.36938 6.57632e-12 Force max component initial, final = 0.276699 5.37438e-12 Final line search alpha, max atom move = 1 5.37438e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75056 | 0.75056 | 0.75056 | 0.0 | 84.75 Neigh | 0.025657 | 0.025657 | 0.025657 | 0.0 | 2.90 Comm | 0.026797 | 0.026797 | 0.026797 | 0.0 | 3.03 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.11 Other | | 0.08146 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1471418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471418 -306.32972 -306.32972 -128.90841 -162.74958 80.88131 -304.85695 -306.32972 0 1471500 -306.33166 -306.33166 -0.94899334 -39.677098 4.4094099 32.420708 -306.33166 0 1471600 -306.3317 -306.3317 0.23577992 0.47932914 -0.26342677 0.49143739 -306.3317 0 1471700 -306.3317 -306.3317 -0.10578147 -0.12108086 -0.090998398 -0.10526514 -306.3317 0 1471800 -306.3317 -306.3317 0.00027003978 -0.012625053 0.013269339 0.00016583299 -306.3317 0 1471900 -306.3317 -306.3317 0.0002165292 0.00030146105 6.653671e-05 0.00028158985 -306.3317 0 1472000 -306.3317 -306.3317 -4.8543407e-08 2.5549403e-06 -1.5087789e-06 -1.1917917e-06 -306.3317 0 1472100 -306.3317 -306.3317 4.4112396e-07 2.4771239e-07 5.229759e-07 5.5268359e-07 -306.3317 0 1472106 -306.3317 -306.3317 4.2217635e-07 3.7675062e-07 4.7197073e-07 4.1780771e-07 -306.3317 0 Loop time of 0.621229 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329719034 -306.331703475 -306.331703475 Force two-norm initial, final = 0.440453 8.72411e-10 Force max component initial, final = 0.361429 5.59254e-10 Final line search alpha, max atom move = 1 5.59254e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52807 | 0.52807 | 0.52807 | 0.0 | 85.00 Neigh | 0.018188 | 0.018188 | 0.018188 | 0.0 | 2.93 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.01 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.11 Other | | 0.0555 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 41 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 : 1472106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472106 -306.34761 -306.34761 -140.91509 -131.01204 81.62508 -373.35831 -306.34761 0 1472200 -306.35029 -306.35029 -1.9191967 -16.959111 10.593347 0.60817464 -306.35029 0 1472300 -306.35034 -306.35034 0.79454565 1.347169 0.093480144 0.94298778 -306.35034 0 1472400 -306.35034 -306.35034 0.24866025 0.085701121 0.27098305 0.38929658 -306.35034 0 1472500 -306.35034 -306.35034 -0.087477389 -0.068874886 -0.094076107 -0.099481173 -306.35034 0 1472586 -306.35034 -306.35034 -0.00030135966 0.00051566415 0.0025676855 -0.0039874287 -306.35034 0 Loop time of 0.478131 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.347611292 -306.35034199 -306.35034199 Force two-norm initial, final = 0.501061 6.42221e-06 Force max component initial, final = 0.442518 4.72677e-06 Final line search alpha, max atom move = 1 4.72677e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37851 | 0.37851 | 0.37851 | 0.0 | 79.16 Neigh | 0.042729 | 0.042729 | 0.042729 | 0.0 | 8.94 Comm | 0.015606 | 0.015606 | 0.015606 | 0.0 | 3.26 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.10 Other | | 0.04075 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 107 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 : 1472586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472586 -306.37226 -306.37226 -151.3909 -86.066524 67.45726 -435.56344 -306.37226 0 1472600 -306.37489 -306.37489 51.293923 33.552847 68.713902 51.615019 -306.37489 0 1472700 -306.37572 -306.37572 -2.6059394 -2.9497772 -2.0425473 -2.8254937 -306.37572 0 1472800 -306.37573 -306.37573 -2.4905909 -0.64306689 -4.8680476 -1.9606582 -306.37573 0 1472900 -306.37573 -306.37573 0.16198086 0.0061436074 0.3743544 0.10544456 -306.37573 0 1473000 -306.37573 -306.37573 -0.25121254 -0.17330284 -0.0046024744 -0.57573232 -306.37573 0 1473099 -306.37573 -306.37573 0.020669234 0.052039426 0.020520552 -0.010552277 -306.37573 0 Loop time of 0.556803 on 1 procs for 513 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 = -306.372262725 -306.375728644 -306.375728644 Force two-norm initial, final = 0.555999 0.000109568 Force max component initial, final = 0.516081 6.16396e-05 Final line search alpha, max atom move = 1 6.16396e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46075 | 0.46075 | 0.46075 | 0.0 | 82.75 Neigh | 0.032664 | 0.032664 | 0.032664 | 0.0 | 5.87 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 2.89 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.04671 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473099 -306.40421 -306.40421 -164.37101 -49.588037 41.090998 -484.61599 -306.40421 0 1473100 -306.40435 -306.40435 169.10833 222.52587 266.48746 18.311667 -306.40435 0 1473200 -306.40817 -306.40817 16.145311 15.046232 18.35134 15.038361 -306.40817 0 1473300 -306.40822 -306.40822 2.9954806 1.1974369 1.9255702 5.8634347 -306.40822 0 1473400 -306.40822 -306.40822 0.42916488 -0.14591574 0.66759184 0.76581855 -306.40822 0 1473500 -306.40822 -306.40822 0.35954918 0.7733519 0.43801335 -0.13271773 -306.40822 0 1473600 -306.40822 -306.40822 0.11137483 0.15991147 0.06901006 0.10520298 -306.40822 0 1473700 -306.40822 -306.40822 0.037663903 0.027147956 0.054038666 0.031805086 -306.40822 0 1473775 -306.40822 -306.40822 -0.0011623343 -0.0010061085 -0.0006926501 -0.0017882442 -306.40822 0 Loop time of 0.627738 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.404206006 -306.40822264 -306.40822264 Force two-norm initial, final = 0.603437 9.54035e-06 Force max component initial, final = 0.573998 2.68255e-06 Final line search alpha, max atom move = 1 2.68255e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53196 | 0.53196 | 0.53196 | 0.0 | 84.74 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 3.03 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 2.98 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.11 Other | | 0.05728 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1473775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473775 -306.44226 -306.44226 -179.20869 -37.899598 8.2060537 -507.93254 -306.44226 0 1473800 -306.44574 -306.44574 6.3242198 1.7843017 5.9479064 11.240451 -306.44574 0 1473900 -306.44635 -306.44635 4.778723 4.4069438 5.6577134 4.2715118 -306.44635 0 1474000 -306.44636 -306.44636 0.40808504 -0.028561303 0.25546056 0.99735587 -306.44636 0 1474100 -306.44636 -306.44636 0.56687429 1.0727096 0.91228954 -0.28437631 -306.44636 0 1474200 -306.44636 -306.44636 0.0035503956 -0.016921305 0.13966367 -0.11209118 -306.44636 0 1474300 -306.44636 -306.44636 1.244522e-05 -0.0003009665 1.778562e-05 0.00032051654 -306.44636 0 1474342 -306.44636 -306.44636 -2.2031732e-05 -3.487214e-05 -1.6039196e-05 -1.5183861e-05 -306.44636 0 Loop time of 0.57411 on 1 procs for 567 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.442256298 -306.446360265 -306.446360265 Force two-norm initial, final = 0.626604 6.36185e-08 Force max component initial, final = 0.601386 4.12674e-08 Final line search alpha, max atom move = 1 4.12674e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46574 | 0.46574 | 0.46574 | 0.0 | 81.12 Neigh | 0.038492 | 0.038492 | 0.038492 | 0.0 | 6.70 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 3.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.10 Other | | 0.05135 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1474342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474342 -306.48281 -306.48281 -180.92141 -34.392872 -24.430906 -483.94046 -306.48281 0 1474400 -306.4861 -306.4861 -9.1819132 -9.3185856 -10.930735 -7.2964188 -306.4861 0 1474500 -306.48622 -306.48622 -2.9218394 4.0170521 -7.3673071 -5.4152633 -306.48622 0 1474600 -306.48622 -306.48622 -0.38925169 -0.55397848 0.22485054 -0.83862714 -306.48622 0 1474700 -306.48622 -306.48622 -0.30155491 -0.41383145 -0.12553744 -0.36529584 -306.48622 0 1474800 -306.48622 -306.48622 0.0032457283 0.0036515759 0.00065192065 0.0054336883 -306.48622 0 1474900 -306.48622 -306.48622 0.00050532861 0.0005141255 0.00055969658 0.00044216376 -306.48622 0 1475000 -306.48622 -306.48622 6.2545456e-06 1.4847263e-05 -3.3123522e-05 3.7039896e-05 -306.48622 0 1475069 -306.48622 -306.48622 9.0436479e-08 -5.1277244e-06 3.2533214e-06 2.1457124e-06 -306.48622 0 Loop time of 0.717324 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.482805748 -306.486222928 -306.486222928 Force two-norm initial, final = 0.595579 8.31361e-09 Force max component initial, final = 0.572758 6.06575e-09 Final line search alpha, max atom move = 1 6.06575e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59122 | 0.59122 | 0.59122 | 0.0 | 82.42 Neigh | 0.037592 | 0.037592 | 0.037592 | 0.0 | 5.24 Comm | 0.022215 | 0.022215 | 0.022215 | 0.0 | 3.10 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.10 Other | | 0.06547 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1475069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475069 -306.51983 -306.51983 -161.51534 -34.393455 -50.540265 -399.61229 -306.51983 0 1475100 -306.52165 -306.52165 -40.780763 -49.288191 -31.402409 -41.65169 -306.52165 0 1475200 -306.52192 -306.52192 -11.172489 -16.56407 -5.5654645 -11.387933 -306.52192 0 1475300 -306.52193 -306.52193 0.16721015 0.10277058 0.138554 0.26030587 -306.52193 0 1475400 -306.52193 -306.52193 0.54575046 0.48642711 0.44884084 0.70198342 -306.52193 0 1475500 -306.52193 -306.52193 0.04308163 0.1875384 0.004351445 -0.062644951 -306.52193 0 1475600 -306.52193 -306.52193 0.029331926 0.022440337 0.042637631 0.022917811 -306.52193 0 1475700 -306.52193 -306.52193 0.017703663 0.027518243 0.039964343 -0.014371597 -306.52193 0 1475800 -306.52193 -306.52193 -0.032715863 -0.036352407 -0.054238066 -0.0075571158 -306.52193 0 1475889 -306.52193 -306.52193 -0.0015149846 -0.0018841061 -0.0015679501 -0.0010928978 -306.52193 0 Loop time of 0.752014 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.519827365 -306.521928026 -306.521928026 Force two-norm initial, final = 0.493871 3.19013e-06 Force max component initial, final = 0.472785 2.22817e-06 Final line search alpha, max atom move = 1 2.22817e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64008 | 0.64008 | 0.64008 | 0.0 | 85.12 Neigh | 0.019058 | 0.019058 | 0.019058 | 0.0 | 2.53 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 3.00 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.11 Other | | 0.06939 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 46 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 : 1475889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475889 -306.5466 -306.5466 -126.37012 -40.677547 -71.07248 -267.36034 -306.5466 0 1475900 -306.5472 -306.5472 -6.7849455 -2.8735466 -4.3372809 -13.144009 -306.5472 0 1476000 -306.5474 -306.5474 -3.4090043 -2.5195142 -2.0453864 -5.6621122 -306.5474 0 1476100 -306.5474 -306.5474 -0.12941345 0.045130129 -0.16689913 -0.26647136 -306.5474 0 1476200 -306.5474 -306.5474 0.0046383662 0.0073494 -0.0039665784 0.010532277 -306.5474 0 1476300 -306.5474 -306.5474 0.00022727894 0.00010331597 0.00030452344 0.00027399742 -306.5474 0 1476400 -306.5474 -306.5474 -4.711357e-08 -5.3840909e-08 -5.1638898e-08 -3.5860903e-08 -306.5474 0 1476500 -306.5474 -306.5474 -5.1451955e-09 -1.4287983e-09 -6.680321e-09 -7.3264672e-09 -306.5474 0 1476574 -306.5474 -306.5474 3.0142531e-09 7.9333463e-10 2.6528565e-09 5.5965681e-09 -306.5474 0 Loop time of 0.657628 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.546601202 -306.547404378 -306.547404378 Force two-norm initial, final = 0.33915 7.52049e-12 Force max component initial, final = 0.316228 6.62015e-12 Final line search alpha, max atom move = 1 6.62015e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54222 | 0.54222 | 0.54222 | 0.0 | 82.45 Neigh | 0.036024 | 0.036024 | 0.036024 | 0.0 | 5.48 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 2.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.05895 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 88 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 : 1476574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476574 -306.55848 -306.55848 -84.140377 -51.769865 -88.626407 -112.02486 -306.55848 0 1476600 -306.55857 -306.55857 -1.7716811 2.4727379 -10.200169 2.4123874 -306.55857 0 1476700 -306.55858 -306.55858 -2.9570066 -1.6637465 -2.0175267 -5.1897466 -306.55858 0 1476800 -306.55859 -306.55859 1.5309685 1.4944819 1.4598133 1.6386103 -306.55859 0 1476900 -306.55859 -306.55859 0.062474556 0.027163407 0.067195628 0.093064632 -306.55859 0 1477000 -306.55859 -306.55859 0.0068722633 -0.014192345 0.020453783 0.014355352 -306.55859 0 1477100 -306.55859 -306.55859 0.00059342039 0.0017367248 -0.0054901475 0.0055336839 -306.55859 0 1477200 -306.55859 -306.55859 8.9881515e-05 0.0024615409 -0.0016239881 -0.00056790825 -306.55859 0 1477256 -306.55859 -306.55859 0.00027771505 0.00033489661 0.00030073611 0.00019751243 -306.55859 0 Loop time of 0.640557 on 1 procs for 682 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.558480756 -306.55858561 -306.55858561 Force two-norm initial, final = 0.181201 6.19973e-07 Force max component initial, final = 0.132475 3.9598e-07 Final line search alpha, max atom move = 1 3.9598e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55148 | 0.55148 | 0.55148 | 0.0 | 86.09 Neigh | 0.0086427 | 0.0086427 | 0.0086427 | 0.0 | 1.35 Comm | 0.018763 | 0.018763 | 0.018763 | 0.0 | 2.93 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.11 Other | | 0.06082 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1477256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477256 -306.55446 -306.55446 -40.754215 -60.912847 -103.44337 42.093572 -306.55446 0 1477300 -306.55463 -306.55463 3.103801 2.6560719 3.5747319 3.0805991 -306.55463 0 1477400 -306.55463 -306.55463 0.80080966 1.3415027 1.0940012 -0.033075 -306.55463 0 1477500 -306.55463 -306.55463 0.0084845259 -0.15223034 0.015796008 0.16188791 -306.55463 0 1477600 -306.55463 -306.55463 0.080257692 0.077557853 0.061820116 0.10139511 -306.55463 0 1477700 -306.55463 -306.55463 -0.00069265961 -0.00044406653 -0.00041146268 -0.0012224496 -306.55463 0 1477762 -306.55463 -306.55463 0.00086919836 0.00085254674 0.0008716007 0.00088344763 -306.55463 0 Loop time of 0.454084 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.554459769 -306.554629667 -306.554629667 Force two-norm initial, final = 0.157842 1.78184e-06 Force max component initial, final = 0.122313 1.04444e-06 Final line search alpha, max atom move = 1 1.04444e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38996 | 0.38996 | 0.38996 | 0.0 | 85.88 Neigh | 0.0080831 | 0.0080831 | 0.0080831 | 0.0 | 1.78 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 2.90 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.10 Other | | 0.0423 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1477762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477762 -306.53702 -306.53702 1.6542348 -57.669093 -113.8175 176.44929 -306.53702 0 1477800 -306.53776 -306.53776 -9.8346743 9.7985831 7.505667 -46.808273 -306.53776 0 1477900 -306.53779 -306.53779 0.149328 0.22043336 0.10591472 0.12163593 -306.53779 0 1478000 -306.53779 -306.53779 0.22722831 0.182553 0.26116172 0.2379702 -306.53779 0 1478100 -306.53779 -306.53779 -0.0066744831 -0.034807367 0.0088357272 0.0059481899 -306.53779 0 1478200 -306.53779 -306.53779 0.00016476907 0.00016974207 0.00016795907 0.00015660608 -306.53779 0 1478208 -306.53779 -306.53779 4.0218873e-06 0.00012737986 -0.00011991376 4.5995583e-06 -306.53779 0 Loop time of 0.412408 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.537016953 -306.537790917 -306.537790917 Force two-norm initial, final = 0.275 2.08205e-07 Force max component initial, final = 0.208628 1.50625e-07 Final line search alpha, max atom move = 1 1.50625e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34827 | 0.34827 | 0.34827 | 0.0 | 84.45 Neigh | 0.014046 | 0.014046 | 0.014046 | 0.0 | 3.41 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 2.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.11 Other | | 0.03749 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1478208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478208 -306.51062 -306.51062 52.814155 -13.149985 -116.52279 288.11524 -306.51062 0 1478300 -306.51217 -306.51217 2.6126307 2.1400981 2.9678678 2.7299263 -306.51217 0 1478400 -306.51219 -306.51219 -0.046891851 -0.19729972 0.15113068 -0.09450652 -306.51219 0 1478500 -306.51219 -306.51219 -0.32782071 -0.39152645 -0.23049849 -0.36143719 -306.51219 0 1478600 -306.51219 -306.51219 0.44564437 0.56268365 0.35741515 0.4168343 -306.51219 0 1478700 -306.51219 -306.51219 0.10599476 0.047648414 0.094650266 0.17568561 -306.51219 0 1478800 -306.51219 -306.51219 0.0024282202 0.0011016395 0.013603845 -0.0074208235 -306.51219 0 1478900 -306.51219 -306.51219 0.00048633435 -0.0010597841 0.0015332178 0.00098556935 -306.51219 0 1479000 -306.51219 -306.51219 3.0190473e-06 -8.263992e-05 -8.7619376e-05 0.00017931644 -306.51219 0 1479100 -306.51219 -306.51219 -1.4908862e-07 -1.5771136e-07 -1.4630159e-07 -1.4325292e-07 -306.51219 0 1479200 -306.51219 -306.51219 1.6863857e-08 7.6383078e-09 6.6841343e-09 3.6269129e-08 -306.51219 0 1479211 -306.51219 -306.51219 8.0138376e-09 6.972373e-09 2.989929e-09 1.4079211e-08 -306.51219 0 Loop time of 0.974724 on 1 procs for 1003 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.510615599 -306.512187237 -306.512187237 Force two-norm initial, final = 0.391777 1.95882e-11 Force max component initial, final = 0.340665 1.66427e-11 Final line search alpha, max atom move = 1 1.66427e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82528 | 0.82528 | 0.82528 | 0.0 | 84.67 Neigh | 0.028645 | 0.028645 | 0.028645 | 0.0 | 2.94 Comm | 0.028778 | 0.028778 | 0.028778 | 0.0 | 2.95 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.10 Other | | 0.09081 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1479211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479211 -306.47988 -306.47988 111.84637 71.630854 -109.888 373.79625 -306.47988 0 1479300 -306.48213 -306.48213 -4.4071615 3.6954579 -13.376849 -3.5400931 -306.48213 0 1479400 -306.48214 -306.48214 -2.1349814 -3.5916039 -0.95964909 -1.8536914 -306.48214 0 1479500 -306.48214 -306.48214 0.41662844 0.26991167 0.13850236 0.84147129 -306.48214 0 1479600 -306.48214 -306.48214 0.019919622 -0.20566931 0.37543261 -0.11000444 -306.48214 0 1479700 -306.48214 -306.48214 -0.0014459936 -0.0014475204 -0.0015892622 -0.0013011983 -306.48214 0 1479800 -306.48214 -306.48214 -1.719501e-05 -2.4892711e-05 -8.1892744e-06 -1.8503044e-05 -306.48214 0 1479900 -306.48214 -306.48214 -5.7173961e-09 -8.2595287e-08 7.0483009e-08 -5.0399109e-09 -306.48214 0 1479924 -306.48214 -306.48214 -1.9288608e-08 -3.2123545e-08 -1.9431457e-08 -6.3108232e-09 -306.48214 0 Loop time of 0.669217 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.479881363 -306.482141311 -306.482141311 Force two-norm initial, final = 0.494786 1.62852e-10 Force max component initial, final = 0.442014 3.79911e-11 Final line search alpha, max atom move = 1 3.79911e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56456 | 0.56456 | 0.56456 | 0.0 | 84.36 Neigh | 0.023704 | 0.023704 | 0.023704 | 0.0 | 3.54 Comm | 0.019633 | 0.019633 | 0.019633 | 0.0 | 2.93 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.06052 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1479924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479924 -306.51377 -306.51377 -203.27991 -57.170345 -147.10735 -405.56205 -306.51377 0 1480000 -306.51604 -306.51604 -9.0394027 -1.80553 -27.183052 1.8703736 -306.51604 0 1480100 -306.51609 -306.51609 0.2076754 0.11120328 -0.019553971 0.5313769 -306.51609 0 1480200 -306.51609 -306.51609 -0.23748192 0.22286046 -0.93004965 -0.0052565685 -306.51609 0 1480300 -306.51609 -306.51609 -0.0075707586 -0.18900733 0.099348943 0.066946108 -306.51609 0 1480400 -306.51609 -306.51609 -0.16361199 -0.17403099 -0.12434342 -0.19246157 -306.51609 0 1480407 -306.51609 -306.51609 0.025655643 0.0057611093 0.036548629 0.034657191 -306.51609 0 Loop time of 0.483944 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.513768471 -306.516093572 -306.516093572 Force two-norm initial, final = 0.535588 6.22917e-05 Force max component initial, final = 0.479659 4.32147e-05 Final line search alpha, max atom move = 1 4.32147e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39465 | 0.39465 | 0.39465 | 0.0 | 81.55 Neigh | 0.030678 | 0.030678 | 0.030678 | 0.0 | 6.34 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 3.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.11 Other | | 0.04325 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1480407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480407 -306.48057 -306.48057 166.79227 164.90855 -86.945698 422.41396 -306.48057 0 1480500 -306.48305 -306.48305 -13.905282 -17.37149 -16.412944 -7.9314119 -306.48305 0 1480600 -306.48308 -306.48308 0.64622599 0.70558577 0.71390939 0.51918279 -306.48308 0 1480700 -306.48308 -306.48308 0.32113383 0.49626493 0.28410727 0.18302928 -306.48308 0 1480800 -306.48308 -306.48308 0.0022217182 0.042825626 -0.0069246137 -0.029235858 -306.48308 0 1480900 -306.48308 -306.48308 -0.080828956 -0.050432258 -0.068252458 -0.12380215 -306.48308 0 1481000 -306.48308 -306.48308 -0.001555833 -0.0013321387 -0.0020688374 -0.001266523 -306.48308 0 1481100 -306.48308 -306.48308 -0.00087324181 -0.0015835805 -0.00045833326 -0.00057781164 -306.48308 0 1481200 -306.48308 -306.48308 2.793872e-07 -2.4006009e-06 2.8202303e-06 4.1853223e-07 -306.48308 0 1481300 -306.48308 -306.48308 5.5529778e-09 9.1596675e-09 1.9049879e-09 5.5942781e-09 -306.48308 0 1481319 -306.48308 -306.48308 4.366357e-09 8.7293266e-10 6.9142031e-09 5.3119353e-09 -306.48308 0 Loop time of 0.86856 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480569656 -306.483083056 -306.483083056 Force two-norm initial, final = 0.570221 1.07573e-11 Force max component initial, final = 0.499441 8.17938e-12 Final line search alpha, max atom move = 1 8.17938e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7315 | 0.7315 | 0.7315 | 0.0 | 84.22 Neigh | 0.03087 | 0.03087 | 0.03087 | 0.0 | 3.55 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 2.95 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.03 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.10 Other | | 0.07945 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1481319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481319 -306.44879 -306.44879 206.31637 244.01783 -65.031806 439.96308 -306.44879 0 1481400 -306.45129 -306.45129 3.9500815 -19.799898 12.648764 19.001379 -306.45129 0 1481500 -306.45135 -306.45135 1.5663994 3.7054811 2.875836 -1.8821188 -306.45135 0 1481600 -306.45136 -306.45136 0.022926177 0.21125808 -0.3681747 0.22569515 -306.45136 0 1481700 -306.45136 -306.45136 0.19452379 0.18756519 0.20233133 0.19367486 -306.45136 0 1481783 -306.45136 -306.45136 -0.0049621526 -0.023175235 -0.006953906 0.015242683 -306.45136 0 Loop time of 0.401067 on 1 procs for 464 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 = -306.448791614 -306.451357708 -306.451357708 Force two-norm initial, final = 0.621647 3.47039e-05 Force max component initial, final = 0.520313 2.74096e-05 Final line search alpha, max atom move = 1 2.74096e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32963 | 0.32963 | 0.32963 | 0.0 | 82.19 Neigh | 0.026076 | 0.026076 | 0.026076 | 0.0 | 6.50 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 3.00 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.09 Other | | 0.03286 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1481783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481783 -306.42064 -306.42064 228.05253 294.24245 -46.020774 435.93592 -306.42064 0 1481800 -306.42257 -306.42257 -39.592833 -46.454176 -46.548994 -25.775331 -306.42257 0 1481900 -306.42296 -306.42296 11.057538 9.4240248 3.3821054 20.366484 -306.42296 0 1482000 -306.42297 -306.42297 0.23831597 0.66864914 -0.41890669 0.46520548 -306.42297 0 1482100 -306.42297 -306.42297 0.024118207 0.0010602597 0.023817085 0.047477275 -306.42297 0 1482200 -306.42297 -306.42297 -1.5056942e-06 8.9897318e-06 0.0014806528 -0.0014941597 -306.42297 0 1482300 -306.42297 -306.42297 -9.9859558e-07 -9.2696566e-05 0.00029428573 -0.00020458495 -306.42297 0 1482400 -306.42297 -306.42297 2.1881003e-06 1.9623535e-06 2.5389868e-06 2.0629606e-06 -306.42297 0 1482457 -306.42297 -306.42297 1.3052302e-07 1.2138012e-07 1.3107697e-07 1.3911197e-07 -306.42297 0 Loop time of 0.593291 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.42064395 -306.422971013 -306.422971013 Force two-norm initial, final = 0.641989 3.22812e-10 Force max component initial, final = 0.515701 1.64562e-10 Final line search alpha, max atom move = 1 1.64562e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50051 | 0.50051 | 0.50051 | 0.0 | 84.36 Neigh | 0.025258 | 0.025258 | 0.025258 | 0.0 | 4.26 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 2.93 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.10 Other | | 0.04943 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482457 -306.39714 -306.39714 230.70514 301.34607 -30.154089 420.92344 -306.39714 0 1482500 -306.39894 -306.39894 -26.859524 -50.68944 -3.4369189 -26.452212 -306.39894 0 1482600 -306.39907 -306.39907 1.2582211 1.709057 0.85307842 1.2125279 -306.39907 0 1482700 -306.39907 -306.39907 -1.1151803 -1.5972269 -1.3348648 -0.41344928 -306.39907 0 1482800 -306.39907 -306.39907 -0.4738125 -0.45761512 -0.45661974 -0.50720264 -306.39907 0 1482900 -306.39907 -306.39907 -0.054609312 0.22873891 -0.012696888 -0.37986996 -306.39907 0 1483000 -306.39907 -306.39907 -0.09244522 -0.2036098 -0.17973296 0.10600709 -306.39907 0 1483100 -306.39907 -306.39907 -0.015135847 -0.020537865 -0.063034283 0.038164606 -306.39907 0 1483200 -306.39907 -306.39907 -0.0011867727 -0.00098529714 -0.00048586523 -0.0020891558 -306.39907 0 1483300 -306.39907 -306.39907 -0.0018006667 -0.0012111846 -0.0028491035 -0.0013417121 -306.39907 0 1483400 -306.39907 -306.39907 -1.5191921e-05 8.1215971e-06 -0.00011383737 6.0140006e-05 -306.39907 0 1483500 -306.39907 -306.39907 -2.0857545e-07 -2.6437021e-07 -3.7806094e-07 1.6704809e-08 -306.39907 0 1483600 -306.39907 -306.39907 8.9450074e-09 9.7877883e-09 9.0666687e-09 7.9805653e-09 -306.39907 0 1483655 -306.39907 -306.39907 3.9783347e-10 1.0050955e-10 5.7286988e-10 5.2012097e-10 -306.39907 0 Loop time of 0.9929 on 1 procs for 1198 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.397144996 -306.399067025 -306.399067025 Force two-norm initial, final = 0.626272 3.42931e-12 Force max component initial, final = 0.498107 7.54861e-13 Final line search alpha, max atom move = 1 7.54861e-13 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84923 | 0.84923 | 0.84923 | 0.0 | 85.53 Neigh | 0.033023 | 0.033023 | 0.033023 | 0.0 | 3.33 Comm | 0.028167 | 0.028167 | 0.028167 | 0.0 | 2.84 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.10 Other | | 0.08128 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1483655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483655 -306.37892 -306.37892 216.60933 266.85658 -13.037864 396.00928 -306.37892 0 1483700 -306.38025 -306.38025 -29.802977 -42.780479 8.5601309 -55.188582 -306.38025 0 1483800 -306.38035 -306.38035 -0.054212764 -0.29892684 -1.43652 1.5728085 -306.38035 0 1483900 -306.38036 -306.38036 0.0068483101 0.018270195 -0.13998867 0.1422634 -306.38036 0 1484000 -306.38036 -306.38036 -0.0033951866 -0.038503881 0.068572389 -0.040254067 -306.38036 0 1484100 -306.38036 -306.38036 0.011589644 0.0080225459 0.012190232 0.014556153 -306.38036 0 1484112 -306.38036 -306.38036 0.013773176 0.029357912 0.014407561 -0.0024459433 -306.38036 0 Loop time of 0.415151 on 1 procs for 457 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.378919388 -306.380356393 -306.380356393 Force two-norm initial, final = 0.573641 3.97332e-05 Force max component initial, final = 0.468788 3.47569e-05 Final line search alpha, max atom move = 1 3.47569e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34103 | 0.34103 | 0.34103 | 0.0 | 82.15 Neigh | 0.027801 | 0.027801 | 0.027801 | 0.0 | 6.70 Comm | 0.012373 | 0.012373 | 0.012373 | 0.0 | 2.98 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.10 Other | | 0.03345 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1484112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484112 -306.366 -306.366 178.04448 185.07086 5.7798972 343.28267 -306.366 0 1484200 -306.36682 -306.36682 10.496329 12.247169 9.1470449 10.094774 -306.36682 0 1484300 -306.36688 -306.36688 -0.2799333 -0.17151703 -0.34479757 -0.3234853 -306.36688 0 1484400 -306.36688 -306.36688 0.026688977 -0.019698734 0.14397976 -0.044214097 -306.36688 0 1484500 -306.36688 -306.36688 -0.018341928 -0.065895336 0.0052438625 0.00562569 -306.36688 0 1484600 -306.36688 -306.36688 -0.00026672172 -0.00024147016 -0.00028941728 -0.00026927771 -306.36688 0 1484700 -306.36688 -306.36688 -5.4677128e-05 -6.1164968e-05 -5.9534934e-05 -4.3331481e-05 -306.36688 0 1484800 -306.36688 -306.36688 1.8212921e-08 2.479538e-07 -8.1386925e-08 -1.1192812e-07 -306.36688 0 1484861 -306.36688 -306.36688 -7.6836507e-10 1.3521691e-09 -4.4375963e-09 7.8033198e-10 -306.36688 0 Loop time of 0.656548 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.365997953 -306.366875806 -306.366875806 Force two-norm initial, final = 0.466287 2.72113e-11 Force max component initial, final = 0.406509 9.31347e-12 Final line search alpha, max atom move = 1 9.31347e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5671 | 0.5671 | 0.5671 | 0.0 | 86.38 Neigh | 0.01397 | 0.01397 | 0.01397 | 0.0 | 2.13 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 2.76 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.10 Other | | 0.05655 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1484861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484861 -306.3575 -306.3575 116.7677 64.832542 25.05033 260.42024 -306.3575 0 1484900 -306.35781 -306.35781 -4.6008794 -5.0129535 -13.215088 4.4254032 -306.35781 0 1485000 -306.35789 -306.35789 0.26178048 -0.044997632 0.32706283 0.50327623 -306.35789 0 1485100 -306.35789 -306.35789 0.27666124 0.24518482 0.1993585 0.3854404 -306.35789 0 1485200 -306.35789 -306.35789 0.14937698 0.12025868 0.18928629 0.13858597 -306.35789 0 1485300 -306.35789 -306.35789 0.0010070965 0.20468508 -0.03959041 -0.16207338 -306.35789 0 1485400 -306.35789 -306.35789 -0.00015481037 -0.00014776485 -0.00045774665 0.00014108039 -306.35789 0 1485500 -306.35789 -306.35789 0.00032537345 0.00029433238 0.00045286218 0.00022892578 -306.35789 0 1485600 -306.35789 -306.35789 -9.2079086e-06 -2.0682533e-05 -1.0320854e-06 -5.9091077e-06 -306.35789 0 1485700 -306.35789 -306.35789 2.7300148e-08 -2.849829e-08 8.8801756e-08 2.1596979e-08 -306.35789 0 1485761 -306.35789 -306.35789 -6.5742008e-09 -6.837289e-09 -4.6507572e-09 -8.2345561e-09 -306.35789 0 Loop time of 0.857107 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.357498847 -306.357888891 -306.357888891 Force two-norm initial, final = 0.321021 1.43137e-11 Force max component initial, final = 0.308472 9.75306e-12 Final line search alpha, max atom move = 1 9.75306e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72304 | 0.72304 | 0.72304 | 0.0 | 84.36 Neigh | 0.034347 | 0.034347 | 0.034347 | 0.0 | 4.01 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 2.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.10 Other | | 0.07419 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1485761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485761 -306.35241 -306.35241 47.982982 -65.413342 43.621246 165.74104 -306.35241 0 1485800 -306.35254 -306.35254 -0.05928556 -2.3937828 -2.2142927 4.4302188 -306.35254 0 1485900 -306.35256 -306.35256 -0.85152017 -0.80043753 -0.70903112 -1.0450919 -306.35256 0 1486000 -306.35257 -306.35257 0.023947363 0.028450506 0.024273871 0.019117712 -306.35257 0 1486100 -306.35257 -306.35257 -4.5109597e-07 8.3322237e-05 1.7960165e-05 -0.00010263569 -306.35257 0 1486200 -306.35257 -306.35257 -1.8765026e-08 1.3500072e-07 9.3151543e-08 -2.8444734e-07 -306.35257 0 1486288 -306.35257 -306.35257 -9.6041576e-10 -2.0646851e-09 2.2200719e-09 -3.0366342e-09 -306.35257 0 Loop time of 0.481173 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 = -306.352408871 -306.352565215 -306.352565215 Force two-norm initial, final = 0.219154 8.44601e-12 Force max component initial, final = 0.19636 3.59712e-12 Final line search alpha, max atom move = 1 3.59712e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40575 | 0.40575 | 0.40575 | 0.0 | 84.33 Neigh | 0.020376 | 0.020376 | 0.020376 | 0.0 | 4.23 Comm | 0.013849 | 0.013849 | 0.013849 | 0.0 | 2.88 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.10 Other | | 0.04065 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1486288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486288 -306.35039 -306.35039 -16.767804 -178.59688 59.295761 68.997706 -306.35039 0 1486300 -306.35059 -306.35059 1.570603 -2.3701653 8.2067905 -1.124816 -306.35059 0 1486400 -306.3506 -306.3506 0.97105625 1.6380645 1.3069756 -0.031871299 -306.3506 0 1486500 -306.3506 -306.3506 1.2651628 1.736884 0.63373719 1.4248673 -306.3506 0 1486600 -306.3506 -306.3506 0.85665392 1.2070046 1.0644409 0.2985162 -306.3506 0 1486700 -306.3506 -306.3506 0.0025259618 -0.00064848681 -0.00016080085 0.008387173 -306.3506 0 1486800 -306.3506 -306.3506 0.00039488064 -0.0019100756 0.00055424757 0.0025404699 -306.3506 0 1486900 -306.3506 -306.3506 8.1404854e-06 5.3172268e-05 -2.1224226e-05 -7.5265865e-06 -306.3506 0 1487000 -306.3506 -306.3506 -6.8909516e-09 4.6579694e-07 5.3920259e-09 -4.9186183e-07 -306.3506 0 1487100 -306.3506 -306.3506 7.9091521e-08 5.1542001e-08 1.2668765e-07 5.9044915e-08 -306.3506 0 1487173 -306.3506 -306.3506 -9.4725813e-10 -3.8452139e-10 -1.2050738e-09 -1.2521792e-09 -306.3506 0 Loop time of 0.762412 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.350386801 -306.350603833 -306.350603833 Force two-norm initial, final = 0.243152 3.71195e-12 Force max component initial, final = 0.211606 1.48337e-12 Final line search alpha, max atom move = 1 1.48337e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67056 | 0.67056 | 0.67056 | 0.0 | 87.95 Neigh | 0.0039825 | 0.0039825 | 0.0039825 | 0.0 | 0.52 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 2.73 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.10 Other | | 0.06607 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487173 -306.35183 -306.35183 -69.402755 -254.13774 72.109274 -26.179797 -306.35183 0 1487200 -306.35234 -306.35234 -2.4782204 -2.6405339 -2.2544824 -2.5396449 -306.35234 0 1487300 -306.35236 -306.35236 -1.1802934 -0.93118745 -1.452137 -1.1575558 -306.35236 0 1487400 -306.35236 -306.35236 0.42090857 -0.012761952 1.0038159 0.27167176 -306.35236 0 1487500 -306.35236 -306.35236 0.17232999 -0.12461374 0.35820699 0.28339671 -306.35236 0 1487600 -306.35236 -306.35236 -0.0050633527 -0.061186348 -0.072433153 0.11842944 -306.35236 0 1487700 -306.35236 -306.35236 -0.017506913 -0.019904408 -0.016537883 -0.016078447 -306.35236 0 1487800 -306.35236 -306.35236 -0.001313069 0.00034560531 -0.002072446 -0.0022123664 -306.35236 0 1487900 -306.35236 -306.35236 -0.00015104111 -0.00037202472 -1.3749401e-06 -7.9723658e-05 -306.35236 0 1487960 -306.35236 -306.35236 -1.2916807e-07 -4.445637e-07 -4.4333324e-08 1.0139281e-07 -306.35236 0 Loop time of 0.699397 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.351830537 -306.352356685 -306.352356685 Force two-norm initial, final = 0.32405 1.47858e-08 Force max component initial, final = 0.301097 3.51608e-09 Final line search alpha, max atom move = 1 3.51608e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61248 | 0.61248 | 0.61248 | 0.0 | 87.57 Neigh | 0.0053253 | 0.0053253 | 0.0053253 | 0.0 | 0.76 Comm | 0.019043 | 0.019043 | 0.019043 | 0.0 | 2.72 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.06169 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1487960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487960 -306.35773 -306.35773 -103.84316 -279.80434 83.758966 -115.4841 -306.35773 0 1488000 -306.35868 -306.35868 23.709406 -20.96075 66.089678 25.999291 -306.35868 0 1488100 -306.35872 -306.35872 -0.15337275 1.4652523 -0.99905246 -0.92631808 -306.35872 0 1488200 -306.35872 -306.35872 -0.094956727 -0.19237034 0.012099762 -0.1045996 -306.35872 0 1488300 -306.35872 -306.35872 -0.15513742 -0.17481334 -0.091888525 -0.19871038 -306.35872 0 1488400 -306.35872 -306.35872 0.0035250519 -0.0067911139 0.017145152 0.00022111784 -306.35872 0 1488500 -306.35872 -306.35872 1.3002454e-05 0.00025536936 -7.738728e-05 -0.00013897471 -306.35872 0 1488600 -306.35872 -306.35872 1.0512359e-05 1.0780282e-05 1.2749862e-05 8.0069336e-06 -306.35872 0 1488700 -306.35872 -306.35872 1.0985909e-06 1.168514e-06 1.1291017e-06 9.98157e-07 -306.35872 0 1488748 -306.35872 -306.35872 -6.6813604e-10 -2.5900876e-09 2.2708423e-09 -1.6851628e-09 -306.35872 0 Loop time of 0.74659 on 1 procs for 788 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 = -306.357725322 -306.358723001 -306.358723001 Force two-norm initial, final = 0.385105 2.30342e-11 Force max component initial, final = 0.331461 6.52983e-12 Final line search alpha, max atom move = 1 6.52983e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64209 | 0.64209 | 0.64209 | 0.0 | 86.00 Neigh | 0.019971 | 0.019971 | 0.019971 | 0.0 | 2.67 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 2.79 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.10 Other | | 0.06282 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1488748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488748 -306.36923 -306.36923 -118.84531 -256.78878 94.378029 -194.12517 -306.36923 0 1488800 -306.37067 -306.37067 22.836908 32.817146 29.498001 6.1955783 -306.37067 0 1488900 -306.37074 -306.37074 -1.6277959 0.16151884 -4.4292316 -0.61567481 -306.37074 0 1489000 -306.37074 -306.37074 -1.2866762 -1.9279325 -1.3321248 -0.59997137 -306.37074 0 1489100 -306.37074 -306.37074 -0.12122543 0.47163129 -0.21531192 -0.61999566 -306.37074 0 1489200 -306.37074 -306.37074 -0.0079235599 -0.042948179 0.031461114 -0.012283615 -306.37074 0 1489300 -306.37074 -306.37074 0.0009520236 0.0015373651 0.0011482407 0.00017046493 -306.37074 0 1489400 -306.37074 -306.37074 5.8481137e-05 6.2409391e-05 5.4062496e-05 5.8971525e-05 -306.37074 0 1489500 -306.37074 -306.37074 7.3829955e-08 6.1154625e-06 2.229989e-06 -8.1239616e-06 -306.37074 0 1489600 -306.37074 -306.37074 -3.16461e-08 -3.5293227e-08 -2.5836154e-08 -3.3808918e-08 -306.37074 0 1489612 -306.37074 -306.37074 -2.9042098e-09 -1.8977864e-11 1.3078518e-09 -1.0001503e-08 -306.37074 0 Loop time of 0.835126 on 1 procs for 864 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 = -306.36922585 -306.370742963 -306.370742963 Force two-norm initial, final = 0.413491 1.55923e-11 Force max component initial, final = 0.30413 1.18452e-11 Final line search alpha, max atom move = 1 1.18452e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71489 | 0.71489 | 0.71489 | 0.0 | 85.60 Neigh | 0.019867 | 0.019867 | 0.019867 | 0.0 | 2.38 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 2.94 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.10 Other | | 0.07482 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 47 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 : 1489612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489612 -306.38672 -306.38672 -114.15464 -196.2795 107.57226 -253.75668 -306.38672 0 1489700 -306.3886 -306.3886 -2.4964252 -5.5116868 1.1555531 -3.1331419 -306.3886 0 1489800 -306.38864 -306.38864 -1.26177 -0.086062255 -1.6593471 -2.0399006 -306.38864 0 1489900 -306.38864 -306.38864 -3.8856296 -1.7896916 -1.4202483 -8.4469488 -306.38864 0 1490000 -306.38864 -306.38864 -0.30027498 -0.60448392 -0.59343795 0.29709693 -306.38864 0 1490100 -306.38864 -306.38864 -0.043285552 -0.04892064 -0.053212422 -0.027723593 -306.38864 0 1490200 -306.38864 -306.38864 0.019804408 0.029964617 0.035575842 -0.0061272352 -306.38864 0 1490300 -306.38864 -306.38864 -0.009897917 -0.011030611 -0.0095546571 -0.0091084832 -306.38864 0 1490400 -306.38864 -306.38864 -4.1926744e-05 -4.3932607e-05 -4.3033651e-05 -3.8813975e-05 -306.38864 0 1490424 -306.38864 -306.38864 -3.5571794e-08 -2.8323306e-08 -2.0071372e-08 -5.8320706e-08 -306.38864 0 Loop time of 0.856148 on 1 procs for 812 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 = -306.386722292 -306.388638966 -306.388638966 Force two-norm initial, final = 0.418703 1.16708e-09 Force max component initial, final = 0.300456 2.91068e-10 Final line search alpha, max atom move = 1 2.91068e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74314 | 0.74314 | 0.74314 | 0.0 | 86.80 Neigh | 0.014885 | 0.014885 | 0.014885 | 0.0 | 1.74 Comm | 0.022687 | 0.022687 | 0.022687 | 0.0 | 2.65 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.07447 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1490424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490424 -306.40907 -306.40907 -92.00545 -110.45169 118.02567 -283.59033 -306.40907 0 1490500 -306.41099 -306.41099 6.5517724 -6.459671 37.959703 -11.844715 -306.41099 0 1490600 -306.41106 -306.41106 -0.017561711 -0.69879548 -0.0095316662 0.65564201 -306.41106 0 1490700 -306.41106 -306.41106 -0.014882283 -0.01426877 0.014022513 -0.044400594 -306.41106 0 1490758 -306.41106 -306.41106 0.036160503 0.030999838 0.058892486 0.018589184 -306.41106 0 Loop time of 0.580944 on 1 procs for 334 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 = -306.409072282 -306.411063242 -306.411063242 Force two-norm initial, final = 0.40411 8.94439e-05 Force max component initial, final = 0.33568 6.96678e-05 Final line search alpha, max atom move = 1 6.96678e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45752 | 0.45752 | 0.45752 | 0.0 | 78.75 Neigh | 0.039963 | 0.039963 | 0.039963 | 0.0 | 6.88 Comm | 0.011564 | 0.011564 | 0.011564 | 0.0 | 1.99 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.06 Other | | 0.0715 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1490758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490758 -306.43358 -306.43358 -57.388592 -18.775582 120.10475 -273.49495 -306.43358 0 1490800 -306.43502 -306.43502 3.7069457 5.3780815 1.6663005 4.0764551 -306.43502 0 1490900 -306.43518 -306.43518 -2.4220801 1.1905292 -3.4935018 -4.9632676 -306.43518 0 1491000 -306.43519 -306.43519 -0.17035829 -0.1994836 -0.13015169 -0.18143958 -306.43519 0 1491100 -306.43519 -306.43519 -0.17272662 -0.3683388 -0.049278039 -0.10056303 -306.43519 0 1491200 -306.43519 -306.43519 -0.0030892803 -0.078779276 0.032142003 0.037369431 -306.43519 0 1491300 -306.43519 -306.43519 0.00063285328 0.0017404711 -0.0038310406 0.0039891294 -306.43519 0 1491400 -306.43519 -306.43519 1.6402534e-05 3.2706146e-05 9.8964731e-06 6.6049829e-06 -306.43519 0 1491500 -306.43519 -306.43519 -3.3462073e-07 -1.1984741e-06 9.122411e-07 -7.1762915e-07 -306.43519 0 1491592 -306.43519 -306.43519 -7.1426795e-09 -1.4897757e-08 -1.3936134e-08 7.4058519e-09 -306.43519 0 Loop time of 0.976838 on 1 procs for 834 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 = -306.433578502 -306.435185647 -306.435185647 Force two-norm initial, final = 0.368669 2.68273e-11 Force max component initial, final = 0.323639 1.76247e-11 Final line search alpha, max atom move = 1 1.76247e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82848 | 0.82848 | 0.82848 | 0.0 | 84.81 Neigh | 0.040749 | 0.040749 | 0.040749 | 0.0 | 4.17 Comm | 0.033898 | 0.033898 | 0.033898 | 0.0 | 3.47 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.07272 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1491592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491592 -306.45592 -306.45592 -22.35052 41.114299 112.19105 -220.35691 -306.45592 0 1491600 -306.45641 -306.45641 -1.7756116 -10.302647 -13.068135 18.043948 -306.45641 0 1491700 -306.4568 -306.4568 8.6776638 14.186679 1.7919058 10.054406 -306.4568 0 1491800 -306.45681 -306.45681 -0.12981431 0.054085758 0.10838345 -0.55191216 -306.45681 0 1491900 -306.45681 -306.45681 0.24195095 0.35783378 -0.081567713 0.44958677 -306.45681 0 1492000 -306.45681 -306.45681 -0.38449024 -0.41985935 -0.32400288 -0.40960849 -306.45681 0 1492100 -306.45681 -306.45681 0.018924101 0.020490856 0.020351312 0.015930136 -306.45681 0 1492200 -306.45681 -306.45681 -0.00039370449 -0.002004238 -0.0018842361 0.0027073607 -306.45681 0 1492271 -306.45681 -306.45681 -0.0055268373 -0.0044260237 -0.0043543459 -0.0078001425 -306.45681 0 Loop time of 0.693464 on 1 procs for 679 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 = -306.455916817 -306.456811682 -306.456811682 Force two-norm initial, final = 0.305437 1.18743e-05 Force max component initial, final = 0.2607 9.23107e-06 Final line search alpha, max atom move = 1 9.23107e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59363 | 0.59363 | 0.59363 | 0.0 | 85.60 Neigh | 0.018117 | 0.018117 | 0.018117 | 0.0 | 2.61 Comm | 0.019744 | 0.019744 | 0.019744 | 0.0 | 2.85 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.10 Other | | 0.06115 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492271 -306.47101 -306.47101 13.467066 68.547405 97.088145 -125.23435 -306.47101 0 1492300 -306.47119 -306.47119 14.718849 10.137667 10.522242 23.496636 -306.47119 0 1492400 -306.47123 -306.47123 -1.0604878 -2.0701129 1.7744125 -2.8857631 -306.47123 0 1492500 -306.47123 -306.47123 -0.23606259 -0.59935011 0.078955172 -0.18779284 -306.47123 0 1492600 -306.47123 -306.47123 -0.0039000203 0.041929978 -0.020188897 -0.033441142 -306.47123 0 1492700 -306.47123 -306.47123 0.0088790863 0.008654074 0.010013275 0.00796991 -306.47123 0 1492800 -306.47123 -306.47123 0.0001118788 0.00012304291 7.3415467e-05 0.00013917803 -306.47123 0 1492900 -306.47123 -306.47123 0.00017856094 0.00012077976 0.0002498264 0.00016507668 -306.47123 0 1493000 -306.47123 -306.47123 -3.9880615e-07 -5.4715878e-07 -2.6443675e-07 -3.8482293e-07 -306.47123 0 1493100 -306.47123 -306.47123 -7.9795453e-09 -1.3464942e-09 -2.0823975e-08 -1.7681673e-09 -306.47123 0 1493109 -306.47123 -306.47123 4.5184317e-09 9.607963e-09 -1.3103151e-09 5.2576472e-09 -306.47123 0 Loop time of 0.877194 on 1 procs for 838 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 = -306.471006125 -306.471231584 -306.471231584 Force two-norm initial, final = 0.206727 1.5261e-11 Force max component initial, final = 0.148142 1.13639e-11 Final line search alpha, max atom move = 1 1.13639e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7301 | 0.7301 | 0.7301 | 0.0 | 83.23 Neigh | 0.047015 | 0.047015 | 0.047015 | 0.0 | 5.36 Comm | 0.02276 | 0.02276 | 0.02276 | 0.0 | 2.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.07634 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1493109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493109 -306.47509 -306.47509 50.701773 76.277212 78.0023 -2.1741924 -306.47509 0 1493200 -306.47517 -306.47517 0.29345824 0.29131699 0.27999218 0.30906555 -306.47517 0 1493300 -306.47517 -306.47517 0.38662913 0.330563 0.47617789 0.35314651 -306.47517 0 1493400 -306.47517 -306.47517 0.0041184104 0.039494559 -0.011153179 -0.015986149 -306.47517 0 1493500 -306.47517 -306.47517 -0.0030179377 -0.0082210609 0.024277836 -0.025110588 -306.47517 0 1493600 -306.47517 -306.47517 -6.9485034e-05 -0.001891758 0.0013891552 0.0002941477 -306.47517 0 1493700 -306.47517 -306.47517 3.9239427e-05 3.1469742e-05 6.558164e-05 2.0666899e-05 -306.47517 0 1493712 -306.47517 -306.47517 0.00021232654 0.00018527659 0.00025439101 0.00019731201 -306.47517 0 Loop time of 0.697854 on 1 procs for 603 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 = -306.475093185 -306.475167571 -306.475167571 Force two-norm initial, final = 0.132582 4.4034e-07 Force max component initial, final = 0.0922673 3.00914e-07 Final line search alpha, max atom move = 1 3.00914e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59537 | 0.59537 | 0.59537 | 0.0 | 85.31 Neigh | 0.0064094 | 0.0064094 | 0.0064094 | 0.0 | 0.92 Comm | 0.028124 | 0.028124 | 0.028124 | 0.0 | 4.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.06723 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1493712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493712 -306.46746 -306.46746 82.175893 67.745092 56.435994 122.34659 -306.46746 0 1493800 -306.46808 -306.46808 0.67309879 2.2435035 -0.1977687 -0.026438438 -306.46808 0 1493900 -306.46809 -306.46809 -0.33911856 -0.25710191 -0.38204988 -0.3782039 -306.46809 0 1494000 -306.46809 -306.46809 -0.18201267 -0.2145334 -0.15611593 -0.17538867 -306.46809 0 1494100 -306.46809 -306.46809 -0.053916901 -0.073253424 -0.031587235 -0.056910045 -306.46809 0 1494200 -306.46809 -306.46809 -0.0087163854 -0.031003807 -0.012838036 0.017692687 -306.46809 0 1494300 -306.46809 -306.46809 -0.008244954 -0.059988036 -0.014689384 0.049942558 -306.46809 0 1494400 -306.46809 -306.46809 0.02120563 0.026620004 0.016914494 0.020082391 -306.46809 0 1494500 -306.46809 -306.46809 3.6301991e-06 -1.0022832e-05 2.5642151e-05 -4.7287221e-06 -306.46809 0 1494550 -306.46809 -306.46809 7.9429144e-06 8.3520477e-06 1.1197714e-05 4.2789813e-06 -306.46809 0 Loop time of 0.926573 on 1 procs for 838 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 = -306.467462491 -306.468088076 -306.468088076 Force two-norm initial, final = 0.196636 2.94443e-08 Force max component initial, final = 0.144732 1.32484e-08 Final line search alpha, max atom move = 1 1.32484e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72925 | 0.72925 | 0.72925 | 0.0 | 78.70 Neigh | 0.030077 | 0.030077 | 0.030077 | 0.0 | 3.25 Comm | 0.034221 | 0.034221 | 0.034221 | 0.0 | 3.69 Output | 0.020213 | 0.020213 | 0.020213 | 0.0 | 2.18 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.112 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494550 -306.45048 -306.45048 101.42998 48.67441 32.539237 223.07629 -306.45048 0 1494600 -306.45201 -306.45201 34.472012 58.438261 10.365956 34.611821 -306.45201 0 1494700 -306.45206 -306.45206 -2.9639074 -12.185571 6.0692276 -2.775379 -306.45206 0 1494800 -306.45206 -306.45206 -0.41134768 0.10983277 -0.072559917 -1.2713159 -306.45206 0 1494900 -306.45206 -306.45206 -0.85484572 -1.0023909 -0.6456239 -0.9165224 -306.45206 0 1495000 -306.45206 -306.45206 -0.064248645 -0.1150763 -0.066083958 -0.011585679 -306.45206 0 1495100 -306.45206 -306.45206 2.5013163e-05 0.00023132683 -0.00025472547 9.8438129e-05 -306.45206 0 1495124 -306.45206 -306.45206 0.0005675824 0.00068383238 0.00042851986 0.00059039495 -306.45206 0 Loop time of 0.561195 on 1 procs for 574 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 = -306.450479252 -306.452064324 -306.452064324 Force two-norm initial, final = 0.302309 1.30355e-06 Force max component initial, final = 0.263936 8.09317e-07 Final line search alpha, max atom move = 1 8.09317e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45573 | 0.45573 | 0.45573 | 0.0 | 81.21 Neigh | 0.039137 | 0.039137 | 0.039137 | 0.0 | 6.97 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 3.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.26 Other | | 0.04728 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 81 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495124 -306.42806 -306.42806 106.39415 25.799897 6.5255725 286.85697 -306.42806 0 1495200 -306.43045 -306.43045 0.92733176 -8.2540566 7.4866657 3.5493862 -306.43045 0 1495300 -306.43051 -306.43051 0.61675388 0.76739503 0.34731836 0.73554825 -306.43051 0 1495400 -306.43051 -306.43051 0.28144421 0.51547962 0.23880038 0.090052632 -306.43051 0 1495500 -306.43051 -306.43051 -0.17187915 -0.0065556586 -0.42669805 -0.082383754 -306.43051 0 1495600 -306.43051 -306.43051 0.00018482167 -0.00070143914 0.0012808569 -2.495278e-05 -306.43051 0 1495658 -306.43051 -306.43051 0.0033027392 0.0030348686 0.0038743051 0.0029990439 -306.43051 0 Loop time of 0.526898 on 1 procs for 534 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.428055962 -306.430514742 -306.430514742 Force two-norm initial, final = 0.3784 6.82788e-06 Force max component initial, final = 0.339474 4.58622e-06 Final line search alpha, max atom move = 1 4.58622e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43467 | 0.43467 | 0.43467 | 0.0 | 82.50 Neigh | 0.028714 | 0.028714 | 0.028714 | 0.0 | 5.45 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 3.10 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04657 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495658 -306.40393 -306.40393 100.58464 5.8348313 -20.170158 316.08924 -306.40393 0 1495700 -306.40672 -306.40672 0.045003931 2.9102368 -2.8694192 0.094194202 -306.40672 0 1495800 -306.40686 -306.40686 -0.55471681 5.0845079 -4.3756202 -2.3730382 -306.40686 0 1495900 -306.40686 -306.40686 0.78470966 0.92786785 0.91163095 0.51463018 -306.40686 0 1496000 -306.40686 -306.40686 0.089394854 -0.0033503056 0.29094813 -0.019413262 -306.40686 0 1496100 -306.40686 -306.40686 -0.10065404 -0.088088236 -0.10278601 -0.11108787 -306.40686 0 1496200 -306.40686 -306.40686 0.0024714535 0.0011054209 -0.0016426593 0.007951599 -306.40686 0 1496300 -306.40686 -306.40686 6.80408e-06 1.4602496e-05 9.3607124e-06 -3.550968e-06 -306.40686 0 1496400 -306.40686 -306.40686 -8.0202242e-07 -1.0403421e-06 -6.1170906e-07 -7.5401608e-07 -306.40686 0 1496500 -306.40686 -306.40686 1.3431235e-08 9.3995105e-09 1.30523e-08 1.7841894e-08 -306.40686 0 1496519 -306.40686 -306.40686 -4.1073696e-09 -4.7011662e-09 -4.8514404e-09 -2.7695022e-09 -306.40686 0 Loop time of 0.87458 on 1 procs for 861 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 = -306.403925024 -306.406860135 -306.406860135 Force two-norm initial, final = 0.417133 9.43256e-12 Force max component initial, final = 0.374159 5.74441e-12 Final line search alpha, max atom move = 1 5.74441e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7526 | 0.7526 | 0.7526 | 0.0 | 86.05 Neigh | 0.019946 | 0.019946 | 0.019946 | 0.0 | 2.28 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.59 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.09 Other | | 0.07833 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1496519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496519 -306.38079 -306.38079 94.687916 3.3942428 -44.310156 324.97966 -306.38079 0 1496600 -306.38376 -306.38376 1.5089815 -3.3201316 6.5073821 1.3396939 -306.38376 0 1496700 -306.3838 -306.3838 0.98726122 1.1492866 0.93149331 0.88100371 -306.3838 0 1496800 -306.3838 -306.3838 0.09916383 0.16658906 -0.32201005 0.45291248 -306.3838 0 1496900 -306.3838 -306.3838 -0.020569866 -0.028504794 0.032022235 -0.065227038 -306.3838 0 1497000 -306.3838 -306.3838 0.049502956 0.040602031 0.0497284 0.058178436 -306.3838 0 1497100 -306.3838 -306.3838 0.019774311 0.027759174 0.018168184 0.013395574 -306.3838 0 1497200 -306.3838 -306.3838 0.0071805678 0.0041713574 0.011445202 0.0059251437 -306.3838 0 1497266 -306.3838 -306.3838 0.00025460478 0.00016842816 0.00026627203 0.00032911414 -306.3838 0 Loop time of 0.854026 on 1 procs for 747 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 = -306.38079119 -306.38380464 -306.38380464 Force two-norm initial, final = 0.431467 6.65931e-07 Force max component initial, final = 0.384774 3.89605e-07 Final line search alpha, max atom move = 1 3.89605e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71394 | 0.71394 | 0.71394 | 0.0 | 83.60 Neigh | 0.041451 | 0.041451 | 0.041451 | 0.0 | 4.85 Comm | 0.02074 | 0.02074 | 0.02074 | 0.0 | 2.43 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.07705 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1497266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497266 -306.36014 -306.36014 103.90283 40.342628 -60.495743 331.86162 -306.36014 0 1497300 -306.36287 -306.36287 -5.3370918 7.9968254 -19.957217 -4.0508839 -306.36287 0 1497400 -306.36301 -306.36301 -1.3675547 -4.7109668 -1.3027221 1.9110247 -306.36301 0 1497500 -306.36302 -306.36302 -0.51801151 -0.71833971 0.26409391 -1.0997887 -306.36302 0 1497600 -306.36302 -306.36302 -0.29653438 -0.2175603 -0.27352583 -0.39851699 -306.36302 0 1497700 -306.36302 -306.36302 0.00029278492 -0.001224201 -8.0243452e-06 0.0021105801 -306.36302 0 1497800 -306.36302 -306.36302 -1.6890717e-05 -0.00071533788 0.00034298533 0.0003216804 -306.36302 0 1497868 -306.36302 -306.36302 -3.0704102e-05 -3.3882924e-05 -3.8768199e-05 -1.9461184e-05 -306.36302 0 Loop time of 0.612824 on 1 procs for 602 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 = -306.360139912 -306.363016801 -306.363016801 Force two-norm initial, final = 0.442668 6.81821e-08 Force max component initial, final = 0.393011 4.59284e-08 Final line search alpha, max atom move = 1 4.59284e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52846 | 0.52846 | 0.52846 | 0.0 | 86.23 Neigh | 0.019059 | 0.019059 | 0.019059 | 0.0 | 3.11 Comm | 0.015989 | 0.015989 | 0.015989 | 0.0 | 2.61 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.10 Other | | 0.04862 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1497868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497868 -306.3426 -306.3426 121.78004 94.788229 -67.883676 338.43555 -306.3426 0 1497900 -306.34505 -306.34505 -45.616674 -41.876126 -54.106044 -40.86785 -306.34505 0 1498000 -306.3452 -306.3452 -1.4576895 4.438468 -2.3024727 -6.5090638 -306.3452 0 1498100 -306.3452 -306.3452 -1.1729915 -2.049295 -0.96552854 -0.50415093 -306.3452 0 1498200 -306.3452 -306.3452 -0.47844004 -0.10480776 0.027731463 -1.3582438 -306.3452 0 1498300 -306.3452 -306.3452 -0.0042898433 -0.004968937 0.0086277416 -0.016528335 -306.3452 0 1498359 -306.3452 -306.3452 -0.0030004201 -0.0046014556 0.0050479971 -0.0094478018 -306.3452 0 Loop time of 0.896428 on 1 procs for 491 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 = -306.342598103 -306.345197796 -306.345197796 Force two-norm initial, final = 0.458379 1.63309e-05 Force max component initial, final = 0.40089 1.11901e-05 Final line search alpha, max atom move = 1 1.11901e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68511 | 0.68511 | 0.68511 | 0.0 | 76.43 Neigh | 0.081476 | 0.081476 | 0.081476 | 0.0 | 9.09 Comm | 0.046552 | 0.046552 | 0.046552 | 0.0 | 5.19 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.05 Other | | 0.0827 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1498359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498359 -306.3283 -306.3283 136.3019 140.41711 -68.72188 337.21048 -306.3283 0 1498400 -306.3304 -306.3304 2.0007268 12.088916 -8.8736587 2.7869229 -306.3304 0 1498500 -306.3305 -306.3305 -0.031125289 -0.32718381 -0.29938944 0.53319738 -306.3305 0 1498600 -306.33051 -306.33051 0.18769262 0.1494948 0.28237531 0.13120773 -306.33051 0 1498700 -306.33051 -306.33051 -0.051353499 -0.04048627 -0.043942934 -0.069631292 -306.33051 0 1498800 -306.33051 -306.33051 -0.016052007 -0.012737117 -0.016551249 -0.018867656 -306.33051 0 1498900 -306.33051 -306.33051 -3.374907e-05 -0.00013053103 -0.00015200228 0.0001812861 -306.33051 0 1499000 -306.33051 -306.33051 -3.3828969e-07 -4.0883577e-07 5.0431267e-07 -1.110346e-06 -306.33051 0 1499100 -306.33051 -306.33051 1.5697276e-08 -4.594918e-09 -3.8855055e-08 9.0541799e-08 -306.33051 0 1499185 -306.33051 -306.33051 -1.8128199e-09 7.8947745e-10 -1.1205146e-09 -5.1074226e-09 -306.33051 0 Loop time of 1.03928 on 1 procs for 826 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 = -306.328301202 -306.330505198 -306.330505198 Force two-norm initial, final = 0.46762 7.7548e-12 Force max component initial, final = 0.399538 6.05102e-12 Final line search alpha, max atom move = 1 6.05102e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88372 | 0.88372 | 0.88372 | 0.0 | 85.03 Neigh | 0.023201 | 0.023201 | 0.023201 | 0.0 | 2.23 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 2.14 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.07 Other | | 0.1092 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1499185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499185 -306.31726 -306.31726 147.86976 172.19454 -62.497857 333.91261 -306.31726 0 1499200 -306.31869 -306.31869 47.093591 119.27448 -25.329558 47.335847 -306.31869 0 1499300 -306.31905 -306.31905 2.3823047 -2.0083699 2.4431806 6.7121035 -306.31905 0 1499400 -306.31906 -306.31906 -0.13247571 -0.23789017 -0.15362219 -0.0059147726 -306.31906 0 1499500 -306.31906 -306.31906 0.029193981 0.027201262 0.030566552 0.02981413 -306.31906 0 1499600 -306.31906 -306.31906 0.003226281 0.025227879 0.0065719381 -0.022120975 -306.31906 0 1499700 -306.31906 -306.31906 -0.0512299 -0.05299238 -0.057383997 -0.043313322 -306.31906 0 1499800 -306.31906 -306.31906 0.0010841488 0.00047309 -0.00011167977 0.0028910363 -306.31906 0 1499900 -306.31906 -306.31906 0.00091152618 -0.0033257283 0.0073386143 -0.0012783074 -306.31906 0 1500000 -306.31906 -306.31906 0.00029846261 0.00044968067 0.00018751082 0.00025819636 -306.31906 0 1500056 -306.31906 -306.31906 1.3777529e-06 4.0180464e-07 2.9251719e-06 8.0628216e-07 -306.31906 0 Loop time of 1.12093 on 1 procs for 871 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 = -306.317263531 -306.319056077 -306.319056077 Force two-norm initial, final = 0.47145 4.1186e-09 Force max component initial, final = 0.395733 3.46841e-09 Final line search alpha, max atom move = 1 3.46841e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94072 | 0.94072 | 0.94072 | 0.0 | 83.92 Neigh | 0.050405 | 0.050405 | 0.050405 | 0.0 | 4.50 Comm | 0.022349 | 0.022349 | 0.022349 | 0.0 | 1.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.07 Other | | 0.1065 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500056 -306.30982 -306.30982 153.20382 187.40248 -50.099874 322.30886 -306.30982 0 1500100 -306.31106 -306.31106 1.2315297 21.770225 8.7903472 -26.865983 -306.31106 0 1500200 -306.31118 -306.31118 -0.52478362 -0.41762025 -0.12057294 -1.0361577 -306.31118 0 1500300 -306.31119 -306.31119 -0.043446532 0.28380479 -0.085126339 -0.32901805 -306.31119 0 1500400 -306.31119 -306.31119 -0.022393898 -0.017419313 -0.015549731 -0.03421265 -306.31119 0 1500500 -306.31119 -306.31119 8.7663881e-05 6.2904995e-05 9.8143523e-05 0.00010194313 -306.31119 0 1500600 -306.31119 -306.31119 -1.2545112e-07 -1.5019881e-07 -9.6654747e-08 -1.2949982e-07 -306.31119 0 1500695 -306.31119 -306.31119 -7.15088e-09 -2.3528191e-09 -6.6585126e-09 -1.2441309e-08 -306.31119 0 Loop time of 0.626795 on 1 procs for 639 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 = -306.30981703 -306.311185141 -306.311185141 Force two-norm initial, final = 0.45977 1.80387e-11 Force max component initial, final = 0.382084 1.47483e-11 Final line search alpha, max atom move = 1 1.47483e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53522 | 0.53522 | 0.53522 | 0.0 | 85.39 Neigh | 0.023243 | 0.023243 | 0.023243 | 0.0 | 3.71 Comm | 0.016763 | 0.016763 | 0.016763 | 0.0 | 2.67 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.05089 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1500695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500695 -306.30583 -306.30583 142.33506 179.63841 -36.240828 283.6076 -306.30583 0 1500700 -306.30617 -306.30617 216.84821 226.73203 -18.720095 442.5327 -306.30617 0 1500800 -306.30671 -306.30671 -0.57543877 -5.7130591 4.4538054 -0.4670626 -306.30671 0 1500900 -306.30672 -306.30672 0.0015367862 0.046651884 -0.032112924 -0.0099286017 -306.30672 0 1501000 -306.30672 -306.30672 -0.0015536492 -0.014747335 0.009313799 0.00077258833 -306.30672 0 1501100 -306.30672 -306.30672 5.5105945e-05 -0.0015629733 0.0016652732 6.3017997e-05 -306.30672 0 1501200 -306.30672 -306.30672 6.9575121e-08 9.8295976e-09 9.6218126e-08 1.0267764e-07 -306.30672 0 1501300 -306.30672 -306.30672 -1.1209202e-08 -1.5174501e-08 -1.4112089e-08 -4.3410158e-09 -306.30672 0 1501312 -306.30672 -306.30672 3.465151e-08 3.3081172e-08 4.2375161e-08 2.8498197e-08 -306.30672 0 Loop time of 0.754727 on 1 procs for 617 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 = -306.305826287 -306.306722758 -306.306722758 Force two-norm initial, final = 0.409255 7.37396e-11 Force max component initial, final = 0.336296 5.0269e-11 Final line search alpha, max atom move = 1 5.0269e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66865 | 0.66865 | 0.66865 | 0.0 | 88.60 Neigh | 0.021192 | 0.021192 | 0.021192 | 0.0 | 2.81 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.07 Other | | 0.04757 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1501312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501312 -306.30402 -306.30402 111.45958 139.85558 -25.709219 220.23237 -306.30402 0 1501400 -306.30448 -306.30448 -3.2389471 -3.8559015 -4.229779 -1.6311609 -306.30448 0 1501500 -306.30448 -306.30448 0.01577587 -0.068199824 0.26447391 -0.14894647 -306.30448 0 1501600 -306.30448 -306.30448 0.3008177 0.2673406 0.11355572 0.52155679 -306.30448 0 1501700 -306.30448 -306.30448 0.17144984 0.19864611 0.078852902 0.23685052 -306.30448 0 1501800 -306.30448 -306.30448 0.011122577 0.010862818 0.012191048 0.010313865 -306.30448 0 1501898 -306.30448 -306.30448 3.8273039e-06 -3.1234203e-05 -7.7028548e-06 5.0418969e-05 -306.30448 0 Loop time of 0.784222 on 1 procs for 586 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304024617 -306.304481253 -306.304481253 Force two-norm initial, final = 0.315809 1.01655e-07 Force max component initial, final = 0.26121 5.97993e-08 Final line search alpha, max atom move = 1 5.97993e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62651 | 0.62651 | 0.62651 | 0.0 | 79.89 Neigh | 0.037491 | 0.037491 | 0.037491 | 0.0 | 4.78 Comm | 0.048363 | 0.048363 | 0.048363 | 0.0 | 6.17 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.07 Other | | 0.07123 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 55 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 : 1501898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501898 -306.30302 -306.30302 71.356383 81.126745 -14.56923 147.51164 -306.30302 0 1501900 -306.30303 -306.30303 -10.142486 -8.8682151 -7.7880826 -13.771159 -306.30303 0 1502000 -306.30317 -306.30317 0.68532064 0.56378906 0.83011651 0.66205635 -306.30317 0 1502100 -306.30317 -306.30317 0.35747933 0.59037254 -0.2767791 0.75884453 -306.30317 0 1502200 -306.30317 -306.30317 0.20928939 0.045460388 0.4289707 0.15343709 -306.30317 0 1502300 -306.30317 -306.30317 -0.093545466 -0.06463273 -0.11468008 -0.10132359 -306.30317 0 1502400 -306.30317 -306.30317 -0.010895033 -0.016158978 -0.0096858211 -0.006840301 -306.30317 0 1502500 -306.30317 -306.30317 -0.011834252 -0.014642921 -0.001121253 -0.019738582 -306.30317 0 1502600 -306.30317 -306.30317 -0.00030389374 -0.0011760116 0.00017619631 8.8134101e-05 -306.30317 0 1502700 -306.30317 -306.30317 -3.2260764e-08 -9.73035e-09 -3.682934e-08 -5.0222602e-08 -306.30317 0 1502800 -306.30317 -306.30317 -3.8614316e-08 -9.9247062e-08 -5.4455177e-08 3.7859292e-08 -306.30317 0 1502824 -306.30317 -306.30317 -3.8750594e-09 -7.2586706e-09 5.9189485e-09 -1.0285456e-08 -306.30317 0 Loop time of 0.951251 on 1 procs for 926 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 = -306.303017156 -306.303174354 -306.303174354 Force two-norm initial, final = 0.20225 2.95059e-11 Force max component initial, final = 0.174991 1.22012e-11 Final line search alpha, max atom move = 1 1.22012e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83219 | 0.83219 | 0.83219 | 0.0 | 87.48 Neigh | 0.010817 | 0.010817 | 0.010817 | 0.0 | 1.14 Comm | 0.025306 | 0.025306 | 0.025306 | 0.0 | 2.66 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.08181 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1502824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502824 -306.30218 -306.30218 26.167196 13.857678 -2.7165833 67.360493 -306.30218 0 1502900 -306.3022 -306.3022 -0.50873726 0.026171217 -1.1205621 -0.43182093 -306.3022 0 1503000 -306.30221 -306.30221 -0.16167753 -0.17322028 -0.32853277 0.016720469 -306.30221 0 1503100 -306.30221 -306.30221 -0.33445198 -0.19220559 -0.74714451 -0.064005846 -306.30221 0 1503200 -306.30221 -306.30221 -0.26930117 -0.3197515 -0.22301317 -0.26513883 -306.30221 0 1503300 -306.30221 -306.30221 0.00018682756 -0.00056973557 -0.0011834758 0.0023136941 -306.30221 0 1503400 -306.30221 -306.30221 1.5827421e-05 7.4771854e-05 -6.3393556e-05 3.6103966e-05 -306.30221 0 1503500 -306.30221 -306.30221 -2.7021489e-08 -3.6277435e-07 -2.1019149e-07 4.9190137e-07 -306.30221 0 1503600 -306.30221 -306.30221 8.25463e-07 3.1603074e-07 1.1538816e-06 1.0064767e-06 -306.30221 0 1503680 -306.30221 -306.30221 5.9824766e-11 -1.2648821e-10 1.7376163e-09 -1.4316538e-09 -306.30221 0 Loop time of 0.847298 on 1 procs for 856 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 = -306.302176039 -306.30220545 -306.30220545 Force two-norm initial, final = 0.0827594 9.43932e-12 Force max component initial, final = 0.0799181 2.06169e-12 Final line search alpha, max atom move = 1 2.06169e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72765 | 0.72765 | 0.72765 | 0.0 | 85.88 Neigh | 0.0064499 | 0.0064499 | 0.0064499 | 0.0 | 0.76 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.10 Other | | 0.08905 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1503680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503680 -306.30177 -306.30177 -20.417633 -50.899895 8.9590183 -19.312022 -306.30177 0 1503700 -306.30187 -306.30187 0.93922288 -1.9450715 4.0055142 0.75722603 -306.30187 0 1503800 -306.30187 -306.30187 1.2791157 0.87351638 1.008133 1.9556978 -306.30187 0 1503900 -306.30187 -306.30187 0.8887425 1.3892067 0.65238726 0.62463352 -306.30187 0 1504000 -306.30187 -306.30187 0.0079260589 -0.13547632 0.12996937 0.02928512 -306.30187 0 1504100 -306.30187 -306.30187 0.010898224 0.07321314 -0.010080166 -0.030438301 -306.30187 0 1504200 -306.30187 -306.30187 8.9241515e-05 -0.0007021342 0.00035062975 0.00061922899 -306.30187 0 1504300 -306.30187 -306.30187 -1.1751979e-07 -1.5113036e-08 2.7774375e-08 -3.652207e-07 -306.30187 0 1504385 -306.30187 -306.30187 1.5825224e-08 2.3464286e-08 1.2162919e-08 1.1848468e-08 -306.30187 0 Loop time of 0.998559 on 1 procs for 705 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 = -306.301772578 -306.301870507 -306.301870507 Force two-norm initial, final = 0.0749574 4.56481e-11 Force max component initial, final = 0.0603912 2.78404e-11 Final line search alpha, max atom move = 1 2.78404e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87481 | 0.87481 | 0.87481 | 0.0 | 87.61 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.07 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 1.83 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.07 Other | | 0.104 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1504385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504385 -306.30287 -306.30287 -63.613321 -104.29708 20.257425 -106.80031 -306.30287 0 1504400 -306.3032 -306.3032 -19.043524 -28.266682 -3.363587 -25.500304 -306.3032 0 1504500 -306.30324 -306.30324 -1.5517205 -1.0687891 -2.5736106 -1.0127617 -306.30324 0 1504600 -306.30324 -306.30324 0.19720706 0.032572196 0.10876474 0.45028425 -306.30324 0 1504700 -306.30324 -306.30324 -0.018784679 0.030141906 -0.1741214 0.087625457 -306.30324 0 1504800 -306.30324 -306.30324 0.059882095 0.04712362 0.096596277 0.035926389 -306.30324 0 1504900 -306.30324 -306.30324 5.4801817e-05 0.00082058146 -0.00026672016 -0.00038945586 -306.30324 0 1505000 -306.30324 -306.30324 7.4823716e-08 -3.270482e-07 9.0227607e-07 -3.5075673e-07 -306.30324 0 1505100 -306.30324 -306.30324 4.6097328e-09 6.3247936e-09 1.0835966e-08 -3.3315613e-09 -306.30324 0 1505200 -306.30324 -306.30324 1.2492194e-08 8.5661571e-09 2.3191915e-08 5.71851e-09 -306.30324 0 1505300 -306.30324 -306.30324 6.2047734e-09 1.732565e-08 -8.3475862e-10 2.123429e-09 -306.30324 0 1505331 -306.30324 -306.30324 -1.7254975e-09 -1.4440779e-09 -1.1090582e-09 -2.6233564e-09 -306.30324 0 Loop time of 0.973689 on 1 procs for 946 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 = -306.302869545 -306.303243548 -306.303243548 Force two-norm initial, final = 0.189623 4.60667e-12 Force max component initial, final = 0.126709 3.11227e-12 Final line search alpha, max atom move = 1 3.11227e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84826 | 0.84826 | 0.84826 | 0.0 | 87.12 Neigh | 0.01437 | 0.01437 | 0.01437 | 0.0 | 1.48 Comm | 0.026283 | 0.026283 | 0.026283 | 0.0 | 2.70 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.10 Other | | 0.08362 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1505331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505331 -306.30673 -306.30673 -98.233904 -141.28394 34.266262 -187.68403 -306.30673 0 1505400 -306.30754 -306.30754 -6.6778843 -12.815471 0.51313546 -7.7313179 -306.30754 0 1505500 -306.30756 -306.30756 -0.5124628 0.063850398 -0.99635346 -0.60488534 -306.30756 0 1505600 -306.30756 -306.30756 0.1065897 0.066516839 0.1789385 0.074313761 -306.30756 0 1505700 -306.30756 -306.30756 0.036105827 0.34298702 -0.37776345 0.14309391 -306.30756 0 1505800 -306.30756 -306.30756 0.00041519501 -4.6530558e-05 0.00018929261 0.001102823 -306.30756 0 1505900 -306.30756 -306.30756 0.00016496255 -4.7594175e-05 0.00014091474 0.00040156708 -306.30756 0 1505925 -306.30756 -306.30756 -0.00019891025 -8.732487e-05 0.0006219538 -0.0011313597 -306.30756 0 Loop time of 0.601755 on 1 procs for 594 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 = -306.306727704 -306.307558349 -306.307558349 Force two-norm initial, final = 0.295379 2.04398e-06 Force max component initial, final = 0.222642 1.34207e-06 Final line search alpha, max atom move = 1 1.34207e-06 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52388 | 0.52388 | 0.52388 | 0.0 | 87.06 Neigh | 0.011325 | 0.011325 | 0.011325 | 0.0 | 1.88 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 2.66 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.10 Other | | 0.0498 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1505925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505925 -306.31416 -306.31416 -124.9966 -161.04901 48.720151 -262.66093 -306.31416 0 1506000 -306.31558 -306.31558 5.8902775 5.2293396 5.351381 7.0901119 -306.31558 0 1506100 -306.3156 -306.3156 -0.26279853 -1.3027887 0.44757996 0.066813136 -306.3156 0 1506200 -306.3156 -306.3156 0.24398811 0.11091333 0.26056332 0.36048769 -306.3156 0 1506300 -306.3156 -306.3156 0.10665644 0.098781138 0.072764072 0.14842411 -306.3156 0 1506400 -306.3156 -306.3156 0.0024647184 -0.0013887707 -0.0064039593 0.015186885 -306.3156 0 1506500 -306.3156 -306.3156 -5.2529868e-06 9.0081021e-05 -2.63117e-05 -7.9528281e-05 -306.3156 0 1506600 -306.3156 -306.3156 1.3810185e-07 -1.1263266e-06 -3.6389319e-07 1.9045253e-06 -306.3156 0 1506700 -306.3156 -306.3156 1.1975091e-07 1.0712965e-07 1.3539373e-07 1.1672935e-07 -306.3156 0 1506800 -306.3156 -306.3156 -1.8229871e-08 -1.8160805e-09 -1.7592523e-08 -3.5281008e-08 -306.3156 0 1506824 -306.3156 -306.3156 1.1383578e-09 8.8180761e-10 -1.6888508e-09 4.2221165e-09 -306.3156 0 Loop time of 0.943441 on 1 procs for 899 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 = -306.314163812 -306.315599762 -306.315599762 Force two-norm initial, final = 0.386863 7.11793e-12 Force max component initial, final = 0.311522 5.00765e-12 Final line search alpha, max atom move = 1 5.00765e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80742 | 0.80742 | 0.80742 | 0.0 | 85.58 Neigh | 0.026294 | 0.026294 | 0.026294 | 0.0 | 2.79 Comm | 0.026654 | 0.026654 | 0.026654 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.10 Other | | 0.08201 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1506824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506824 -306.32604 -306.32604 -144.74086 -157.40525 57.540411 -334.35774 -306.32604 0 1506900 -306.32817 -306.32817 -11.530157 -3.1972 -0.95737092 -30.435901 -306.32817 0 1507000 -306.3282 -306.3282 -0.35590069 -3.8321746 3.0605946 -0.29612214 -306.3282 0 1507100 -306.3282 -306.3282 -1.5021807 -1.5667776 -1.38781 -1.5519543 -306.3282 0 1507200 -306.3282 -306.3282 -0.307523 -0.25288499 -0.38211713 -0.28756686 -306.3282 0 1507300 -306.3282 -306.3282 -0.055367223 -0.016683798 0.13048202 -0.27989989 -306.3282 0 1507400 -306.3282 -306.3282 -0.020139801 -0.023557971 -0.010342311 -0.026519119 -306.3282 0 1507440 -306.3282 -306.3282 -0.062497452 -0.090863417 -0.047246825 -0.049382115 -306.3282 0 Loop time of 0.677633 on 1 procs for 616 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 = -306.326036788 -306.328203505 -306.328203505 Force two-norm initial, final = 0.463562 0.00013699 Force max component initial, final = 0.396455 0.000107722 Final line search alpha, max atom move = 1 0.000107722 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5563 | 0.5563 | 0.5563 | 0.0 | 82.09 Neigh | 0.028381 | 0.028381 | 0.028381 | 0.0 | 4.19 Comm | 0.018351 | 0.018351 | 0.018351 | 0.0 | 2.71 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.09 Other | | 0.07391 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1507440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507440 -306.34365 -306.34365 -160.1297 -132.18025 55.866922 -404.07577 -306.34365 0 1507500 -306.3465 -306.3465 -3.6970784 -2.5992403 -5.0702923 -3.4217026 -306.3465 0 1507600 -306.34665 -306.34665 -3.7288632 -2.8835079 -4.3902687 -3.9128132 -306.34665 0 1507700 -306.34665 -306.34665 -0.96993126 -1.35039 -0.12277819 -1.4366256 -306.34665 0 1507800 -306.34665 -306.34665 -0.40613084 -0.32072802 -0.93170572 0.034041214 -306.34665 0 1507900 -306.34665 -306.34665 0.049264178 0.097994911 0.087515134 -0.037717509 -306.34665 0 1508000 -306.34665 -306.34665 0.14930982 0.084250256 0.1352445 0.2284347 -306.34665 0 1508100 -306.34665 -306.34665 0.0018882757 0.006095378 0.0030044851 -0.003435036 -306.34665 0 1508200 -306.34665 -306.34665 0.00040460962 0.0006586093 -4.4628998e-05 0.00059984856 -306.34665 0 1508300 -306.34665 -306.34665 7.9944642e-06 8.481816e-06 7.7855725e-06 7.7160042e-06 -306.34665 0 1508400 -306.34665 -306.34665 -1.4659239e-08 2.5988997e-08 1.6523253e-09 -7.161904e-08 -306.34665 0 1508500 -306.34665 -306.34665 -5.4926825e-12 -1.2636308e-09 -3.0968594e-10 1.5568387e-09 -306.34665 0 1508559 -306.34665 -306.34665 6.0339396e-09 4.2125167e-09 7.407678e-09 6.4816241e-09 -306.34665 0 Loop time of 1.02911 on 1 procs for 1119 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.343647823 -306.346647732 -306.346647732 Force two-norm initial, final = 0.531265 1.30901e-11 Force max component initial, final = 0.478975 8.77555e-12 Final line search alpha, max atom move = 1 8.77555e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87673 | 0.87673 | 0.87673 | 0.0 | 85.19 Neigh | 0.026371 | 0.026371 | 0.026371 | 0.0 | 2.56 Comm | 0.030891 | 0.030891 | 0.030891 | 0.0 | 3.00 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.10 Other | | 0.09386 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1508559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508559 -306.36855 -306.36855 -173.59785 -93.278182 41.77036 -469.28572 -306.36855 0 1508600 -306.37201 -306.37201 24.510519 13.373127 37.297589 22.860842 -306.37201 0 1508700 -306.3724 -306.3724 -0.53211655 -3.1258417 3.4498171 -1.920325 -306.3724 0 1508800 -306.37241 -306.37241 0.24055341 0.93875319 -0.57803376 0.3609408 -306.37241 0 1508900 -306.37241 -306.37241 0.65543762 1.0384886 0.60591106 0.32191323 -306.37241 0 1509000 -306.37241 -306.37241 0.43775427 0.55168081 0.23191992 0.52966209 -306.37241 0 1509100 -306.37241 -306.37241 0.63091692 0.66187325 0.77699338 0.45388415 -306.37241 0 1509200 -306.37241 -306.37241 0.075417185 0.22730396 0.077308132 -0.07836054 -306.37241 0 1509300 -306.37241 -306.37241 0.0036660155 0.0097236095 -0.011896951 0.013171388 -306.37241 0 1509400 -306.37241 -306.37241 0.0074317917 0.017139905 -0.0070650961 0.012220566 -306.37241 0 1509500 -306.37241 -306.37241 0.00027153865 0.00026181153 0.00035270974 0.0002000947 -306.37241 0 1509600 -306.37241 -306.37241 1.9284221e-06 5.3839716e-07 1.0301927e-05 -5.0550581e-06 -306.37241 0 1509700 -306.37241 -306.37241 1.1458914e-08 -6.6102239e-08 4.6598239e-08 5.3880742e-08 -306.37241 0 1509728 -306.37241 -306.37241 1.5731085e-08 8.1196803e-09 1.8598013e-08 2.0475563e-08 -306.37241 0 Loop time of 1.15215 on 1 procs for 1169 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 = -306.368548429 -306.372410137 -306.372410137 Force two-norm initial, final = 0.594295 4.20321e-11 Force max component initial, final = 0.556079 2.42677e-11 Final line search alpha, max atom move = 1 2.42677e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98761 | 0.98761 | 0.98761 | 0.0 | 85.72 Neigh | 0.029057 | 0.029057 | 0.029057 | 0.0 | 2.52 Comm | 0.032601 | 0.032601 | 0.032601 | 0.0 | 2.83 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.10 Other | | 0.1015 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1509728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509728 -306.40177 -306.40177 -190.75954 -62.905664 15.416254 -524.7892 -306.40177 0 1509800 -306.40625 -306.40625 -2.4241514 2.295916 -8.8716198 -0.69675025 -306.40625 0 1509900 -306.40636 -306.40636 -0.27409859 -0.20782163 -0.15785688 -0.45661725 -306.40636 0 1510000 -306.40636 -306.40636 -0.49196063 -0.28161244 -0.56808063 -0.62618881 -306.40636 0 1510100 -306.40636 -306.40636 0.042972132 -0.1358671 0.45692677 -0.19214327 -306.40636 0 1510200 -306.40636 -306.40636 0.046082302 0.014997819 0.10621088 0.017038209 -306.40636 0 1510300 -306.40636 -306.40636 0.033785952 0.03635492 -0.014161756 0.079164692 -306.40636 0 1510400 -306.40636 -306.40636 0.01726575 0.031096166 0.044654754 -0.02395367 -306.40636 0 1510500 -306.40636 -306.40636 0.024072665 0.015348499 0.032196163 0.024673334 -306.40636 0 1510600 -306.40636 -306.40636 0.00014019988 0.00013639077 0.00021353838 7.0670491e-05 -306.40636 0 1510700 -306.40636 -306.40636 5.6633257e-06 2.2560519e-05 -1.4423082e-05 8.8525402e-06 -306.40636 0 1510800 -306.40636 -306.40636 1.625724e-06 5.5885062e-07 1.2265243e-06 3.0917971e-06 -306.40636 0 1510900 -306.40636 -306.40636 -2.4762907e-08 -6.8017475e-08 -4.6209136e-08 3.9937889e-08 -306.40636 0 1511000 -306.40636 -306.40636 -6.4192617e-10 1.1064767e-09 -2.0405875e-09 -9.9166768e-10 -306.40636 0 1511075 -306.40636 -306.40636 4.4444843e-09 5.2763726e-10 2.0419015e-09 1.0763914e-08 -306.40636 0 Loop time of 1.57425 on 1 procs for 1347 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 = -306.401766007 -306.406359272 -306.406359272 Force two-norm initial, final = 0.652667 1.31821e-11 Force max component initial, final = 0.621607 1.27532e-11 Final line search alpha, max atom move = 1 1.27532e-11 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3724 | 1.3724 | 1.3724 | 0.0 | 87.18 Neigh | 0.011627 | 0.011627 | 0.011627 | 0.0 | 0.74 Comm | 0.045291 | 0.045291 | 0.045291 | 0.0 | 2.88 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.08 Other | | 0.1433 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1511075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511075 -306.44262 -306.44262 -210.07093 -55.44178 -17.698381 -557.07262 -306.44262 0 1511100 -306.44676 -306.44676 76.420591 15.661685 87.791712 125.80838 -306.44676 0 1511200 -306.44748 -306.44748 2.8053258 2.1574624 3.4724243 2.7860907 -306.44748 0 1511300 -306.44749 -306.44749 -0.47191423 -0.38484176 -0.18789105 -0.84300986 -306.44749 0 1511400 -306.44749 -306.44749 -0.7195381 -0.69259355 -0.9418573 -0.52416346 -306.44749 0 1511500 -306.44749 -306.44749 0.3845528 0.26706962 0.44968396 0.43690481 -306.44749 0 1511600 -306.44749 -306.44749 -2.2297255e-05 -0.0008031327 0.0033716725 -0.0026354315 -306.44749 0 1511700 -306.44749 -306.44749 6.9207076e-06 -1.7723156e-05 5.6547229e-06 3.2830556e-05 -306.44749 0 1511800 -306.44749 -306.44749 4.6191857e-09 -4.0440143e-08 3.4097228e-07 -2.8667458e-07 -306.44749 0 1511881 -306.44749 -306.44749 -2.0187733e-08 -1.8536683e-08 -2.3438655e-08 -1.8587862e-08 -306.44749 0 Loop time of 0.792801 on 1 procs for 806 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 = -306.442621983 -306.447494967 -306.447494967 Force two-norm initial, final = 0.689351 4.5967e-11 Force max component initial, final = 0.659571 2.77345e-11 Final line search alpha, max atom move = 1 2.77345e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65704 | 0.65704 | 0.65704 | 0.0 | 82.88 Neigh | 0.034824 | 0.034824 | 0.034824 | 0.0 | 4.39 Comm | 0.038551 | 0.038551 | 0.038551 | 0.0 | 4.86 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.06152 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1511881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511881 -306.48779 -306.48779 -213.16216 -52.73251 -47.491896 -539.26207 -306.48779 0 1511900 -306.49127 -306.49127 82.187978 63.949718 36.480017 146.1342 -306.49127 0 1512000 -306.49204 -306.49204 5.889998 4.0492977 4.2046823 9.416014 -306.49204 0 1512100 -306.49206 -306.49206 0.47408984 0.57856446 0.042847865 0.80085719 -306.49206 0 1512200 -306.49206 -306.49206 0.85064648 -0.2848057 1.2269689 1.6097763 -306.49206 0 1512300 -306.49206 -306.49206 0.0080226347 0.013176045 0.030925328 -0.020033468 -306.49206 0 1512400 -306.49206 -306.49206 0.00075756097 -0.00010792435 0.0017905453 0.00059006196 -306.49206 0 1512500 -306.49206 -306.49206 0.00015531178 8.8989681e-05 0.00056034382 -0.00018339815 -306.49206 0 1512600 -306.49206 -306.49206 -6.5295212e-07 -1.0811867e-05 1.4848553e-05 -5.9955428e-06 -306.49206 0 1512601 -306.49206 -306.49206 2.2968202e-06 2.5555836e-06 1.9463059e-06 2.3885711e-06 -306.49206 0 Loop time of 0.905664 on 1 procs for 720 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 = -306.487791193 -306.492058837 -306.492058837 Force two-norm initial, final = 0.66794 6.52156e-09 Force max component initial, final = 0.63821 3.02286e-09 Final line search alpha, max atom move = 1 3.02286e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73363 | 0.73363 | 0.73363 | 0.0 | 81.00 Neigh | 0.070745 | 0.070745 | 0.070745 | 0.0 | 7.81 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 2.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.08 Other | | 0.07925 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1512601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512601 -306.53099 -306.53099 -194.00045 -51.907667 -69.885564 -460.20812 -306.53099 0 1512700 -306.53385 -306.53385 -3.6790113 -2.2457404 -5.6522607 -3.1390326 -306.53385 0 1512800 -306.53387 -306.53387 -0.022606147 -0.58246525 0.306433 0.20821381 -306.53387 0 1512900 -306.53387 -306.53387 0.01270293 0.063091804 -0.059633269 0.034650256 -306.53387 0 1513000 -306.53387 -306.53387 -0.28958381 -0.32749427 -0.2515514 -0.28970577 -306.53387 0 1513100 -306.53387 -306.53387 0.0029486249 0.0034659521 -0.00034839999 0.0057283227 -306.53387 0 1513200 -306.53387 -306.53387 3.1775661e-06 2.8886327e-05 1.3826025e-05 -3.3179654e-05 -306.53387 0 1513300 -306.53387 -306.53387 -5.8449562e-06 -5.4377691e-06 -7.0568806e-06 -5.0402189e-06 -306.53387 0 1513355 -306.53387 -306.53387 9.9867088e-08 7.3220585e-07 -9.4634751e-07 5.1374292e-07 -306.53387 0 Loop time of 1.22858 on 1 procs for 754 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.530988528 -306.533873043 -306.533873043 Force two-norm initial, final = 0.57393 1.55207e-09 Force max component initial, final = 0.544436 1.11911e-09 Final line search alpha, max atom move = 1 1.11911e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0519 | 1.0519 | 1.0519 | 0.0 | 85.62 Neigh | 0.034735 | 0.034735 | 0.034735 | 0.0 | 2.83 Comm | 0.037013 | 0.037013 | 0.037013 | 0.0 | 3.01 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.06 Other | | 0.104 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1513355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513355 -306.56478 -306.56478 -158.8854 -56.844921 -87.475239 -332.33605 -306.56478 0 1513400 -306.56606 -306.56606 -5.3357498 -11.870635 -10.522628 6.3860132 -306.56606 0 1513500 -306.56613 -306.56613 0.38131981 -0.20948206 2.6847987 -1.3313572 -306.56613 0 1513600 -306.56614 -306.56614 1.3221798 1.3081633 1.9688623 0.68951393 -306.56614 0 1513700 -306.56614 -306.56614 0.50318478 0.40488343 0.56386665 0.54080425 -306.56614 0 1513800 -306.56614 -306.56614 -0.57341127 -0.60781133 -0.76419604 -0.34822646 -306.56614 0 1513900 -306.56614 -306.56614 -0.030757754 -0.043589876 -0.017915749 -0.030767636 -306.56614 0 Loop time of 0.75164 on 1 procs for 545 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 = -306.564780349 -306.566135826 -306.566135826 Force two-norm initial, final = 0.424756 6.91331e-05 Force max component initial, final = 0.393035 5.15339e-05 Final line search alpha, max atom move = 1 5.15339e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63359 | 0.63359 | 0.63359 | 0.0 | 84.29 Neigh | 0.035688 | 0.035688 | 0.035688 | 0.0 | 4.75 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 2.17 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.06541 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1513900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513900 -306.5834 -306.5834 -114.43921 -66.020199 -101.74537 -175.55206 -306.5834 0 1514000 -306.5837 -306.5837 -0.9769176 -4.4439462 3.1136255 -1.6004321 -306.5837 0 1514100 -306.58371 -306.58371 0.10998763 0.12358611 1.0375886 -0.83121182 -306.58371 0 1514200 -306.58371 -306.58371 0.36160031 0.70376459 -0.03484433 0.41588068 -306.58371 0 1514300 -306.58371 -306.58371 -0.0049172879 -0.0096581353 0.0044305491 -0.0095242774 -306.58371 0 1514400 -306.58371 -306.58371 0.00050885274 0.003637339 -0.0021677839 5.700314e-05 -306.58371 0 1514500 -306.58371 -306.58371 0.00096295486 0.001182194 0.00046084647 0.0012458242 -306.58371 0 1514600 -306.58371 -306.58371 3.0413218e-05 2.599471e-05 3.0416123e-05 3.482882e-05 -306.58371 0 1514700 -306.58371 -306.58371 -9.0757692e-10 -8.567762e-09 1.5862676e-08 -1.0017645e-08 -306.58371 0 1514708 -306.58371 -306.58371 -8.3136768e-08 -9.8177059e-08 -6.6337533e-08 -8.4895712e-08 -306.58371 0 Loop time of 0.821188 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 = -306.583395339 -306.583705722 -306.583705722 Force two-norm initial, final = 0.256644 1.73542e-10 Force max component initial, final = 0.207567 1.1606e-10 Final line search alpha, max atom move = 1 1.1606e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70188 | 0.70188 | 0.70188 | 0.0 | 85.47 Neigh | 0.019367 | 0.019367 | 0.019367 | 0.0 | 2.36 Comm | 0.033469 | 0.033469 | 0.033469 | 0.0 | 4.08 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.06552 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1514708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514708 -306.58462 -306.58462 -65.772716 -72.447156 -112.47323 -12.397758 -306.58462 0 1514800 -306.58468 -306.58468 0.036527563 0.30517684 0.0081690908 -0.20376324 -306.58468 0 1514900 -306.58468 -306.58468 0.10800001 0.21805759 -0.090499983 0.19644241 -306.58468 0 1515000 -306.58468 -306.58468 0.28160914 0.29475656 0.50874754 0.041323334 -306.58468 0 1515100 -306.58468 -306.58468 -0.063781302 -0.22979248 -0.23109298 0.26954155 -306.58468 0 1515200 -306.58468 -306.58468 -0.0049601885 0.077847657 0.11747574 -0.21020396 -306.58468 0 1515300 -306.58468 -306.58468 -0.014794227 0.018421406 0.0052869313 -0.068091019 -306.58468 0 1515400 -306.58468 -306.58468 0.010347187 0.031221304 0.0049385129 -0.0051182545 -306.58468 0 1515500 -306.58468 -306.58468 1.3802935e-06 4.6013923e-06 4.4652238e-06 -4.9257355e-06 -306.58468 0 1515518 -306.58468 -306.58468 1.2645204e-05 -2.4865571e-05 5.6594494e-05 6.2066887e-06 -306.58468 0 Loop time of 0.73611 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.584619901 -306.584675987 -306.584675987 Force two-norm initial, final = 0.160957 7.38026e-08 Force max component initial, final = 0.132964 6.69064e-08 Final line search alpha, max atom move = 1 6.69064e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64062 | 0.64062 | 0.64062 | 0.0 | 87.03 Neigh | 0.0034816 | 0.0034816 | 0.0034816 | 0.0 | 0.47 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 2.86 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.11 Other | | 0.06996 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1515518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515518 -306.57017 -306.57017 -15.388063 -65.072559 -118.1012 137.00957 -306.57017 0 1515600 -306.57065 -306.57065 -2.167557 0.40027788 -2.4193218 -4.4836272 -306.57065 0 1515700 -306.57066 -306.57066 0.30518881 0.27888246 0.33591386 0.30077011 -306.57066 0 1515800 -306.57066 -306.57066 0.0011455905 0.023860199 -0.0086142775 -0.01180915 -306.57066 0 1515900 -306.57066 -306.57066 0.0018215096 0.0015283852 0.00080894598 0.0031271976 -306.57066 0 1516000 -306.57066 -306.57066 -5.4221787e-06 3.2646541e-06 -2.2189416e-05 2.6582252e-06 -306.57066 0 1516091 -306.57066 -306.57066 7.9816758e-08 1.2384403e-07 9.4219197e-08 2.1387045e-08 -306.57066 0 Loop time of 0.793445 on 1 procs for 573 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 = -306.570169383 -306.570657856 -306.570657856 Force two-norm initial, final = 0.2399 3.59694e-10 Force max component initial, final = 0.161957 1.46404e-10 Final line search alpha, max atom move = 1 1.46404e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68312 | 0.68312 | 0.68312 | 0.0 | 86.10 Neigh | 0.024708 | 0.024708 | 0.024708 | 0.0 | 3.11 Comm | 0.01694 | 0.01694 | 0.01694 | 0.0 | 2.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.06798 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1516091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516091 -306.54442 -306.54442 46.102166 -13.157895 -115.58188 267.04628 -306.54442 0 1516100 -306.54549 -306.54549 -54.751058 -96.597636 7.9414182 -75.596954 -306.54549 0 1516200 -306.5457 -306.5457 1.1755222 0.76207334 1.3680159 1.3964774 -306.5457 0 1516300 -306.54571 -306.54571 -0.070546954 -0.58813673 0.13120158 0.24529429 -306.54571 0 1516400 -306.54571 -306.54571 -0.16946228 -0.37237579 -0.058826384 -0.077184675 -306.54571 0 1516500 -306.54571 -306.54571 -0.00032815753 0.013379134 -0.0085440289 -0.0058195777 -306.54571 0 1516600 -306.54571 -306.54571 -1.1589448e-06 -3.6126882e-05 1.4049485e-05 1.8600563e-05 -306.54571 0 1516638 -306.54571 -306.54571 7.5312134e-05 9.3585296e-05 6.298744e-05 6.9363666e-05 -306.54571 0 Loop time of 0.996671 on 1 procs for 547 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 = -306.544421015 -306.545707869 -306.545707869 Force two-norm initial, final = 0.365157 2.60495e-07 Force max component initial, final = 0.315669 1.10638e-07 Final line search alpha, max atom move = 1 1.10638e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90063 | 0.90063 | 0.90063 | 0.0 | 90.36 Neigh | 0.026792 | 0.026792 | 0.026792 | 0.0 | 2.69 Comm | 0.016479 | 0.016479 | 0.016479 | 0.0 | 1.65 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.05209 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1516638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516638 -306.51248 -306.51248 114.61597 79.112216 -103.91131 368.64701 -306.51248 0 1516700 -306.51452 -306.51452 -4.0582006 -8.793765 0.07765287 -3.4584897 -306.51452 0 1516800 -306.51456 -306.51456 -0.033858756 -0.24160404 0.13880154 0.0012262304 -306.51456 0 1516900 -306.51456 -306.51456 -0.053194786 -0.66557548 -0.24135752 0.74734863 -306.51456 0 1517000 -306.51456 -306.51456 0.62528232 1.3827574 0.20575244 0.28733711 -306.51456 0 1517100 -306.51456 -306.51456 -0.12018995 -0.11627475 -0.13899567 -0.10529944 -306.51456 0 1517200 -306.51456 -306.51456 0.0031918306 0.0023090082 0.003393634 0.0038728494 -306.51456 0 1517300 -306.51456 -306.51456 1.4681047e-05 1.8641621e-05 -1.6790076e-05 4.2191594e-05 -306.51456 0 1517400 -306.51456 -306.51456 -4.9695234e-09 8.2584156e-08 -4.5035448e-08 -5.2457279e-08 -306.51456 0 1517500 -306.51456 -306.51456 1.060353e-09 5.4027121e-09 -5.4879195e-10 -1.6728612e-09 -306.51456 0 1517600 -306.51456 -306.51456 5.8277424e-09 -1.4724135e-09 1.1668202e-08 7.2874385e-09 -306.51456 0 1517648 -306.51456 -306.51456 -3.3349152e-09 -3.1488663e-09 -4.7856498e-09 -2.0702295e-09 -306.51456 0 Loop time of 1.55677 on 1 procs for 1010 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 = -306.512478326 -306.514561874 -306.514561874 Force two-norm initial, final = 0.486706 7.32869e-12 Force max component initial, final = 0.435802 5.6599e-12 Final line search alpha, max atom move = 1 5.6599e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 85.65 Neigh | 0.037371 | 0.037371 | 0.037371 | 0.0 | 2.40 Comm | 0.052099 | 0.052099 | 0.052099 | 0.0 | 3.35 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.1328 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1517648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517648 -306.54821 -306.54821 -201.2961 -52.900259 -145.91613 -405.07189 -306.54821 0 1517700 -306.5504 -306.5504 -26.25306 -63.853016 14.828202 -29.734365 -306.5504 0 1517800 -306.55056 -306.55056 -2.2077339 -2.5709413 -2.5604245 -1.4918358 -306.55056 0 1517900 -306.55056 -306.55056 -0.55590902 -0.70696164 -0.45513282 -0.50563259 -306.55056 0 1518000 -306.55056 -306.55056 -0.027363734 -0.54198104 0.023000138 0.4368897 -306.55056 0 1518100 -306.55056 -306.55056 -0.00052507953 -0.0031946244 0.014088952 -0.012469566 -306.55056 0 1518200 -306.55056 -306.55056 -0.0013472077 -0.0010866413 -0.0014874068 -0.0014675749 -306.55056 0 1518205 -306.55056 -306.55056 5.962518e-06 1.0129335e-05 -5.0658567e-05 5.8416786e-05 -306.55056 0 Loop time of 0.549801 on 1 procs for 557 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.548210176 -306.550559779 -306.550559779 Force two-norm initial, final = 0.53456 2.24622e-07 Force max component initial, final = 0.478941 6.90757e-08 Final line search alpha, max atom move = 1 6.90757e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48199 | 0.48199 | 0.48199 | 0.0 | 87.67 Neigh | 0.011188 | 0.011188 | 0.011188 | 0.0 | 2.03 Comm | 0.013833 | 0.013833 | 0.013833 | 0.0 | 2.52 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.09 Other | | 0.04219 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1518205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518205 -306.51324 -306.51324 176.73303 180.76891 -72.740685 422.17086 -306.51324 0 1518300 -306.5156 -306.5156 -0.87931677 -2.4837735 -2.3785682 2.2243914 -306.5156 0 1518400 -306.51568 -306.51568 -0.051717631 -0.23074552 -0.065908939 0.14150157 -306.51568 0 1518500 -306.51568 -306.51568 0.18056659 0.16055484 0.30214521 0.078999737 -306.51568 0 1518600 -306.51568 -306.51568 -0.01118082 -0.075773358 -0.033564432 0.075795331 -306.51568 0 1518700 -306.51568 -306.51568 -0.00023504736 0.00028874826 -0.00013342416 -0.00086046618 -306.51568 0 1518800 -306.51568 -306.51568 0.0022805628 0.0018174747 0.0025027783 0.0025214354 -306.51568 0 1518828 -306.51568 -306.51568 3.8735259e-05 4.1321477e-05 3.9510992e-05 3.5373307e-05 -306.51568 0 Loop time of 0.554031 on 1 procs for 623 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 = -306.513238857 -306.515675914 -306.515675914 Force two-norm initial, final = 0.572839 1.06442e-07 Force max component initial, final = 0.499014 4.88474e-08 Final line search alpha, max atom move = 1 4.88474e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45088 | 0.45088 | 0.45088 | 0.0 | 81.38 Neigh | 0.028866 | 0.028866 | 0.028866 | 0.0 | 5.21 Comm | 0.029393 | 0.029393 | 0.029393 | 0.0 | 5.31 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.04425 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1518828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518828 -306.4787 -306.4787 220.03059 265.49703 -50.216821 444.81157 -306.4787 0 1518900 -306.48125 -306.48125 3.8427389 8.5421349 -0.74913436 3.7352163 -306.48125 0 1519000 -306.48129 -306.48129 -0.87856294 -1.0633222 -0.6440792 -0.92828745 -306.48129 0 1519100 -306.48129 -306.48129 0.062723326 0.29413184 0.0092327156 -0.11519458 -306.48129 0 1519200 -306.48129 -306.48129 0.015866653 0.37563294 0.079039996 -0.40707298 -306.48129 0 1519300 -306.48129 -306.48129 0.0052490815 0.0047147451 0.0049309552 0.0061015444 -306.48129 0 1519340 -306.48129 -306.48129 0.00085247698 0.0007619929 0.0019648007 -0.00016936268 -306.48129 0 Loop time of 0.499996 on 1 procs for 512 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.478703075 -306.481287291 -306.481287291 Force two-norm initial, final = 0.636534 3.94006e-06 Force max component initial, final = 0.525903 2.32442e-06 Final line search alpha, max atom move = 1 2.32442e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42521 | 0.42521 | 0.42521 | 0.0 | 85.04 Neigh | 0.019052 | 0.019052 | 0.019052 | 0.0 | 3.81 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 2.42 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.04308 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519340 -306.44738 -306.44738 239.69454 310.49917 -32.995486 441.57993 -306.44738 0 1519400 -306.44963 -306.44963 -4.111378 -9.9553244 1.5453689 -3.9241785 -306.44963 0 1519500 -306.44975 -306.44975 -0.21021028 -0.49208483 0.20686748 -0.34541349 -306.44975 0 1519600 -306.44975 -306.44975 -0.79484355 -0.90505171 -0.90873437 -0.57074458 -306.44975 0 1519700 -306.44975 -306.44975 0.23167923 0.48935919 1.9054046 -1.6997261 -306.44975 0 1519800 -306.44975 -306.44975 -0.0062124423 -0.0022177911 0.023440195 -0.039859731 -306.44975 0 1519900 -306.44975 -306.44975 -0.016886519 -0.010252458 -0.015132048 -0.025275051 -306.44975 0 1519969 -306.44975 -306.44975 -0.036078037 -0.033420508 -0.037813456 -0.037000149 -306.44975 0 Loop time of 0.82319 on 1 procs for 629 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 = -306.44737722 -306.449753419 -306.449753419 Force two-norm initial, final = 0.656941 8.08836e-05 Force max component initial, final = 0.522241 4.47496e-05 Final line search alpha, max atom move = 1 4.47496e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6864 | 0.6864 | 0.6864 | 0.0 | 83.38 Neigh | 0.02356 | 0.02356 | 0.02356 | 0.0 | 2.86 Comm | 0.033222 | 0.033222 | 0.033222 | 0.0 | 4.04 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.08 Other | | 0.07922 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1519969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519969 -306.42057 -306.42057 241.07907 312.29125 -16.862062 427.80802 -306.42057 0 1520000 -306.42229 -306.42229 22.340063 -12.091189 -3.7579603 82.869337 -306.42229 0 1520100 -306.42255 -306.42255 0.23432329 0.19906393 1.2849924 -0.7810864 -306.42255 0 1520200 -306.42255 -306.42255 0.08465675 0.063370739 0.18466951 0.0059300042 -306.42255 0 1520300 -306.42255 -306.42255 -0.0046686484 -0.0022980637 0.0076326409 -0.019340522 -306.42255 0 1520400 -306.42255 -306.42255 -0.0020976129 -0.0014625153 -0.0042622266 -0.00056809682 -306.42255 0 1520500 -306.42255 -306.42255 -4.3942662e-05 -2.8746576e-05 -9.1223455e-06 -9.3959065e-05 -306.42255 0 1520600 -306.42255 -306.42255 -1.1062279e-07 7.1118601e-07 9.2762246e-08 -1.1358166e-06 -306.42255 0 1520621 -306.42255 -306.42255 2.1234848e-07 -1.0236681e-06 1.1472924e-06 5.1342115e-07 -306.42255 0 Loop time of 0.726859 on 1 procs for 652 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 = -306.420569374 -306.422549679 -306.422549679 Force two-norm initial, final = 0.639672 2.45329e-09 Force max component initial, final = 0.506126 1.3582e-09 Final line search alpha, max atom move = 1 1.3582e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59591 | 0.59591 | 0.59591 | 0.0 | 81.98 Neigh | 0.042978 | 0.042978 | 0.042978 | 0.0 | 5.91 Comm | 0.017977 | 0.017977 | 0.017977 | 0.0 | 2.47 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.09 Other | | 0.06924 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1520621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520621 -306.39921 -306.39921 225.69478 272.95236 -1.0904141 405.22239 -306.39921 0 1520700 -306.40067 -306.40067 2.7802709 2.8758187 3.9617598 1.5032341 -306.40067 0 1520800 -306.40071 -306.40071 1.8412332 -1.0580362 3.8914178 2.690318 -306.40071 0 1520900 -306.40071 -306.40071 0.82707298 1.150758 0.68125156 0.64920939 -306.40071 0 1521000 -306.40071 -306.40071 -0.1624613 -0.138805 -0.1783962 -0.17018271 -306.40071 0 1521100 -306.40071 -306.40071 -0.067851758 -0.04363965 -0.064459433 -0.095456192 -306.40071 0 1521200 -306.40071 -306.40071 -0.037139688 -0.065441691 0.075027647 -0.12100502 -306.40071 0 1521300 -306.40071 -306.40071 -0.064740238 -0.10045997 -0.045818912 -0.047941837 -306.40071 0 1521400 -306.40071 -306.40071 -0.00021332424 -6.4729454e-05 0.000285822 -0.00086106526 -306.40071 0 1521460 -306.40071 -306.40071 -5.8664456e-05 -2.883059e-05 7.8121346e-06 -0.00015497491 -306.40071 0 Loop time of 0.939164 on 1 procs for 839 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 = -306.399211622 -306.400709061 -306.400709061 Force two-norm initial, final = 0.586469 7.59434e-07 Force max component initial, final = 0.479577 1.83409e-07 Final line search alpha, max atom move = 1 1.83409e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7642 | 0.7642 | 0.7642 | 0.0 | 81.37 Neigh | 0.051331 | 0.051331 | 0.051331 | 0.0 | 5.47 Comm | 0.023828 | 0.023828 | 0.023828 | 0.0 | 2.54 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.09881 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1521460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521460 -306.38366 -306.38366 185.0216 187.10615 12.784836 355.17381 -306.38366 0 1521500 -306.38443 -306.38443 9.6634446 11.515543 8.2816171 9.1931739 -306.38443 0 1521600 -306.38459 -306.38459 -4.9064537 -8.1196295 3.4007933 -10.000525 -306.38459 0 1521700 -306.3846 -306.3846 0.1975093 0.16167207 0.20030148 0.23055437 -306.3846 0 1521800 -306.3846 -306.3846 0.068329988 -0.020569316 0.090690589 0.13486869 -306.3846 0 1521900 -306.3846 -306.3846 -3.3607165e-05 1.4368599e-05 1.4403843e-05 -0.00012959394 -306.3846 0 1522000 -306.3846 -306.3846 -2.0402808e-07 -1.9873837e-07 -2.4783771e-07 -1.6550816e-07 -306.3846 0 1522100 -306.3846 -306.3846 -2.5557615e-09 5.3080132e-10 -3.1288749e-11 -8.166797e-09 -306.3846 0 1522126 -306.3846 -306.3846 -3.2632378e-09 -5.0045504e-09 -1.312604e-09 -3.4725589e-09 -306.3846 0 Loop time of 0.819698 on 1 procs for 666 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383662767 -306.384596509 -306.384596509 Force two-norm initial, final = 0.479964 8.22917e-12 Force max component initial, final = 0.420491 5.92587e-12 Final line search alpha, max atom move = 1 5.92587e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71057 | 0.71057 | 0.71057 | 0.0 | 86.69 Neigh | 0.021178 | 0.021178 | 0.021178 | 0.0 | 2.58 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 2.25 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.08 Other | | 0.06873 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 51 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522126 -306.37329 -306.37329 119.67949 61.236512 26.217133 271.58481 -306.37329 0 1522200 -306.37368 -306.37368 -4.2747882 -9.1696915 3.5676273 -7.2223005 -306.37368 0 1522300 -306.37371 -306.37371 -0.52294897 -0.57158288 -0.54260946 -0.45465458 -306.37371 0 1522400 -306.37371 -306.37371 0.00024352834 0.1382042 0.062832545 -0.20030616 -306.37371 0 1522500 -306.37371 -306.37371 -0.22832746 -0.28993544 -0.061849065 -0.33319788 -306.37371 0 1522550 -306.37371 -306.37371 -0.024790844 -0.024613339 -0.028686251 -0.021072943 -306.37371 0 Loop time of 0.838774 on 1 procs for 424 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 = -306.373288132 -306.373713485 -306.373713485 Force two-norm initial, final = 0.33294 5.73348e-05 Force max component initial, final = 0.321624 3.39812e-05 Final line search alpha, max atom move = 1 3.39812e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66463 | 0.66463 | 0.66463 | 0.0 | 79.24 Neigh | 0.079004 | 0.079004 | 0.079004 | 0.0 | 9.42 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 3.22 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.05 Other | | 0.06761 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522550 -306.36708 -306.36708 43.941285 -77.421994 38.150351 171.0955 -306.36708 0 1522600 -306.36724 -306.36724 -2.9378043 -5.0013941 7.4393085 -11.251327 -306.36724 0 1522700 -306.36725 -306.36725 -0.25471484 -1.8119299 0.30894652 0.73883882 -306.36725 0 1522800 -306.36725 -306.36725 0.037487595 0.02479859 0.052446152 0.035218043 -306.36725 0 1522900 -306.36725 -306.36725 -0.00029185519 -0.0035022857 0.014128637 -0.011501916 -306.36725 0 1523000 -306.36725 -306.36725 -1.5371597e-05 -1.2780667e-05 -1.5105633e-05 -1.8228491e-05 -306.36725 0 1523100 -306.36725 -306.36725 3.3933393e-09 -5.8829008e-09 -2.138325e-09 1.8201244e-08 -306.36725 0 1523200 -306.36725 -306.36725 4.9401254e-08 2.2680921e-08 7.4764426e-08 5.0758413e-08 -306.36725 0 1523203 -306.36725 -306.36725 3.9744216e-09 1.0175625e-08 -1.9095669e-09 3.657207e-09 -306.36725 0 Loop time of 0.72415 on 1 procs for 653 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 = -306.367079583 -306.367253143 -306.367253143 Force two-norm initial, final = 0.228992 1.59124e-11 Force max component initial, final = 0.202659 1.20558e-11 Final line search alpha, max atom move = 1 1.20558e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56393 | 0.56393 | 0.56393 | 0.0 | 77.87 Neigh | 0.070261 | 0.070261 | 0.070261 | 0.0 | 9.70 Comm | 0.01819 | 0.01819 | 0.01819 | 0.0 | 2.51 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.08 Other | | 0.07102 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523203 -306.36456 -306.36456 -27.156648 -198.11679 48.535294 68.111556 -306.36456 0 1523300 -306.36481 -306.36481 0.071297888 0.11269484 -0.026407333 0.12760615 -306.36481 0 1523400 -306.36481 -306.36481 0.85084375 0.97149192 -0.28302357 1.8640629 -306.36481 0 1523500 -306.36481 -306.36481 0.1354511 0.15821613 0.3548893 -0.10675213 -306.36481 0 1523600 -306.36481 -306.36481 -0.071741155 -0.037941091 -0.26418538 0.086903003 -306.36481 0 1523700 -306.36481 -306.36481 7.6530715e-05 0.00035499011 -0.0086858579 0.00856046 -306.36481 0 1523800 -306.36481 -306.36481 0.0011875456 -0.00024218217 -0.00095152472 0.0047563437 -306.36481 0 1523839 -306.36481 -306.36481 7.0634719e-05 0.0002763535 -0.00073634184 0.0006718925 -306.36481 0 Loop time of 0.634073 on 1 procs for 636 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 = -306.364562633 -306.364808621 -306.364808621 Force two-norm initial, final = 0.260677 1.27469e-06 Force max component initial, final = 0.234681 8.72093e-07 Final line search alpha, max atom move = 1 8.72093e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55705 | 0.55705 | 0.55705 | 0.0 | 87.85 Neigh | 0.0078142 | 0.0078142 | 0.0078142 | 0.0 | 1.23 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 2.56 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.09 Other | | 0.05231 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1523839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523839 -306.36601 -306.36601 -83.532823 -278.28013 59.626935 -31.945277 -306.36601 0 1523900 -306.3666 -306.3666 -0.86900624 -1.3658878 -1.3433556 0.10222476 -306.3666 0 1524000 -306.3666 -306.3666 -0.52083885 -0.90951452 -0.20801633 -0.44498571 -306.3666 0 1524100 -306.3666 -306.3666 -0.13446067 -0.18030681 0.046187761 -0.26926295 -306.3666 0 1524200 -306.3666 -306.3666 -0.015575531 -0.013411635 -0.024481652 -0.0088333068 -306.3666 0 1524300 -306.3666 -306.3666 0.00025820115 8.1001861e-06 0.0005006183 0.00026588497 -306.3666 0 1524400 -306.3666 -306.3666 2.6309958e-05 1.783487e-05 3.1836475e-05 2.9258528e-05 -306.3666 0 1524446 -306.3666 -306.3666 1.883662e-06 1.8744643e-06 2.5840863e-06 1.1924354e-06 -306.3666 0 Loop time of 0.635239 on 1 procs for 607 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 = -306.366012784 -306.366602732 -306.366602732 Force two-norm initial, final = 0.348876 5.19956e-09 Force max component initial, final = 0.329622 3.05973e-09 Final line search alpha, max atom move = 1 3.05973e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55335 | 0.55335 | 0.55335 | 0.0 | 87.11 Neigh | 0.012646 | 0.012646 | 0.012646 | 0.0 | 1.99 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 2.56 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.10 Other | | 0.05227 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1524446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524446 -306.37228 -306.37228 -119.01434 -304.22864 70.928378 -123.74275 -306.37228 0 1524500 -306.37335 -306.37335 -8.6329594 -16.496555 0.50429018 -9.9066132 -306.37335 0 1524600 -306.37337 -306.37337 -1.5162381 -0.7890657 -1.2841306 -2.475518 -306.37337 0 1524700 -306.37337 -306.37337 0.058970869 0.029712525 0.036473807 0.11072628 -306.37337 0 1524800 -306.37337 -306.37337 -0.1021671 -0.25686407 -0.19998063 0.15034341 -306.37337 0 1524900 -306.37337 -306.37337 0.0068405245 -0.021110989 0.0086487042 0.032983858 -306.37337 0 1525000 -306.37337 -306.37337 0.0040126493 -0.0031693632 0.0080928417 0.0071144695 -306.37337 0 1525004 -306.37337 -306.37337 0.0018351517 0.0083425136 0.0014968014 -0.00433386 -306.37337 0 Loop time of 0.650844 on 1 procs for 558 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 = -306.37227636 -306.373372126 -306.373372126 Force two-norm initial, final = 0.410903 1.13759e-05 Force max component initial, final = 0.3603 9.88151e-06 Final line search alpha, max atom move = 1 9.88151e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53892 | 0.53892 | 0.53892 | 0.0 | 82.80 Neigh | 0.0073678 | 0.0073678 | 0.0073678 | 0.0 | 1.13 Comm | 0.042574 | 0.042574 | 0.042574 | 0.0 | 6.54 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.08 Other | | 0.06134 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1525004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525004 -306.38433 -306.38433 -131.76671 -275.69747 81.264304 -200.86696 -306.38433 0 1525100 -306.38592 -306.38592 -2.9914981 -2.6025011 -3.8710655 -2.5009279 -306.38592 0 1525200 -306.38594 -306.38594 -0.33480141 0.26769566 -2.2010541 0.92895421 -306.38594 0 1525300 -306.38594 -306.38594 -0.14253932 -0.27421085 0.22703966 -0.38044679 -306.38594 0 1525400 -306.38594 -306.38594 0.0054562599 -0.0099940708 -0.0026699841 0.029032835 -306.38594 0 1525500 -306.38594 -306.38594 -0.0025817318 0.0054089653 0.0015132187 -0.014667379 -306.38594 0 1525600 -306.38594 -306.38594 0.0023440532 -0.0020018515 0.00010693879 0.0089270723 -306.38594 0 1525700 -306.38594 -306.38594 -0.00033398972 0.00033073104 1.4056933e-05 -0.0013467571 -306.38594 0 1525800 -306.38594 -306.38594 8.7157175e-07 8.9216114e-07 8.4784615e-07 8.7470796e-07 -306.38594 0 1525890 -306.38594 -306.38594 5.1087595e-09 8.2452253e-09 -4.9631653e-09 1.2044218e-08 -306.38594 0 Loop time of 0.838086 on 1 procs for 886 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.384327011 -306.38593917 -306.38593917 Force two-norm initial, final = 0.431097 2.22622e-11 Force max component initial, final = 0.326429 1.42602e-11 Final line search alpha, max atom move = 1 1.42602e-11 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71115 | 0.71115 | 0.71115 | 0.0 | 84.85 Neigh | 0.025763 | 0.025763 | 0.025763 | 0.0 | 3.07 Comm | 0.024999 | 0.024999 | 0.024999 | 0.0 | 2.98 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.11 Other | | 0.07514 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1525890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525890 -306.40235 -306.40235 -121.0081 -204.26262 94.364817 -253.1265 -306.40235 0 1525900 -306.40375 -306.40375 -21.81219 -37.565195 -131.79181 103.92043 -306.40375 0 1526000 -306.40425 -306.40425 -2.0983857 -3.0232701 -2.281771 -0.99011591 -306.40425 0 1526100 -306.40427 -306.40427 -0.4316655 -0.81385422 -0.015003513 -0.46613877 -306.40427 0 1526200 -306.40427 -306.40427 -0.54725809 -0.44790192 -0.5207961 -0.67307625 -306.40427 0 1526300 -306.40427 -306.40427 -0.40857258 -0.36967957 -0.42017059 -0.43586758 -306.40427 0 1526400 -306.40427 -306.40427 0.014961998 0.015492781 0.01580291 0.013590304 -306.40427 0 1526500 -306.40427 -306.40427 -2.3602819e-05 -0.00029636983 -0.00047449044 0.00070005182 -306.40427 0 1526600 -306.40427 -306.40427 6.3073794e-05 6.6763635e-05 5.4241104e-05 6.8216642e-05 -306.40427 0 1526700 -306.40427 -306.40427 1.2966557e-07 7.3068137e-09 1.3295958e-07 2.487303e-07 -306.40427 0 1526800 -306.40427 -306.40427 1.1894688e-08 1.4849268e-08 6.8526118e-09 1.3982185e-08 -306.40427 0 1526872 -306.40427 -306.40427 -6.5093063e-11 8.6092695e-10 -1.1488737e-11 -1.0447174e-09 -306.40427 0 Loop time of 1.03689 on 1 procs for 982 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 = -306.402346007 -306.404269793 -306.404269793 Force two-norm initial, final = 0.418472 5.41476e-12 Force max component initial, final = 0.299614 1.51159e-12 Final line search alpha, max atom move = 1 1.51159e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87394 | 0.87394 | 0.87394 | 0.0 | 84.28 Neigh | 0.029854 | 0.029854 | 0.029854 | 0.0 | 2.88 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 2.49 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.09 Other | | 0.1061 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1526872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526872 -306.42461 -306.42461 -89.672367 -108.2956 107.59365 -268.31514 -306.42461 0 1526900 -306.42616 -306.42616 5.4848668 -38.109686 -4.4774234 59.04171 -306.42616 0 1527000 -306.42641 -306.42641 -2.5087457 -4.4504016 -2.3492059 -0.72662955 -306.42641 0 1527100 -306.42641 -306.42641 -2.2174395 -4.6047447 0.0062492767 -2.053823 -306.42641 0 1527200 -306.42641 -306.42641 -1.391575 0.079021729 -2.4233191 -1.8304277 -306.42641 0 1527300 -306.42642 -306.42642 -0.76991911 -0.76962893 -0.97216332 -0.56796507 -306.42642 0 1527400 -306.42642 -306.42642 -0.0540209 0.83750141 -0.4003663 -0.59919781 -306.42642 0 1527500 -306.42642 -306.42642 0.13273774 0.26235445 0.12154145 0.014317337 -306.42642 0 1527600 -306.42642 -306.42642 0.056164772 0.059798445 0.060995876 0.047699996 -306.42642 0 1527700 -306.42642 -306.42642 0.00049439327 0.00045030648 0.00053596802 0.0004969053 -306.42642 0 1527800 -306.42642 -306.42642 8.5751456e-06 1.2385417e-05 -2.9629737e-06 1.6302993e-05 -306.42642 0 1527900 -306.42642 -306.42642 2.5840302e-09 4.2842794e-09 2.1084799e-08 -1.7616988e-08 -306.42642 0 1527901 -306.42642 -306.42642 2.0461571e-09 -5.4394048e-09 -5.7235621e-08 6.8813497e-08 -306.42642 0 Loop time of 1.12732 on 1 procs for 1029 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 = -306.424606272 -306.426420112 -306.426420112 Force two-norm initial, final = 0.382011 1.20682e-10 Force max component initial, final = 0.317491 8.14437e-11 Final line search alpha, max atom move = 1 8.14437e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96135 | 0.96135 | 0.96135 | 0.0 | 85.28 Neigh | 0.047406 | 0.047406 | 0.047406 | 0.0 | 4.21 Comm | 0.02866 | 0.02866 | 0.02866 | 0.0 | 2.54 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.09 Other | | 0.08867 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 77 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527901 -306.44743 -306.44743 -43.486242 -8.4647439 114.3055 -236.29949 -306.44743 0 1528000 -306.44861 -306.44861 4.6264114 4.7554836 4.481745 4.6420056 -306.44861 0 1528100 -306.44866 -306.44866 -0.25741492 -0.026418854 -0.76183805 0.016012149 -306.44866 0 1528200 -306.44866 -306.44866 -0.15955205 -0.11677785 -0.17806361 -0.18381469 -306.44866 0 1528300 -306.44866 -306.44866 -0.0016915061 0.023228553 -0.021743673 -0.0065593982 -306.44866 0 1528352 -306.44866 -306.44866 0.025488877 0.013300921 0.030348677 0.032817034 -306.44866 0 Loop time of 0.550858 on 1 procs for 451 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 = -306.447430067 -306.448658021 -306.448658021 Force two-norm initial, final = 0.323135 5.57765e-05 Force max component initial, final = 0.279529 3.88321e-05 Final line search alpha, max atom move = 1 3.88321e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43626 | 0.43626 | 0.43626 | 0.0 | 79.20 Neigh | 0.032541 | 0.032541 | 0.032541 | 0.0 | 5.91 Comm | 0.042607 | 0.042607 | 0.042607 | 0.0 | 7.73 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.08 Other | | 0.03896 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1528352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528352 -306.46569 -306.46569 3.6634955 56.362119 112.32905 -157.70068 -306.46569 0 1528400 -306.46611 -306.46611 -6.4659526 -11.851004 -6.7723629 -0.77449066 -306.46611 0 1528500 -306.46616 -306.46616 0.012844027 -0.71660095 0.46340178 0.29173125 -306.46616 0 1528600 -306.46616 -306.46616 -1.2932782 -2.1124618 -0.55653917 -1.2108336 -306.46616 0 1528700 -306.46616 -306.46616 0.018398019 -0.22078198 0.4102751 -0.13429906 -306.46616 0 1528800 -306.46616 -306.46616 -0.021132024 -0.33529282 0.15455631 0.11734043 -306.46616 0 1528900 -306.46616 -306.46616 -5.9842898e-05 -0.0037672825 -0.0050229652 0.0086107189 -306.46616 0 1529000 -306.46616 -306.46616 -0.00020992615 -0.00024951356 -0.000221264 -0.00015900087 -306.46616 0 1529100 -306.46616 -306.46616 -1.2873487e-07 6.6947712e-06 -3.6610288e-06 -3.419947e-06 -306.46616 0 1529200 -306.46616 -306.46616 -1.9626635e-08 -6.9690038e-09 -4.013595e-08 -1.177495e-08 -306.46616 0 1529229 -306.46616 -306.46616 5.9198281e-09 1.8635063e-08 -5.2780409e-09 4.4024626e-09 -306.46616 0 Loop time of 1.0386 on 1 procs for 877 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 = -306.465686706 -306.466157238 -306.466157238 Force two-norm initial, final = 0.244068 2.55381e-11 Force max component initial, final = 0.186515 2.20361e-11 Final line search alpha, max atom move = 1 2.20361e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87102 | 0.87102 | 0.87102 | 0.0 | 83.86 Neigh | 0.034347 | 0.034347 | 0.034347 | 0.0 | 3.31 Comm | 0.041279 | 0.041279 | 0.041279 | 0.0 | 3.97 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.08 Other | | 0.09091 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1529229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529229 -306.47437 -306.47437 49.804918 86.45128 103.72749 -40.764013 -306.47437 0 1529300 -306.47442 -306.47442 -0.39274201 0.90026584 -2.2493701 0.17087829 -306.47442 0 1529400 -306.47442 -306.47442 0.65896362 0.26632963 0.94169732 0.7688639 -306.47442 0 1529500 -306.47442 -306.47442 0.24032793 0.23153266 0.26624462 0.2232065 -306.47442 0 1529600 -306.47442 -306.47442 0.48325398 -0.28593922 0.88084087 0.8548603 -306.47442 0 1529700 -306.47442 -306.47442 0.10975428 0.090120552 0.083423063 0.15571923 -306.47442 0 1529800 -306.47442 -306.47442 0.081810052 0.039876781 0.080447602 0.12510577 -306.47442 0 1529900 -306.47442 -306.47442 0.0015168803 0.0029506635 0.002767385 -0.0011674074 -306.47442 0 1530000 -306.47442 -306.47442 -0.00038416335 -0.00021378458 -0.00058991544 -0.00034879001 -306.47442 0 1530008 -306.47442 -306.47442 -1.3428114e-05 -0.00016934574 -0.00048610538 0.00061516678 -306.47442 0 Loop time of 0.812039 on 1 procs for 779 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 = -306.474370024 -306.47441772 -306.47441772 Force two-norm initial, final = 0.167536 9.71278e-07 Force max component initial, final = 0.122671 7.27649e-07 Final line search alpha, max atom move = 1 7.27649e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71415 | 0.71415 | 0.71415 | 0.0 | 87.94 Neigh | 0.0092263 | 0.0092263 | 0.0092263 | 0.0 | 1.14 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 2.57 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.09 Other | | 0.06693 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1530008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530008 -306.47096 -306.47096 92.911538 94.647537 91.138828 92.948251 -306.47096 0 1530100 -306.47132 -306.47132 1.4059143 1.3939508 1.4533111 1.370481 -306.47132 0 1530200 -306.47132 -306.47132 0.071640437 0.062233767 0.081382428 0.071305116 -306.47132 0 1530300 -306.47132 -306.47132 0.045134412 0.042423202 0.047144652 0.045835384 -306.47132 0 1530400 -306.47132 -306.47132 -0.0020336621 -0.0062177337 0.0017321795 -0.0016154322 -306.47132 0 1530500 -306.47132 -306.47132 5.4527805e-08 -1.0276378e-06 1.316305e-06 -1.2508377e-07 -306.47132 0 1530600 -306.47132 -306.47132 -8.4451021e-09 -1.8612413e-08 -7.6882711e-08 7.0159818e-08 -306.47132 0 1530677 -306.47132 -306.47132 -3.0180522e-09 -1.9155972e-09 -2.4652638e-09 -4.6732956e-09 -306.47132 0 Loop time of 0.682828 on 1 procs for 669 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 = -306.470957801 -306.471324593 -306.471324593 Force two-norm initial, final = 0.2 7.08496e-12 Force max component initial, final = 0.111938 5.52744e-12 Final line search alpha, max atom move = 1 5.52744e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5772 | 0.5772 | 0.5772 | 0.0 | 84.53 Neigh | 0.01577 | 0.01577 | 0.01577 | 0.0 | 2.31 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 3.49 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.0653 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1530677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530677 -306.45656 -306.45656 124.62333 85.551734 75.144205 213.17404 -306.45656 0 1530700 -306.45772 -306.45772 36.080983 21.008326 13.855256 73.379366 -306.45772 0 1530800 -306.45791 -306.45791 0.53924611 -3.8566622 3.9976977 1.4767028 -306.45791 0 1530900 -306.45791 -306.45791 0.50261525 0.74287627 0.21778617 0.54718332 -306.45791 0 1531000 -306.45791 -306.45791 0.7632583 -0.059659124 1.2343866 1.1150474 -306.45791 0 1531100 -306.45791 -306.45791 -0.00069612183 0.048479597 -0.077352376 0.026784413 -306.45791 0 1531200 -306.45791 -306.45791 -0.00029535853 0.0020718345 -0.0011865829 -0.0017713272 -306.45791 0 1531300 -306.45791 -306.45791 -0.00019934435 -9.3124604e-05 -0.00021391106 -0.00029099738 -306.45791 0 1531400 -306.45791 -306.45791 -1.0779944e-08 1.5455751e-08 -2.3036935e-08 -2.4758648e-08 -306.45791 0 1531422 -306.45791 -306.45791 -1.0877146e-06 -1.0141653e-06 -1.2786048e-06 -9.7037372e-07 -306.45791 0 Loop time of 0.780385 on 1 procs for 745 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 = -306.456562212 -306.45791226 -306.45791226 Force two-norm initial, final = 0.308307 2.25042e-09 Force max component initial, final = 0.25216 1.5128e-09 Final line search alpha, max atom move = 1 1.5128e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64754 | 0.64754 | 0.64754 | 0.0 | 82.98 Neigh | 0.044947 | 0.044947 | 0.044947 | 0.0 | 5.76 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 2.89 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.10 Other | | 0.06448 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531422 -306.43497 -306.43497 139.12807 65.588523 55.204092 296.59158 -306.43497 0 1531500 -306.43739 -306.43739 -2.201067 -12.380843 -8.7227914 14.500433 -306.43739 0 1531600 -306.43744 -306.43744 -0.81176653 -0.081231739 -1.4484172 -0.90565067 -306.43744 0 1531700 -306.43744 -306.43744 -0.30562924 -0.82881986 0.073034018 -0.16110189 -306.43744 0 1531800 -306.43744 -306.43744 -0.027640731 0.078663823 -0.22976265 0.068176639 -306.43744 0 1531900 -306.43744 -306.43744 -0.0046746976 0.024612094 -0.025318509 -0.013317678 -306.43744 0 1531910 -306.43744 -306.43744 -0.0013682473 -0.002704194 0.0090828198 -0.010483368 -306.43744 0 Loop time of 0.521208 on 1 procs for 488 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 = -306.434969464 -306.437441929 -306.437441929 Force two-norm initial, final = 0.398192 1.78073e-05 Force max component initial, final = 0.350923 1.24027e-05 Final line search alpha, max atom move = 1 1.24027e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42513 | 0.42513 | 0.42513 | 0.0 | 81.57 Neigh | 0.042896 | 0.042896 | 0.042896 | 0.0 | 8.23 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 2.86 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.03765 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 101 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 : 1531910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531910 -306.4105 -306.4105 136.45634 41.421058 31.334027 336.61395 -306.4105 0 1532000 -306.41368 -306.41368 4.8875437 6.5537219 3.4861609 4.6227484 -306.41368 0 1532100 -306.41372 -306.41372 -0.87532438 -0.55983027 -1.1780585 -0.88808439 -306.41372 0 1532200 -306.41372 -306.41372 -0.60906297 -0.53687228 -0.38314541 -0.90717121 -306.41372 0 1532300 -306.41372 -306.41372 -0.044767257 -0.12030025 -0.2671019 0.25310038 -306.41372 0 1532385 -306.41372 -306.41372 0.072841498 0.08210457 0.07923422 0.057185705 -306.41372 0 Loop time of 0.630188 on 1 procs for 475 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 = -306.410501779 -306.413723321 -306.413723321 Force two-norm initial, final = 0.443738 0.000152961 Force max component initial, final = 0.398397 9.72141e-05 Final line search alpha, max atom move = 1 9.72141e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45604 | 0.45604 | 0.45604 | 0.0 | 72.37 Neigh | 0.092009 | 0.092009 | 0.092009 | 0.0 | 14.60 Comm | 0.030402 | 0.030402 | 0.030402 | 0.0 | 4.82 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.07 Other | | 0.05124 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1532385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532385 -306.38646 -306.38646 123.01224 19.912805 5.711913 343.41199 -306.38646 0 1532400 -306.38948 -306.38948 -35.934143 -54.634091 -52.004071 -1.1642667 -306.38948 0 1532500 -306.38987 -306.38987 -14.171937 -28.051358 -12.198055 -2.2663987 -306.38987 0 1532600 -306.3899 -306.3899 0.4850654 -0.060908325 1.4243772 0.091727332 -306.3899 0 1532700 -306.3899 -306.3899 0.24439762 0.22757722 0.067822754 0.43779289 -306.3899 0 1532800 -306.3899 -306.3899 -0.12664401 -0.20910797 -0.075884274 -0.094939787 -306.3899 0 1532900 -306.3899 -306.3899 -0.0072612535 0.010545709 -0.022768597 -0.009560872 -306.3899 0 1533000 -306.3899 -306.3899 -0.0050433497 -0.011003236 0.0014760293 -0.0056028421 -306.3899 0 1533100 -306.3899 -306.3899 -0.0053917597 -0.0052977342 -0.0051865905 -0.0056909543 -306.3899 0 1533103 -306.3899 -306.3899 0.00050560238 0.00035041798 0.0010642722 0.00010211697 -306.3899 0 Loop time of 0.761604 on 1 procs for 718 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 = -306.386459451 -306.389897447 -306.389897447 Force two-norm initial, final = 0.452281 7.17041e-06 Force max component initial, final = 0.406566 1.59532e-06 Final line search alpha, max atom move = 1 1.59532e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6473 | 0.6473 | 0.6473 | 0.0 | 84.99 Neigh | 0.03614 | 0.03614 | 0.03614 | 0.0 | 4.75 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 2.47 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.10 Other | | 0.0585 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1533103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533103 -306.3648 -306.3648 112.25615 16.765312 -16.464912 336.46806 -306.3648 0 1533200 -306.36806 -306.36806 1.0577805 4.0488681 5.1919998 -6.0675264 -306.36806 0 1533300 -306.36808 -306.36808 -0.013912145 0.040045556 -0.074817357 -0.0069646351 -306.36808 0 1533400 -306.36808 -306.36808 0.086039667 0.15890169 0.053722495 0.045494811 -306.36808 0 1533500 -306.36808 -306.36808 -0.00098194509 -0.00033014512 -0.00051867163 -0.0020970185 -306.36808 0 1533572 -306.36808 -306.36808 0.00042021297 -0.00022440392 -0.00021522293 0.0017002658 -306.36808 0 Loop time of 0.581002 on 1 procs for 469 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 = -306.364800067 -306.368081015 -306.368081015 Force two-norm initial, final = 0.444871 4.5491e-06 Force max component initial, final = 0.398457 2.01325e-06 Final line search alpha, max atom move = 1 2.01325e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46709 | 0.46709 | 0.46709 | 0.0 | 80.39 Neigh | 0.041757 | 0.041757 | 0.041757 | 0.0 | 7.19 Comm | 0.014258 | 0.014258 | 0.014258 | 0.0 | 2.45 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.08 Other | | 0.05735 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1533572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533572 -306.34635 -306.34635 117.65631 51.314088 -32.146153 333.80099 -306.34635 0 1533600 -306.34915 -306.34915 48.230955 92.070213 66.849037 -14.226384 -306.34915 0 1533700 -306.34932 -306.34932 0.55973402 0.62119402 0.67724146 0.38076658 -306.34932 0 1533800 -306.34933 -306.34933 -0.20441217 -0.18412899 0.089325413 -0.51843295 -306.34933 0 1533900 -306.34933 -306.34933 -0.36276892 0.15541808 -1.1126497 -0.13107516 -306.34933 0 1534000 -306.34933 -306.34933 -0.018743735 0.11740903 -0.23078112 0.057140884 -306.34933 0 1534100 -306.34933 -306.34933 -0.0075134377 -0.018486081 -0.0029575759 -0.0010966566 -306.34933 0 1534200 -306.34933 -306.34933 -0.0001927501 -0.00016552104 -0.00030365851 -0.00010907077 -306.34933 0 1534300 -306.34933 -306.34933 -1.2986343e-05 -1.3085997e-05 -1.2887756e-05 -1.2985275e-05 -306.34933 0 1534400 -306.34933 -306.34933 -1.0161567e-08 -4.3920621e-08 -2.6534781e-08 3.99707e-08 -306.34933 0 1534440 -306.34933 -306.34933 -3.3134646e-09 5.1696254e-10 -2.9365025e-09 -7.5208537e-09 -306.34933 0 Loop time of 0.847877 on 1 procs for 868 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 = -306.346348503 -306.349330359 -306.349330359 Force two-norm initial, final = 0.44366 1.36366e-11 Force max component initial, final = 0.395401 8.90782e-12 Final line search alpha, max atom move = 1 8.90782e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73061 | 0.73061 | 0.73061 | 0.0 | 86.17 Neigh | 0.023991 | 0.023991 | 0.023991 | 0.0 | 2.83 Comm | 0.023111 | 0.023111 | 0.023111 | 0.0 | 2.73 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.10 Other | | 0.0692 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1534440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534440 -306.33128 -306.33128 130.88579 100.445 -42.560664 334.77304 -306.33128 0 1534500 -306.33382 -306.33382 16.220358 24.614899 7.5606181 16.485558 -306.33382 0 1534600 -306.33388 -306.33388 -2.4279951 -3.6662592 -3.2489547 -0.3687716 -306.33388 0 1534700 -306.33388 -306.33388 0.70114381 0.788608 0.69451911 0.62030432 -306.33388 0 1534800 -306.33388 -306.33388 -0.0083228647 -0.20062068 0.25397957 -0.078327489 -306.33388 0 1534852 -306.33388 -306.33388 -0.012917897 -0.021323033 -0.0082620331 -0.0091686241 -306.33388 0 Loop time of 0.760015 on 1 procs for 412 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 = -306.331279469 -306.333880111 -306.333880111 Force two-norm initial, final = 0.452109 4.55344e-05 Force max component initial, final = 0.396654 2.52695e-05 Final line search alpha, max atom move = 1 2.52695e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60595 | 0.60595 | 0.60595 | 0.0 | 79.73 Neigh | 0.035726 | 0.035726 | 0.035726 | 0.0 | 4.70 Comm | 0.032836 | 0.032836 | 0.032836 | 0.0 | 4.32 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.05 Other | | 0.08502 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1534852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534852 -306.31942 -306.31942 140.16182 139.36077 -48.751723 329.87643 -306.31942 0 1534900 -306.3215 -306.3215 -2.8572976 -6.4826661 -2.8810399 0.79181323 -306.3215 0 1535000 -306.32156 -306.32156 0.015186694 0.29415634 -0.026192073 -0.22240419 -306.32156 0 1535100 -306.32156 -306.32156 0.20873782 0.27562662 0.17932318 0.17126367 -306.32156 0 1535200 -306.32156 -306.32156 0.0019754009 0.0010023663 0.0016057852 0.0033180512 -306.32156 0 1535300 -306.32156 -306.32156 1.1855776e-05 -0.00026875507 0.00017852163 0.00012580077 -306.32156 0 1535306 -306.32156 -306.32156 3.3251895e-05 -0.00062772347 0.00060231494 0.00012516421 -306.32156 0 Loop time of 0.790263 on 1 procs for 454 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 = -306.319418806 -306.321561838 -306.321561838 Force two-norm initial, final = 0.455533 1.05909e-06 Force max component initial, final = 0.390956 7.44058e-07 Final line search alpha, max atom move = 1 7.44058e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65161 | 0.65161 | 0.65161 | 0.0 | 82.46 Neigh | 0.036943 | 0.036943 | 0.036943 | 0.0 | 4.67 Comm | 0.027339 | 0.027339 | 0.027339 | 0.0 | 3.46 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.07 Other | | 0.07373 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1535306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535306 -306.31054 -306.31054 145.88723 164.07287 -48.938022 322.52685 -306.31054 0 1535400 -306.3122 -306.3122 -4.6464453 -5.4804807 -4.1067316 -4.3521237 -306.3122 0 1535500 -306.31223 -306.31223 1.8150938 3.1885812 0.010986807 2.2457135 -306.31223 0 1535600 -306.31223 -306.31223 1.4394662 2.3697415 0.085938448 1.8627186 -306.31223 0 1535700 -306.31224 -306.31224 0.067275234 0.047703053 0.10540871 0.048713935 -306.31224 0 1535800 -306.31224 -306.31224 0.0076712422 0.022204224 -0.0027253853 0.0035348874 -306.31224 0 1535900 -306.31224 -306.31224 -4.3732169e-07 4.5529483e-05 -1.9356996e-05 -2.7484451e-05 -306.31224 0 1536000 -306.31224 -306.31224 -5.6545653e-08 -5.5456235e-07 3.5984076e-07 2.5084632e-08 -306.31224 0 1536100 -306.31224 -306.31224 -1.5350655e-09 -3.6444334e-09 -5.1045873e-09 4.1438242e-09 -306.31224 0 1536109 -306.31224 -306.31224 6.1135424e-08 3.8358601e-08 7.492078e-08 7.0126889e-08 -306.31224 0 Loop time of 1.05328 on 1 procs for 803 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 = -306.310543815 -306.312235554 -306.312235554 Force two-norm initial, final = 0.452682 1.30359e-10 Force max component initial, final = 0.382347 8.88572e-11 Final line search alpha, max atom move = 1 8.88572e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91178 | 0.91178 | 0.91178 | 0.0 | 86.57 Neigh | 0.01686 | 0.01686 | 0.01686 | 0.0 | 1.60 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 2.70 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.09 Other | | 0.09509 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1536109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536109 -306.30475 -306.30475 142.69249 169.38248 -43.116857 301.81184 -306.30475 0 1536200 -306.30596 -306.30596 -4.5800165 -3.5624427 -5.999342 -4.1782648 -306.30596 0 1536300 -306.30597 -306.30597 -1.6765451 -2.877549 0.42308681 -2.5751732 -306.30597 0 1536400 -306.30597 -306.30597 -0.67122225 -0.033713501 -0.50560083 -1.4743524 -306.30597 0 1536500 -306.30597 -306.30597 -0.059092915 -0.25095413 0.27686941 -0.20319403 -306.30597 0 1536600 -306.30597 -306.30597 -0.016487599 -0.020352436 -0.01438034 -0.014730022 -306.30597 0 1536700 -306.30597 -306.30597 -0.0063904505 -0.00354292 -0.014205175 -0.0014232568 -306.30597 0 1536800 -306.30597 -306.30597 -0.00026508006 -0.00049205914 0.00080633669 -0.0011095177 -306.30597 0 1536900 -306.30597 -306.30597 3.6230867e-09 -2.6827465e-07 2.9435426e-07 -1.5210346e-08 -306.30597 0 1537000 -306.30597 -306.30597 -8.168134e-08 -1.5199071e-07 -3.3954629e-08 -5.9098686e-08 -306.30597 0 1537064 -306.30597 -306.30597 -1.6269778e-09 -2.8082664e-09 -5.5380636e-10 -1.5188606e-09 -306.30597 0 Loop time of 1.08437 on 1 procs for 955 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 = -306.304745867 -306.305972486 -306.305972486 Force two-norm initial, final = 0.427173 6.3998e-12 Force max component initial, final = 0.357885 3.33029e-12 Final line search alpha, max atom move = 1 3.33029e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92529 | 0.92529 | 0.92529 | 0.0 | 85.33 Neigh | 0.024624 | 0.024624 | 0.024624 | 0.0 | 2.27 Comm | 0.028889 | 0.028889 | 0.028889 | 0.0 | 2.66 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.10 Other | | 0.1043 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1537064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537064 -306.30178 -306.30178 125.29591 154.40715 -34.120494 255.60107 -306.30178 0 1537100 -306.30245 -306.30245 -9.0330571 -30.345946 8.4656541 -5.2188795 -306.30245 0 1537200 -306.30253 -306.30253 1.2100878 1.9319104 0.51946965 1.1788833 -306.30253 0 1537300 -306.30253 -306.30253 0.58604506 0.74102797 0.4710735 0.54603371 -306.30253 0 1537400 -306.30253 -306.30253 0.26190055 0.29451223 0.22006107 0.27112835 -306.30253 0 1537500 -306.30253 -306.30253 0.04534772 -0.29085432 0.2396169 0.18728058 -306.30253 0 1537600 -306.30253 -306.30253 -0.010994873 -0.01067909 -0.0084611824 -0.013844346 -306.30253 0 1537699 -306.30253 -306.30253 -0.0098278735 -0.014397985 0.003683686 -0.018769322 -306.30253 0 Loop time of 0.885953 on 1 procs for 635 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 = -306.301781603 -306.302534832 -306.302534832 Force two-norm initial, final = 0.36519 2.90285e-05 Force max component initial, final = 0.303166 2.22618e-05 Final line search alpha, max atom move = 1 2.22618e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77741 | 0.77741 | 0.77741 | 0.0 | 87.75 Neigh | 0.023384 | 0.023384 | 0.023384 | 0.0 | 2.64 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 2.31 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.08 Other | | 0.06389 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 1537699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537699 -306.30058 -306.30058 95.195549 119.41828 -26.598284 192.76665 -306.30058 0 1537700 -306.3006 -306.3006 -64.478675 -50.776034 -133.16691 -9.4930756 -306.3006 0 1537800 -306.30094 -306.30094 0.49411225 -4.1644035 0.5163196 5.1304207 -306.30094 0 1537900 -306.30094 -306.30094 0.70613719 1.2805515 0.56436046 0.27349958 -306.30094 0 1538000 -306.30094 -306.30094 -6.5852768e-06 -0.00040059404 0.00029783141 8.3006793e-05 -306.30094 0 1538100 -306.30094 -306.30094 1.9880236e-05 1.9826028e-05 2.0026406e-05 1.9788272e-05 -306.30094 0 1538200 -306.30094 -306.30094 -1.1729524e-07 -7.4424418e-08 -1.6386248e-07 -1.1359881e-07 -306.30094 0 1538299 -306.30094 -306.30094 -6.9322199e-09 -9.7475841e-09 -4.8550476e-10 -1.0563571e-08 -306.30094 0 Loop time of 0.850902 on 1 procs for 600 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 = -306.30057944 -306.300940875 -306.300940875 Force two-norm initial, final = 0.275533 1.73434e-11 Force max component initial, final = 0.228687 1.25318e-11 Final line search alpha, max atom move = 1 1.25318e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69038 | 0.69038 | 0.69038 | 0.0 | 81.14 Neigh | 0.019693 | 0.019693 | 0.019693 | 0.0 | 2.31 Comm | 0.04347 | 0.04347 | 0.04347 | 0.0 | 5.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.07 Other | | 0.09662 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538299 -306.29997 -306.29997 58.557837 71.006822 -18.312625 122.97932 -306.29997 0 1538300 -306.29998 -306.29998 -40.274425 -33.25141 -83.376664 -4.1952011 -306.29998 0 1538400 -306.30008 -306.30008 -0.18685675 -1.5408121 0.7364927 0.24374916 -306.30008 0 1538500 -306.30008 -306.30008 -0.28880395 -0.085157616 -0.32800904 -0.45324518 -306.30008 0 1538600 -306.30008 -306.30008 -0.24707401 -0.37995951 -0.11367173 -0.2475908 -306.30008 0 1538700 -306.30008 -306.30008 0.12250576 0.096351071 0.14388265 0.12728355 -306.30008 0 1538800 -306.30008 -306.30008 0.014099389 0.0049270863 0.032290096 0.0050809853 -306.30008 0 1538900 -306.30008 -306.30008 8.1018781e-06 5.9697637e-05 3.4646667e-05 -7.003867e-05 -306.30008 0 1539000 -306.30008 -306.30008 2.3230379e-07 4.6951297e-07 -8.2686663e-07 1.054265e-06 -306.30008 0 1539100 -306.30008 -306.30008 4.8903619e-08 5.3191284e-08 4.380621e-08 4.9713361e-08 -306.30008 0 1539200 -306.30008 -306.30008 2.2137421e-08 3.2677914e-08 1.2842631e-08 2.0891717e-08 -306.30008 0 1539207 -306.30008 -306.30008 -5.9122494e-09 -4.0480912e-09 -6.5400427e-09 -7.1486143e-09 -306.30008 0 Loop time of 0.92743 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299969489 -306.300080688 -306.300080688 Force two-norm initial, final = 0.171457 1.34187e-11 Force max component initial, final = 0.145919 8.48187e-12 Final line search alpha, max atom move = 1 8.48187e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79688 | 0.79688 | 0.79688 | 0.0 | 85.92 Neigh | 0.012335 | 0.012335 | 0.012335 | 0.0 | 1.33 Comm | 0.027278 | 0.027278 | 0.027278 | 0.0 | 2.94 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.11 Other | | 0.08973 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1539207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539207 -306.29945 -306.29945 17.983085 16.453263 -8.8100591 46.306053 -306.29945 0 1539300 -306.29947 -306.29947 0.49926069 0.78426561 0.39176757 0.3217489 -306.29947 0 1539400 -306.29947 -306.29947 0.36824194 0.73608865 0.63604921 -0.26741204 -306.29947 0 1539500 -306.29947 -306.29947 0.37916798 0.63701798 0.63499337 -0.1345074 -306.29947 0 1539600 -306.29947 -306.29947 0.0053769524 0.12842344 -0.052717894 -0.059574691 -306.29947 0 1539700 -306.29947 -306.29947 -0.0080081768 -0.010256999 0.0012527657 -0.015020298 -306.29947 0 1539800 -306.29947 -306.29947 -3.7721912e-05 -4.3274901e-05 -2.1816082e-05 -4.8074754e-05 -306.29947 0 1539819 -306.29947 -306.29947 4.0025453e-05 1.6011165e-05 6.929306e-05 3.4772132e-05 -306.29947 0 Loop time of 0.631548 on 1 procs for 612 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.299448027 -306.299467881 -306.299467881 Force two-norm initial, final = 0.0607512 1.48695e-07 Force max component initial, final = 0.0549488 8.22311e-08 Final line search alpha, max atom move = 1 8.22311e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54782 | 0.54782 | 0.54782 | 0.0 | 86.74 Neigh | 0.0037858 | 0.0037858 | 0.0037858 | 0.0 | 0.60 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 2.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.11 Other | | 0.06097 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539819 -306.29934 -306.29934 -25.381317 -38.215627 0.081974675 -38.010297 -306.29934 0 1539900 -306.29945 -306.29945 -0.058117097 3.3552077 -5.879754 2.3501951 -306.29945 0 1540000 -306.29945 -306.29945 -0.13041625 -0.19179122 -0.10150853 -0.097948996 -306.29945 0 1540100 -306.29945 -306.29945 -0.05933079 -0.12171023 -0.037999521 -0.018282622 -306.29945 0 1540200 -306.29945 -306.29945 -0.0049118461 -0.0081055222 0.017786933 -0.024416949 -306.29945 0 1540300 -306.29945 -306.29945 -0.014482255 0.01408134 -0.021403051 -0.036125055 -306.29945 0 1540400 -306.29945 -306.29945 -2.9602615e-05 -0.00028056236 -0.00021929562 0.00041105013 -306.29945 0 1540500 -306.29945 -306.29945 8.9032e-07 9.2230442e-07 6.8561688e-07 1.0630387e-06 -306.29945 0 1540562 -306.29945 -306.29945 -2.1869854e-06 -2.1971894e-06 -2.2483561e-06 -2.1154108e-06 -306.29945 0 Loop time of 0.892503 on 1 procs for 743 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 = -306.299342223 -306.299452906 -306.299452906 Force two-norm initial, final = 0.0742215 4.50421e-09 Force max component initial, final = 0.0453495 2.66787e-09 Final line search alpha, max atom move = 1 2.66787e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78948 | 0.78948 | 0.78948 | 0.0 | 88.46 Neigh | 0.0049071 | 0.0049071 | 0.0049071 | 0.0 | 0.55 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 2.45 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.10 Other | | 0.07511 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 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 : 1540562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540562 -306.30068 -306.30068 -69.288162 -88.211729 7.9817516 -127.63451 -306.30068 0 1540600 -306.30107 -306.30107 -3.0005022 -4.1045177 -1.324568 -3.5724211 -306.30107 0 1540700 -306.30109 -306.30109 0.14909599 0.30672578 -0.14418586 0.28474804 -306.30109 0 1540800 -306.30109 -306.30109 -0.11023218 -0.048788565 -0.24914953 -0.03275846 -306.30109 0 1540900 -306.30109 -306.30109 -0.0078175809 0.006934876 -0.011789323 -0.018598296 -306.30109 0 1540974 -306.30109 -306.30109 0.0016984586 0.0025173424 0.0012971565 0.0012808767 -306.30109 0 Loop time of 0.639579 on 1 procs for 412 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.300676211 -306.301087968 -306.301087968 Force two-norm initial, final = 0.195393 3.69234e-06 Force max component initial, final = 0.151452 2.98696e-06 Final line search alpha, max atom move = 1 2.98696e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54237 | 0.54237 | 0.54237 | 0.0 | 84.80 Neigh | 0.012899 | 0.012899 | 0.012899 | 0.0 | 2.02 Comm | 0.013175 | 0.013175 | 0.013175 | 0.0 | 2.06 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.07 Other | | 0.07059 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1540974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540974 -306.30451 -306.30451 -108.11864 -128.71604 17.993097 -213.63297 -306.30451 0 1541000 -306.30531 -306.30531 -59.816745 -40.632355 -86.038597 -52.779282 -306.30531 0 1541100 -306.30541 -306.30541 -0.25974842 -0.484875 0.27230582 -0.56667608 -306.30541 0 1541200 -306.30542 -306.30542 1.540234 2.1295479 0.95152641 1.5396278 -306.30542 0 1541300 -306.30542 -306.30542 -0.013815312 0.29467096 -0.25593181 -0.080185092 -306.30542 0 1541400 -306.30542 -306.30542 -0.0043554053 -0.046584938 0.026593448 0.0069252736 -306.30542 0 1541500 -306.30542 -306.30542 -0.00076696901 -0.0029216603 0.00036546327 0.00025529 -306.30542 0 1541581 -306.30542 -306.30542 8.2578882e-05 0.00086449294 -2.6276455e-05 -0.00059047984 -306.30542 0 Loop time of 1.00791 on 1 procs for 607 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 = -306.304507405 -306.30542001 -306.30542001 Force two-norm initial, final = 0.310428 1.2755e-06 Force max component initial, final = 0.253463 1.02558e-06 Final line search alpha, max atom move = 1 1.02558e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85867 | 0.85867 | 0.85867 | 0.0 | 85.19 Neigh | 0.032561 | 0.032561 | 0.032561 | 0.0 | 3.23 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 1.71 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.06 Other | | 0.09869 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1541581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541581 -306.31161 -306.31161 -138.75008 -152.55518 27.572477 -291.26753 -306.31161 0 1541600 -306.31292 -306.31292 -7.3279842 -3.8527802 -8.59501 -9.5361625 -306.31292 0 1541700 -306.31317 -306.31317 11.76029 17.219772 3.8507337 14.210365 -306.31317 0 1541800 -306.31318 -306.31318 -0.7902641 -0.25151583 -0.79966057 -1.3196159 -306.31318 0 1541900 -306.31318 -306.31318 -1.1600648 -2.0586809 -0.29797339 -1.1235401 -306.31318 0 1542000 -306.31318 -306.31318 -0.027568572 -0.01848176 -0.085018912 0.020794956 -306.31318 0 1542028 -306.31318 -306.31318 -0.019635493 -0.016928938 -0.026397584 -0.015579957 -306.31318 0 Loop time of 0.57806 on 1 procs for 447 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 = -306.311609615 -306.313181741 -306.313181741 Force two-norm initial, final = 0.408361 6.42699e-05 Force max component initial, final = 0.345497 3.12983e-05 Final line search alpha, max atom move = 1 3.12983e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50226 | 0.50226 | 0.50226 | 0.0 | 86.89 Neigh | 0.026376 | 0.026376 | 0.026376 | 0.0 | 4.56 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 2.21 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.0362 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1542028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542028 -306.32303 -306.32303 -162.65543 -154.86212 31.423956 -364.52811 -306.32303 0 1542100 -306.32533 -306.32533 -6.1183452 0.64828336 -20.811372 1.8080535 -306.32533 0 1542200 -306.32539 -306.32539 4.5390154 4.4884739 -0.63126185 9.7598341 -306.32539 0 1542300 -306.3254 -306.3254 3.1596764 6.045066 -0.044525747 3.4784889 -306.3254 0 1542400 -306.3254 -306.3254 -0.28513463 -0.38393682 -0.21763144 -0.25383561 -306.3254 0 1542500 -306.32541 -306.32541 0.038788404 0.17414914 -0.19913185 0.14134793 -306.32541 0 1542600 -306.32541 -306.32541 -0.011144907 -0.019608555 0.13654164 -0.15036781 -306.32541 0 1542700 -306.32541 -306.32541 0.0060727679 -0.01185497 0.043650839 -0.013577566 -306.32541 0 1542800 -306.32541 -306.32541 0.00025636622 -0.00051655295 0.0014380572 -0.00015240556 -306.32541 0 1542900 -306.32541 -306.32541 -1.3729729e-06 6.0573594e-06 -7.9245118e-06 -2.2517665e-06 -306.32541 0 1543000 -306.32541 -306.32541 3.7703198e-09 -1.0659712e-08 -5.2922259e-09 2.7262897e-08 -306.32541 0 1543074 -306.32541 -306.32541 -5.9893543e-09 -6.0121798e-09 -6.4003463e-09 -5.5555367e-09 -306.32541 0 Loop time of 1.07314 on 1 procs for 1046 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 = -306.32303229 -306.325405789 -306.325405789 Force two-norm initial, final = 0.49154 1.29699e-11 Force max component initial, final = 0.432277 7.58581e-12 Final line search alpha, max atom move = 1 7.58581e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91071 | 0.91071 | 0.91071 | 0.0 | 84.86 Neigh | 0.042679 | 0.042679 | 0.042679 | 0.0 | 3.98 Comm | 0.036967 | 0.036967 | 0.036967 | 0.0 | 3.44 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.09 Other | | 0.08164 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1543074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543074 -306.34038 -306.34038 -182.04539 -136.43801 26.189396 -435.88755 -306.34038 0 1543100 -306.34324 -306.34324 -54.404737 -17.292741 -91.05215 -54.86932 -306.34324 0 1543200 -306.34363 -306.34363 51.893004 4.184361 107.09476 44.399888 -306.34363 0 1543300 -306.34368 -306.34368 -0.01743924 -2.0924786 1.3834449 0.65671603 -306.34368 0 1543400 -306.34368 -306.34368 0.073243945 0.20140482 -0.067146897 0.085473917 -306.34368 0 1543500 -306.34368 -306.34368 -0.016449108 -0.01932211 -0.023456418 -0.0065687955 -306.34368 0 1543600 -306.34368 -306.34368 -7.0169935e-05 0.010427841 0.00079358246 -0.011431933 -306.34368 0 1543700 -306.34368 -306.34368 8.9012717e-07 7.5311745e-06 1.8148167e-05 -2.300896e-05 -306.34368 0 1543800 -306.34368 -306.34368 2.222115e-08 2.0616269e-07 -5.4282911e-07 4.0332987e-07 -306.34368 0 1543900 -306.34368 -306.34368 -1.1357232e-09 -5.1409334e-09 -2.398437e-09 4.1322007e-09 -306.34368 0 1544000 -306.34368 -306.34368 -8.7597691e-10 1.1210793e-09 -4.1276465e-09 3.7863653e-10 -306.34368 0 1544004 -306.34368 -306.34368 -5.4466295e-10 1.5534331e-10 1.3969415e-09 -3.1862736e-09 -306.34368 0 Loop time of 0.794959 on 1 procs for 930 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 = -306.340377968 -306.343682668 -306.343682668 Force two-norm initial, final = 0.56601 4.75654e-12 Force max component initial, final = 0.516726 3.77769e-12 Final line search alpha, max atom move = 1 3.77769e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66912 | 0.66912 | 0.66912 | 0.0 | 84.17 Neigh | 0.03219 | 0.03219 | 0.03219 | 0.0 | 4.05 Comm | 0.024129 | 0.024129 | 0.024129 | 0.0 | 3.04 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.06854 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1544004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544004 -306.36558 -306.36558 -198.96008 -103.89252 11.035421 -504.02313 -306.36558 0 1544100 -306.3698 -306.3698 -20.996997 -24.086462 -19.977394 -18.927135 -306.3698 0 1544200 -306.36988 -306.36988 0.63372979 1.1889281 1.3985695 -0.6863082 -306.36988 0 1544300 -306.36988 -306.36988 0.12412985 0.92601007 -0.53205932 -0.02156121 -306.36988 0 1544400 -306.36988 -306.36988 -0.0026074838 0.025404198 -0.018883315 -0.014343334 -306.36988 0 1544500 -306.36988 -306.36988 -0.00020115127 -0.00062882894 -0.0014075841 0.0014329592 -306.36988 0 1544516 -306.36988 -306.36988 -0.0019069422 -0.0020534239 -0.0017846507 -0.001882752 -306.36988 0 Loop time of 0.518691 on 1 procs for 512 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 = -306.365584832 -306.369882925 -306.369882925 Force two-norm initial, final = 0.636377 3.92862e-06 Force max component initial, final = 0.59727 2.43233e-06 Final line search alpha, max atom move = 1 2.43233e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42335 | 0.42335 | 0.42335 | 0.0 | 81.62 Neigh | 0.02696 | 0.02696 | 0.02696 | 0.0 | 5.20 Comm | 0.014499 | 0.014499 | 0.014499 | 0.0 | 2.80 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.05334 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1544516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544516 -306.40013 -306.40013 -218.54172 -78.076025 -13.156451 -564.39269 -306.40013 0 1544600 -306.40522 -306.40522 -9.4197562 1.8633947 -31.688501 1.5658374 -306.40522 0 1544700 -306.40532 -306.40532 -0.62329441 -5.114714 2.1451537 1.0996771 -306.40532 0 1544800 -306.40532 -306.40532 -0.15921332 -0.1010343 -0.76666966 0.39006398 -306.40532 0 1544900 -306.40533 -306.40533 0.62832991 1.005525 0.18863317 0.69083158 -306.40533 0 1545000 -306.40533 -306.40533 0.031507053 0.024495575 0.031356311 0.038669274 -306.40533 0 1545100 -306.40533 -306.40533 0.096601032 0.016681408 0.16494461 0.10817707 -306.40533 0 1545200 -306.40533 -306.40533 0.088628774 0.11945229 0.059811925 0.086622108 -306.40533 0 1545294 -306.40533 -306.40533 -0.047955154 -0.045240553 -0.046497518 -0.052127391 -306.40533 0 Loop time of 0.788496 on 1 procs for 778 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 = -306.400126486 -306.40532513 -306.40532513 Force two-norm initial, final = 0.7033 9.87658e-05 Force max component initial, final = 0.668525 6.17605e-05 Final line search alpha, max atom move = 1 6.17605e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63849 | 0.63849 | 0.63849 | 0.0 | 80.98 Neigh | 0.066412 | 0.066412 | 0.066412 | 0.0 | 8.42 Comm | 0.020233 | 0.020233 | 0.020233 | 0.0 | 2.57 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.08 Other | | 0.06256 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1545294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545294 -306.44376 -306.44376 -238.80032 -72.511495 -42.485948 -601.40352 -306.44376 0 1545300 -306.44711 -306.44711 184.69524 171.19977 133.089 249.79696 -306.44711 0 1545400 -306.44936 -306.44936 -18.732822 -31.071445 -12.225225 -12.901795 -306.44936 0 1545500 -306.44939 -306.44939 0.83694031 -1.4286589 2.8771895 1.0622904 -306.44939 0 1545600 -306.44939 -306.44939 0.056488963 0.014763823 0.095696222 0.059006845 -306.44939 0 1545700 -306.44939 -306.44939 0.0010430485 0.016091209 -0.0093182149 -0.0036438485 -306.44939 0 1545800 -306.44939 -306.44939 -5.054696e-05 -0.0001403778 -5.1747254e-05 4.0484178e-05 -306.44939 0 1545900 -306.44939 -306.44939 -6.0108135e-08 1.6205931e-07 5.8496522e-07 -9.2734893e-07 -306.44939 0 1545906 -306.44939 -306.44939 -4.4633513e-07 -7.0447674e-07 3.6189548e-07 -9.9642411e-07 -306.44939 0 Loop time of 0.603598 on 1 procs for 612 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 = -306.443764799 -306.449391546 -306.449391546 Force two-norm initial, final = 0.747827 1.76286e-09 Force max component initial, final = 0.71204 1.18006e-09 Final line search alpha, max atom move = 1 1.18006e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4965 | 0.4965 | 0.4965 | 0.0 | 82.26 Neigh | 0.036206 | 0.036206 | 0.036206 | 0.0 | 6.00 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 2.98 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.09 Other | | 0.05223 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1545906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545906 -306.49333 -306.49333 -241.70176 -69.699056 -67.965829 -587.44039 -306.49333 0 1546000 -306.49839 -306.49839 11.179762 -12.948367 -3.2130279 49.70068 -306.49839 0 1546100 -306.49843 -306.49843 0.084638844 -0.2054496 0.41395493 0.045411202 -306.49843 0 1546200 -306.49843 -306.49843 -0.70029289 -0.75002148 -0.99658794 -0.35426924 -306.49843 0 1546300 -306.49843 -306.49843 -0.22096847 -0.24373564 -0.24396477 -0.17520501 -306.49843 0 1546400 -306.49843 -306.49843 -0.10354446 -0.10140091 -0.10579837 -0.1034341 -306.49843 0 1546500 -306.49843 -306.49843 -0.0029555094 0.014451082 -0.019336616 -0.0039809947 -306.49843 0 1546600 -306.49843 -306.49843 -0.038716483 -0.04350064 -0.019688513 -0.052960296 -306.49843 0 1546700 -306.49843 -306.49843 -0.00012587466 0.00068271153 -0.0019036501 0.00084331456 -306.49843 0 1546800 -306.49843 -306.49843 -1.9542536e-05 -1.9168222e-05 -2.6669216e-05 -1.279017e-05 -306.49843 0 1546900 -306.49843 -306.49843 -1.2164632e-07 -3.3543273e-07 -4.625286e-08 1.6746614e-08 -306.49843 0 1546940 -306.49843 -306.49843 -8.2958807e-09 -5.9067703e-09 -1.1993254e-08 -6.9876177e-09 -306.49843 0 Loop time of 1.03876 on 1 procs for 1034 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 = -306.493325637 -306.498431584 -306.498431584 Force two-norm initial, final = 0.732444 2.06716e-11 Force max component initial, final = 0.695185 1.41852e-11 Final line search alpha, max atom move = 1 1.41852e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8496 | 0.8496 | 0.8496 | 0.0 | 81.79 Neigh | 0.050315 | 0.050315 | 0.050315 | 0.0 | 4.84 Comm | 0.044046 | 0.044046 | 0.044046 | 0.0 | 4.24 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.09 Other | | 0.09365 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1546940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546940 -306.54237 -306.54237 -223.69148 -68.234962 -87.135489 -515.70399 -306.54237 0 1547000 -306.54593 -306.54593 10.319589 -8.6490176 32.241437 7.366346 -306.54593 0 1547100 -306.54609 -306.54609 0.94639162 -0.91168658 0.59844684 3.1524146 -306.54609 0 1547200 -306.54609 -306.54609 -1.9393829 -3.0990987 -0.1907597 -2.5282903 -306.54609 0 1547300 -306.54609 -306.54609 0.37328115 0.82973966 0.36546236 -0.075358561 -306.54609 0 1547400 -306.54609 -306.54609 0.044022317 0.041515709 0.050512127 0.040039113 -306.54609 0 1547500 -306.54609 -306.54609 -0.0042578287 -0.0021583769 -0.0043904466 -0.0062246626 -306.54609 0 1547551 -306.54609 -306.54609 5.8190094e-06 -6.1695523e-06 -5.1017355e-05 7.4643935e-05 -306.54609 0 Loop time of 0.671758 on 1 procs for 611 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.542372331 -306.546094867 -306.546094867 Force two-norm initial, final = 0.647967 1.94799e-07 Force max component initial, final = 0.610032 8.83168e-08 Final line search alpha, max atom move = 1 8.83168e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54871 | 0.54871 | 0.54871 | 0.0 | 81.68 Neigh | 0.035804 | 0.035804 | 0.035804 | 0.0 | 5.33 Comm | 0.041832 | 0.041832 | 0.041832 | 0.0 | 6.23 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.08 Other | | 0.04479 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1547551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547551 -306.583 -306.583 -189.33683 -71.790991 -101.72562 -394.49386 -306.583 0 1547600 -306.58489 -306.58489 9.0124616 -34.337721 55.540633 5.834473 -306.58489 0 1547700 -306.58502 -306.58502 1.757473 1.0574672 3.0304082 1.1845437 -306.58502 0 1547800 -306.58502 -306.58502 1.4414457 1.2919103 1.7333022 1.2991245 -306.58502 0 1547900 -306.58502 -306.58502 0.59135618 0.34348009 0.53478734 0.89580113 -306.58502 0 1548000 -306.58502 -306.58502 0.68011866 1.7772137 -0.11667179 0.37981411 -306.58502 0 1548100 -306.58502 -306.58502 0.015894393 0.14375789 -0.081870241 -0.014204471 -306.58502 0 1548200 -306.58502 -306.58502 0.15467106 0.12177301 0.18500561 0.15723455 -306.58502 0 1548300 -306.58502 -306.58502 -0.0010161307 -0.059060345 0.055701279 0.00031067426 -306.58502 0 1548400 -306.58502 -306.58502 0.00011163183 -9.2279666e-05 -0.00089431986 0.001321495 -306.58502 0 1548493 -306.58502 -306.58502 -1.9965907e-05 -3.8307316e-05 2.3253601e-07 -2.182294e-05 -306.58502 0 Loop time of 0.973546 on 1 procs for 942 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 = -306.583000162 -306.585022133 -306.585022133 Force two-norm initial, final = 0.506469 5.31298e-08 Force max component initial, final = 0.466486 4.52807e-08 Final line search alpha, max atom move = 1 4.52807e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82375 | 0.82375 | 0.82375 | 0.0 | 84.61 Neigh | 0.021754 | 0.021754 | 0.021754 | 0.0 | 2.23 Comm | 0.040446 | 0.040446 | 0.040446 | 0.0 | 4.15 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.08657 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1548493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548493 -306.60845 -306.60845 -143.22291 -78.824629 -112.18088 -238.66321 -306.60845 0 1548500 -306.60886 -306.60886 -6.600307 -2.2474007 -2.5391845 -15.014336 -306.60886 0 1548600 -306.6091 -306.6091 0.89122903 0.8499869 0.56960228 1.2540979 -306.6091 0 1548700 -306.6091 -306.6091 0.18756779 1.9598674 -0.68413343 -0.71303057 -306.6091 0 1548800 -306.6091 -306.6091 -0.11382201 -0.25570657 -0.079104693 -0.0066547609 -306.6091 0 1548900 -306.6091 -306.6091 0.10355988 0.055618497 0.10384165 0.1512195 -306.6091 0 1549000 -306.6091 -306.6091 0.038936365 0.033820746 0.06402806 0.018960289 -306.6091 0 1549100 -306.6091 -306.6091 -0.025207932 -0.015801714 0.013243475 -0.073065555 -306.6091 0 1549200 -306.6091 -306.6091 0.00013885057 0.0014047817 -0.0003377924 -0.00065043756 -306.6091 0 1549300 -306.6091 -306.6091 6.5757382e-05 6.9225508e-05 3.7834959e-05 9.021168e-05 -306.6091 0 1549400 -306.6091 -306.6091 2.1679422e-07 1.6769517e-06 2.4311137e-07 -1.2696804e-06 -306.6091 0 1549439 -306.6091 -306.6091 -1.0783953e-06 -8.0712313e-07 -1.2904494e-06 -1.1376135e-06 -306.6091 0 Loop time of 0.965865 on 1 procs for 946 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 = -306.608446687 -306.609101273 -306.609101273 Force two-norm initial, final = 0.33369 2.43662e-09 Force max component initial, final = 0.282141 1.52529e-09 Final line search alpha, max atom move = 1 1.52529e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82205 | 0.82205 | 0.82205 | 0.0 | 85.11 Neigh | 0.015933 | 0.015933 | 0.015933 | 0.0 | 1.65 Comm | 0.023196 | 0.023196 | 0.023196 | 0.0 | 2.40 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.1037 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549439 -306.61529 -306.61529 -89.856289 -82.552361 -118.12486 -68.891646 -306.61529 0 1549500 -306.61535 -306.61535 1.6620067 1.9051434 1.3513165 1.72956 -306.61535 0 1549600 -306.61535 -306.61535 -0.0034426364 -0.010283427 0.0061509181 -0.0061954002 -306.61535 0 1549700 -306.61535 -306.61535 0.0032821557 0.011989924 0.00098209362 -0.0031255509 -306.61535 0 1549800 -306.61535 -306.61535 1.9358162e-05 -0.00012553632 -5.9472702e-05 0.00024308351 -306.61535 0 1549900 -306.61535 -306.61535 7.9496853e-08 3.9842295e-08 9.1375832e-08 1.0727243e-07 -306.61535 0 1550000 -306.61535 -306.61535 -4.4699162e-09 -2.0103143e-09 -1.1339777e-08 -5.9657194e-11 -306.61535 0 1550071 -306.61535 -306.61535 1.9680359e-09 5.4928661e-10 2.223177e-09 3.1316441e-09 -306.61535 0 Loop time of 0.768125 on 1 procs for 632 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 = -306.615293884 -306.615353294 -306.615353294 Force two-norm initial, final = 0.189835 8.76178e-12 Force max component initial, final = 0.139617 3.70102e-12 Final line search alpha, max atom move = 1 3.70102e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67594 | 0.67594 | 0.67594 | 0.0 | 88.00 Neigh | 0.0091498 | 0.0091498 | 0.0091498 | 0.0 | 1.19 Comm | 0.035704 | 0.035704 | 0.035704 | 0.0 | 4.65 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.08 Other | | 0.04664 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1550071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550071 -306.60438 -306.60438 -31.851796 -71.141608 -118.25143 93.837645 -306.60438 0 1550100 -306.60463 -306.60463 11.687319 5.9221799 12.7975 16.342278 -306.60463 0 1550200 -306.60464 -306.60464 -1.7143746 -0.63196186 -2.7452935 -1.7658684 -306.60464 0 1550300 -306.60464 -306.60464 -1.8001863 -1.9672402 -0.19081683 -3.2425019 -306.60464 0 1550400 -306.60465 -306.60465 -1.2021382 -1.3809347 -1.767594 -0.4578858 -306.60465 0 1550500 -306.60465 -306.60465 -0.24826746 -0.19175069 -0.074666102 -0.4783856 -306.60465 0 1550600 -306.60465 -306.60465 -0.17427754 -0.39268533 -0.15759196 0.027444672 -306.60465 0 1550700 -306.60465 -306.60465 -0.090565243 -0.022358447 -0.16278728 -0.086550004 -306.60465 0 1550800 -306.60465 -306.60465 -0.15141762 -0.48369629 -0.096396103 0.12583952 -306.60465 0 1550900 -306.60465 -306.60465 -0.05943792 -0.083699645 -0.036243424 -0.05837069 -306.60465 0 1551000 -306.60465 -306.60465 -0.049895961 -0.033936413 -0.091502266 -0.024249204 -306.60465 0 1551100 -306.60465 -306.60465 -0.015579215 -0.021681541 -0.0092098075 -0.015846296 -306.60465 0 1551200 -306.60465 -306.60465 3.7162595e-06 1.9515628e-06 7.77731e-06 1.4199057e-06 -306.60465 0 1551207 -306.60465 -306.60465 -2.5766583e-06 -2.8338617e-06 -2.2624228e-06 -2.6336904e-06 -306.60465 0 Loop time of 1.08492 on 1 procs for 1136 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 = -306.604376866 -306.604645853 -306.604645853 Force two-norm initial, final = 0.205321 1.84553e-08 Force max component initial, final = 0.139751 5.28865e-09 Final line search alpha, max atom move = 1 5.28865e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94738 | 0.94738 | 0.94738 | 0.0 | 87.32 Neigh | 0.008729 | 0.008729 | 0.008729 | 0.0 | 0.80 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 2.52 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.10 Other | | 0.1002 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551207 -306.57983 -306.57983 39.587751 -12.440763 -109.99334 241.19735 -306.57983 0 1551300 -306.58084 -306.58084 -0.23460778 -0.47837144 0.045587111 -0.27103902 -306.58084 0 1551400 -306.58085 -306.58085 -0.27401703 -0.28059132 -0.19256928 -0.3488905 -306.58085 0 1551500 -306.58085 -306.58085 -0.026607979 -0.10369301 -0.081847753 0.10571683 -306.58085 0 1551600 -306.58085 -306.58085 0.0067472214 0.0097459304 0.0046957291 0.0058000048 -306.58085 0 1551700 -306.58085 -306.58085 -0.00017086905 0.00019313246 -0.00071740856 1.166895e-05 -306.58085 0 1551800 -306.58085 -306.58085 1.1497099e-07 -3.1733139e-06 4.2775522e-06 -7.5932537e-07 -306.58085 0 1551831 -306.58085 -306.58085 -9.1023031e-08 -1.4715771e-07 -2.9602209e-08 -9.6309174e-08 -306.58085 0 Loop time of 0.617338 on 1 procs for 624 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 = -306.579833996 -306.58084941 -306.58084941 Force two-norm initial, final = 0.331551 6.08488e-10 Force max component initial, final = 0.28504 1.73924e-10 Final line search alpha, max atom move = 1 1.73924e-10 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52831 | 0.52831 | 0.52831 | 0.0 | 85.58 Neigh | 0.0111 | 0.0111 | 0.0111 | 0.0 | 1.80 Comm | 0.015571 | 0.015571 | 0.015571 | 0.0 | 2.52 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.06165 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1551831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551831 -306.54714 -306.54714 117.18647 86.615168 -93.308951 358.25319 -306.54714 0 1551900 -306.54896 -306.54896 -9.4103158 -4.3331551 -15.207064 -8.6907282 -306.54896 0 1552000 -306.54903 -306.54903 0.15043118 0.46389782 -0.12393419 0.11132992 -306.54903 0 1552100 -306.54903 -306.54903 0.028270112 0.036117157 -0.048115578 0.096808757 -306.54903 0 1552200 -306.54903 -306.54903 -0.00078634024 -0.05937344 0.073502196 -0.016487777 -306.54903 0 1552300 -306.54903 -306.54903 -3.6007184e-07 2.7118548e-05 -0.00051546182 0.00048726305 -306.54903 0 1552400 -306.54903 -306.54903 8.9055356e-08 1.2805107e-06 -1.1154742e-06 1.0212956e-07 -306.54903 0 1552500 -306.54903 -306.54903 -1.3555987e-09 -5.3421164e-09 -1.5703329e-09 2.8456531e-09 -306.54903 0 1552600 -306.54903 -306.54903 -1.191543e-09 -2.9771423e-09 5.0149872e-09 -5.6124738e-09 -306.54903 0 1552700 -306.54903 -306.54903 -1.684265e-09 -5.5046508e-09 6.8175498e-10 -2.2989917e-10 -306.54903 0 1552706 -306.54903 -306.54903 -1.8071346e-09 -2.6718771e-09 -2.0810974e-09 -6.6842936e-10 -306.54903 0 Loop time of 0.823913 on 1 procs for 875 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 = -306.547139572 -306.549027714 -306.549027714 Force two-norm initial, final = 0.47186 4.64436e-12 Force max component initial, final = 0.423398 3.15808e-12 Final line search alpha, max atom move = 1 3.15808e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71812 | 0.71812 | 0.71812 | 0.0 | 87.16 Neigh | 0.015282 | 0.015282 | 0.015282 | 0.0 | 1.85 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 2.62 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.09 Other | | 0.06802 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 38 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 : 1552706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552706 -306.5839 -306.5839 -194.88477 -47.726004 -139.02544 -397.90286 -306.5839 0 1552800 -306.58615 -306.58615 16.530903 41.325502 11.683324 -3.4161172 -306.58615 0 1552900 -306.58618 -306.58618 -0.082068755 0.088544623 -0.3844195 0.049668611 -306.58618 0 1553000 -306.58618 -306.58618 -0.23902999 -0.19642638 -0.55739396 0.036730374 -306.58618 0 1553100 -306.58618 -306.58618 0.22154878 0.20004152 0.40817686 0.056427948 -306.58618 0 1553200 -306.58618 -306.58618 0.045231575 0.061420252 0.045420528 0.028853945 -306.58618 0 1553267 -306.58618 -306.58618 -0.020338908 -0.026038435 -0.012376562 -0.022601727 -306.58618 0 Loop time of 0.528654 on 1 procs for 561 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 = -306.583899963 -306.58617967 -306.58617967 Force two-norm initial, final = 0.523266 8.37512e-05 Force max component initial, final = 0.470333 3.07663e-05 Final line search alpha, max atom move = 1 3.07663e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44783 | 0.44783 | 0.44783 | 0.0 | 84.71 Neigh | 0.021132 | 0.021132 | 0.021132 | 0.0 | 4.00 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 2.83 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.10 Other | | 0.04412 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1553267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553267 -306.54744 -306.54744 187.35548 198.19881 -54.420623 418.28825 -306.54744 0 1553300 -306.54961 -306.54961 13.625756 -25.543945 20.796286 45.624926 -306.54961 0 1553400 -306.54978 -306.54978 -0.2867414 1.248563 -2.1688624 0.0600752 -306.54978 0 1553500 -306.54979 -306.54979 -0.61385154 -0.77000034 -0.60810097 -0.46345331 -306.54979 0 1553600 -306.54979 -306.54979 -0.14372663 -0.12257409 -0.17090547 -0.13770033 -306.54979 0 1553700 -306.54979 -306.54979 0.24545926 0.038548999 -0.31220208 1.0100309 -306.54979 0 1553800 -306.54979 -306.54979 0.028782543 -0.020452243 0.036660854 0.070139018 -306.54979 0 1553900 -306.54979 -306.54979 0.034157645 0.012098359 0.046620548 0.043754029 -306.54979 0 1554000 -306.54979 -306.54979 0.028952391 0.043090044 0.027223193 0.016543937 -306.54979 0 1554100 -306.54979 -306.54979 0.00032385657 0.0003144125 0.00044597155 0.00021118567 -306.54979 0 1554200 -306.54979 -306.54979 7.5092631e-07 6.5088253e-06 -7.6421186e-06 3.3860722e-06 -306.54979 0 1554300 -306.54979 -306.54979 8.0172141e-07 4.4991647e-06 8.6899384e-06 -1.0783939e-05 -306.54979 0 1554400 -306.54979 -306.54979 3.4265959e-08 3.4450769e-08 4.7196289e-08 2.115082e-08 -306.54979 0 1554500 -306.54979 -306.54979 -3.1082773e-09 -5.9911681e-09 8.9935443e-12 -3.3426574e-09 -306.54979 0 1554533 -306.54979 -306.54979 2.2174204e-09 1.7957942e-09 -3.2282832e-10 5.1792953e-09 -306.54979 0 Loop time of 1.36392 on 1 procs for 1266 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.547444457 -306.549786337 -306.549786337 Force two-norm initial, final = 0.572935 8.24524e-12 Force max component initial, final = 0.494295 6.1196e-12 Final line search alpha, max atom move = 1 6.1196e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.169 | 1.169 | 1.169 | 0.0 | 85.71 Neigh | 0.020589 | 0.020589 | 0.020589 | 0.0 | 1.51 Comm | 0.061937 | 0.061937 | 0.061937 | 0.0 | 4.54 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.08 Other | | 0.1111 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1554533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554533 -306.51035 -306.51035 233.07527 284.9522 -33.373041 447.64665 -306.51035 0 1554600 -306.51288 -306.51288 -2.1523291 -6.0061229 0.72143775 -1.1723022 -306.51288 0 1554700 -306.51293 -306.51293 5.3258858 3.9521622 -2.6828751 14.70837 -306.51293 0 1554800 -306.51294 -306.51294 0.99460214 0.91300096 0.91705281 1.1537526 -306.51294 0 1554900 -306.51294 -306.51294 0.57843222 0.47962825 0.89156765 0.36410077 -306.51294 0 1555000 -306.51294 -306.51294 -0.13679451 -0.14785743 -0.13621263 -0.12631348 -306.51294 0 1555100 -306.51294 -306.51294 1.528617e-05 -0.00045762099 -0.00047431303 0.00097779253 -306.51294 0 1555200 -306.51294 -306.51294 6.524829e-05 8.908738e-05 0.0001503815 -4.3724006e-05 -306.51294 0 1555300 -306.51294 -306.51294 7.0709711e-08 -2.059009e-06 5.1196173e-06 -2.8484791e-06 -306.51294 0 1555323 -306.51294 -306.51294 2.8055046e-07 3.5830269e-07 3.1358431e-07 1.6976438e-07 -306.51294 0 Loop time of 0.949738 on 1 procs for 790 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 = -306.510352574 -306.512935542 -306.512935542 Force two-norm initial, final = 0.649131 6.19083e-10 Force max component initial, final = 0.529119 4.2354e-10 Final line search alpha, max atom move = 1 4.2354e-10 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83654 | 0.83654 | 0.83654 | 0.0 | 88.08 Neigh | 0.024453 | 0.024453 | 0.024453 | 0.0 | 2.57 Comm | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.46 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.09 Other | | 0.06437 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1555323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555323 -306.47594 -306.47594 252.11387 325.68397 -17.443552 448.1012 -306.47594 0 1555400 -306.47831 -306.47831 1.1436553 -5.14733 9.8725833 -1.2942875 -306.47831 0 1555500 -306.47836 -306.47836 1.6228133 3.0988995 0.30091723 1.4686232 -306.47836 0 1555600 -306.47836 -306.47836 1.1408731 1.63245 0.17999388 1.6101755 -306.47836 0 1555700 -306.47836 -306.47836 0.45373177 0.73219111 0.23397528 0.39502891 -306.47836 0 1555800 -306.47836 -306.47836 0.2774999 0.2984748 0.42478931 0.10923559 -306.47836 0 1555900 -306.47836 -306.47836 0.028176739 0.030194892 0.02755178 0.026783545 -306.47836 0 1555958 -306.47836 -306.47836 0.023072966 -0.002360202 0.037744714 0.033834385 -306.47836 0 Loop time of 0.704165 on 1 procs for 635 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 = -306.475941629 -306.478364221 -306.478364221 Force two-norm initial, final = 0.672483 6.7055e-05 Force max component initial, final = 0.529823 4.46576e-05 Final line search alpha, max atom move = 1 4.46576e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59952 | 0.59952 | 0.59952 | 0.0 | 85.14 Neigh | 0.010421 | 0.010421 | 0.010421 | 0.0 | 1.48 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 2.26 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.07759 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1555958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555958 -306.44591 -306.44591 251.97727 322.2539 -1.8608054 435.53871 -306.44591 0 1556000 -306.44772 -306.44772 36.237652 -11.284157 77.722243 42.274868 -306.44772 0 1556100 -306.44794 -306.44794 1.6716029 -0.34735932 3.2829708 2.0791972 -306.44794 0 1556200 -306.44794 -306.44794 0.70016762 0.72794739 1.000695 0.37186042 -306.44794 0 1556300 -306.44794 -306.44794 -0.085828394 0.37066936 -0.14879566 -0.47935887 -306.44794 0 1556400 -306.44794 -306.44794 -0.53439976 -0.76377651 -0.8304546 -0.0089681841 -306.44794 0 1556500 -306.44794 -306.44794 -0.03646496 -0.051306324 -0.035452806 -0.02263575 -306.44794 0 1556600 -306.44794 -306.44794 -0.0022483305 -0.013636572 0.0019422922 0.0049492888 -306.44794 0 1556700 -306.44794 -306.44794 0.030031739 0.026569645 0.033821053 0.029704521 -306.44794 0 1556800 -306.44794 -306.44794 1.4078032e-06 7.2419984e-05 -8.8150451e-05 1.9953877e-05 -306.44794 0 1556900 -306.44794 -306.44794 -7.1833484e-07 -3.5003537e-06 -1.4168431e-06 2.7621923e-06 -306.44794 0 1557000 -306.44794 -306.44794 2.01768e-09 1.3212835e-08 -2.5127782e-08 1.7967987e-08 -306.44794 0 1557017 -306.44794 -306.44794 3.9669125e-10 -2.586e-10 3.3715672e-10 1.111517e-09 -306.44794 0 Loop time of 1.10399 on 1 procs for 1059 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 = -306.445905448 -306.447942146 -306.447942146 Force two-norm initial, final = 0.653609 6.58659e-12 Force max component initial, final = 0.51515 1.40581e-12 Final line search alpha, max atom move = 1 1.40581e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93721 | 0.93721 | 0.93721 | 0.0 | 84.89 Neigh | 0.028321 | 0.028321 | 0.028321 | 0.0 | 2.57 Comm | 0.042696 | 0.042696 | 0.042696 | 0.0 | 3.87 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.08 Other | | 0.09464 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1557017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557017 -306.42148 -306.42148 232.91531 276.50937 11.270765 410.96579 -306.42148 0 1557100 -306.42294 -306.42294 -22.484005 -0.17262391 -20.302457 -46.976933 -306.42294 0 1557200 -306.42301 -306.42301 0.13950159 -0.22824339 0.10873134 0.53801682 -306.42301 0 1557300 -306.42301 -306.42301 0.077422637 0.10360472 -0.03248124 0.16114443 -306.42301 0 1557400 -306.42301 -306.42301 -0.0014159181 -0.025541352 -0.0026091277 0.023902726 -306.42301 0 1557500 -306.42301 -306.42301 -0.00018356954 -0.0022261713 0.00033181685 0.0013436458 -306.42301 0 1557600 -306.42301 -306.42301 -0.00056593547 -0.00065360044 -0.00058135792 -0.00046284805 -306.42301 0 1557675 -306.42301 -306.42301 6.1674664e-07 3.3876237e-06 1.4519274e-06 -2.9893111e-06 -306.42301 0 Loop time of 0.777576 on 1 procs for 658 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 = -306.421476073 -306.423013679 -306.423013679 Force two-norm initial, final = 0.594564 1.22051e-08 Force max component initial, final = 0.486263 4.00879e-09 Final line search alpha, max atom move = 1 4.00879e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63314 | 0.63314 | 0.63314 | 0.0 | 81.43 Neigh | 0.064152 | 0.064152 | 0.064152 | 0.0 | 8.25 Comm | 0.017617 | 0.017617 | 0.017617 | 0.0 | 2.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.08 Other | | 0.06197 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1557675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557675 -306.40329 -306.40329 189.26553 186.3929 20.373967 361.02974 -306.40329 0 1557700 -306.40401 -306.40401 -9.6239488 39.078374 -48.766549 -19.183671 -306.40401 0 1557800 -306.40425 -306.40425 -1.3715767 1.3780181 -3.8427633 -1.6499849 -306.40425 0 1557900 -306.40426 -306.40426 0.1191669 -0.15864154 1.4393778 -0.92323559 -306.40426 0 1558000 -306.40426 -306.40426 0.07740651 0.085589974 0.094850556 0.051779001 -306.40426 0 1558100 -306.40426 -306.40426 0.044669818 0.024354284 0.063430283 0.046224886 -306.40426 0 1558161 -306.40426 -306.40426 -0.00037091394 0.00011960621 -0.00032229773 -0.00091005029 -306.40426 0 Loop time of 0.714875 on 1 procs for 486 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 = -306.403289875 -306.404255694 -306.404255694 Force two-norm initial, final = 0.486002 7.06898e-06 Force max component initial, final = 0.427329 1.6395e-06 Final line search alpha, max atom move = 1 1.6395e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62564 | 0.62564 | 0.62564 | 0.0 | 87.52 Neigh | 0.020656 | 0.020656 | 0.020656 | 0.0 | 2.89 Comm | 0.013281 | 0.013281 | 0.013281 | 0.0 | 1.86 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.06 Other | | 0.05479 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1558161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558161 -306.39098 -306.39098 118.71278 55.349821 25.073304 275.7152 -306.39098 0 1558200 -306.39134 -306.39134 -1.6902021 -1.8311973 -4.7062322 1.4668233 -306.39134 0 1558300 -306.39142 -306.39142 -1.261599 -1.1040136 -1.033551 -1.6472325 -306.39142 0 1558400 -306.39142 -306.39142 -0.10966316 -0.11707798 -0.12071977 -0.091191729 -306.39142 0 1558500 -306.39142 -306.39142 -0.1302564 -0.14799074 -0.12898237 -0.1137961 -306.39142 0 1558600 -306.39142 -306.39142 0.0077017377 0.039233632 0.02098565 -0.037114069 -306.39142 0 1558700 -306.39142 -306.39142 0.050098061 0.069375397 0.030044005 0.050874782 -306.39142 0 1558800 -306.39142 -306.39142 0.025724125 0.0036813222 0.016053222 0.057437831 -306.39142 0 1558832 -306.39142 -306.39142 0.0025665195 0.0020620525 -0.015873375 0.021510881 -306.39142 0 Loop time of 1.24045 on 1 procs for 671 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 = -306.390975496 -306.391417431 -306.391417431 Force two-norm initial, final = 0.336062 3.22135e-05 Force max component initial, final = 0.326445 2.54657e-05 Final line search alpha, max atom move = 1 2.54657e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 80.85 Neigh | 0.033305 | 0.033305 | 0.033305 | 0.0 | 2.68 Comm | 0.066433 | 0.066433 | 0.066433 | 0.0 | 5.36 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.137 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1558832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558832 -306.38358 -306.38358 35.798821 -90.481368 28.635774 169.24206 -306.38358 0 1558900 -306.38375 -306.38375 19.540608 11.828826 20.567885 26.225114 -306.38375 0 1559000 -306.38376 -306.38376 -0.50526105 -0.64742271 -0.47798747 -0.39037298 -306.38376 0 1559100 -306.38376 -306.38376 -1.1139979 -1.1489762 -0.98647927 -1.2065382 -306.38376 0 1559200 -306.38376 -306.38376 0.54257017 0.41538935 0.68797952 0.52434164 -306.38376 0 1559300 -306.38376 -306.38376 0.28964319 0.20368377 0.5757709 0.08947488 -306.38376 0 1559400 -306.38376 -306.38376 0.12083605 -0.016011384 -0.017065628 0.39558517 -306.38376 0 1559500 -306.38376 -306.38376 0.16151907 0.14875781 0.14016054 0.19563885 -306.38376 0 1559600 -306.38376 -306.38376 -0.014047948 -0.045294592 0.078403307 -0.075252558 -306.38376 0 1559700 -306.38376 -306.38376 0.021394049 0.0083442265 0.030882237 0.024955684 -306.38376 0 1559800 -306.38376 -306.38376 0.0022093084 0.009917481 -0.0063202084 0.0030306526 -306.38376 0 1559807 -306.38376 -306.38376 -0.0091164343 -0.01578886 -0.0035360363 -0.0080244062 -306.38376 0 Loop time of 1.23499 on 1 procs for 975 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 = -306.383578451 -306.383759489 -306.383759489 Force two-norm initial, final = 0.232022 2.48796e-05 Force max component initial, final = 0.20042 1.87022e-05 Final line search alpha, max atom move = 1 1.87022e-05 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 84.85 Neigh | 0.044612 | 0.044612 | 0.044612 | 0.0 | 3.61 Comm | 0.032115 | 0.032115 | 0.032115 | 0.0 | 2.60 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.07 Other | | 0.1093 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1559807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559807 -306.38055 -306.38055 -40.593899 -217.11113 34.980026 60.349403 -306.38055 0 1559900 -306.38082 -306.38082 2.7221323 2.8356953 1.5648557 3.7658459 -306.38082 0 1560000 -306.38083 -306.38083 0.74841719 0.62975091 0.48346807 1.1320326 -306.38083 0 1560100 -306.38083 -306.38083 0.61368768 0.24584241 0.90789774 0.68732287 -306.38083 0 1560200 -306.38083 -306.38083 -0.30703943 -0.073770198 -0.50462516 -0.34272294 -306.38083 0 1560300 -306.38083 -306.38083 -0.12434189 0.11713936 -0.10753022 -0.38263481 -306.38083 0 1560400 -306.38083 -306.38083 0.0022123896 0.0021060766 0.0020464462 0.0024846459 -306.38083 0 1560500 -306.38083 -306.38083 9.7618917e-07 -1.1379984e-05 -5.4757085e-07 1.4856123e-05 -306.38083 0 1560600 -306.38083 -306.38083 4.388075e-07 5.8314233e-07 3.1190628e-07 4.2137388e-07 -306.38083 0 1560644 -306.38083 -306.38083 -1.0354411e-09 1.7858704e-09 -9.5686277e-10 -3.935331e-09 -306.38083 0 Loop time of 0.947047 on 1 procs for 837 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 = -306.380549285 -306.380826571 -306.380826571 Force two-norm initial, final = 0.276359 6.06732e-12 Force max component initial, final = 0.257123 4.6596e-12 Final line search alpha, max atom move = 1 4.6596e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80078 | 0.80078 | 0.80078 | 0.0 | 84.56 Neigh | 0.025556 | 0.025556 | 0.025556 | 0.0 | 2.70 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 2.18 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.09916 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560644 -306.38207 -306.38207 -100.52325 -301.05293 43.837831 -44.354635 -306.38207 0 1560700 -306.38273 -306.38273 15.789263 16.781814 16.6079 13.978076 -306.38273 0 1560800 -306.38274 -306.38274 -1.1491257 -0.79181259 -0.86898991 -1.7865745 -306.38274 0 1560900 -306.38274 -306.38274 -0.62290394 -0.17080499 -0.19731742 -1.5005894 -306.38274 0 1561000 -306.38274 -306.38274 -0.63931224 -0.8529816 -1.3737926 0.30883749 -306.38274 0 1561100 -306.38274 -306.38274 -0.29057226 -0.39831327 -0.33150169 -0.14190183 -306.38274 0 1561200 -306.38274 -306.38274 -0.10443316 -0.071974458 -0.15801368 -0.083311356 -306.38274 0 1561300 -306.38274 -306.38274 -0.13759951 -0.020653057 -0.13963897 -0.25250649 -306.38274 0 1561342 -306.38274 -306.38274 -0.021824246 0.021247301 -0.038173161 -0.048546879 -306.38274 0 Loop time of 0.598433 on 1 procs for 698 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 = -306.382073688 -306.38274284 -306.38274284 Force two-norm initial, final = 0.373938 0.00011909 Force max component initial, final = 0.356508 5.74782e-05 Final line search alpha, max atom move = 1 5.74782e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52034 | 0.52034 | 0.52034 | 0.0 | 86.95 Neigh | 0.011541 | 0.011541 | 0.011541 | 0.0 | 1.93 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 2.70 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.10 Other | | 0.04964 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1561342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561342 -306.38884 -306.38884 -137.19214 -327.3238 54.017067 -138.2697 -306.38884 0 1561400 -306.39003 -306.39003 7.4194965 11.721795 4.6416762 5.8950181 -306.39003 0 1561500 -306.39006 -306.39006 -0.30144239 -1.5968229 2.6754817 -1.982986 -306.39006 0 1561600 -306.39006 -306.39006 0.099315813 0.09873938 0.10676015 0.092447906 -306.39006 0 1561700 -306.39006 -306.39006 -0.0011313566 -0.00060296074 -0.00099902499 -0.0017920841 -306.39006 0 1561800 -306.39006 -306.39006 -2.7827691e-06 0.0003795961 -0.00031672036 -7.1224054e-05 -306.39006 0 1561880 -306.39006 -306.39006 1.8316903e-06 4.156864e-06 1.3543253e-06 -1.611845e-08 -306.39006 0 Loop time of 0.466463 on 1 procs for 538 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.388844416 -306.390063494 -306.390063494 Force two-norm initial, final = 0.43851 5.3028e-09 Force max component initial, final = 0.387544 4.92224e-09 Final line search alpha, max atom move = 1 4.92224e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40658 | 0.40658 | 0.40658 | 0.0 | 87.16 Neigh | 0.0068376 | 0.0068376 | 0.0068376 | 0.0 | 1.47 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 2.80 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.10 Other | | 0.03942 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561880 -306.40157 -306.40157 -147.49488 -293.80736 63.988873 -212.66614 -306.40157 0 1561900 -306.40303 -306.40303 -65.340604 -123.69932 -10.859776 -61.462718 -306.40303 0 1562000 -306.40329 -306.40329 0.86705207 1.3707332 1.2200364 0.010386622 -306.40329 0 1562100 -306.4033 -306.4033 -0.60154316 -0.38875903 -0.45715324 -0.95871721 -306.4033 0 1562200 -306.4033 -306.4033 -0.92520429 0.24175879 -1.5821544 -1.4352173 -306.4033 0 1562300 -306.4033 -306.4033 0.75301318 0.72394448 0.68847342 0.84662163 -306.4033 0 1562400 -306.4033 -306.4033 -0.015812458 0.2348519 0.2257277 -0.50801697 -306.4033 0 1562500 -306.4033 -306.4033 -0.040965321 -0.086757081 -0.054917041 0.018778159 -306.4033 0 1562600 -306.4033 -306.4033 0.0019611815 0.014090363 -0.015875519 0.0076687004 -306.4033 0 1562700 -306.4033 -306.4033 0.00083082021 0.001112546 0.0010533345 0.00032658011 -306.4033 0 1562800 -306.4033 -306.4033 1.893808e-06 5.7751183e-05 -3.486938e-05 -1.7200379e-05 -306.4033 0 1562900 -306.4033 -306.4033 4.8927217e-08 4.9842004e-07 -8.6961278e-08 -2.6467712e-07 -306.4033 0 1563000 -306.4033 -306.4033 7.3232394e-09 2.7961812e-08 -2.1142025e-08 1.5149931e-08 -306.4033 0 1563100 -306.4033 -306.4033 6.7785166e-09 5.7290997e-09 6.4650839e-09 8.1413663e-09 -306.4033 0 1563136 -306.4033 -306.4033 -8.247159e-09 -4.2467137e-09 -1.8586916e-08 -1.9078468e-09 -306.4033 0 Loop time of 1.97769 on 1 procs for 1256 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 = -306.401569117 -306.403299741 -306.403299741 Force two-norm initial, final = 0.451596 2.28192e-11 Force max component initial, final = 0.347763 2.19859e-11 Final line search alpha, max atom move = 1 2.19859e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6141 | 1.6141 | 1.6141 | 0.0 | 81.61 Neigh | 0.032386 | 0.032386 | 0.032386 | 0.0 | 1.64 Comm | 0.065309 | 0.065309 | 0.065309 | 0.0 | 3.30 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.06 Other | | 0.2645 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563136 -306.42006 -306.42006 -130.45525 -211.84642 76.067315 -255.58666 -306.42006 0 1563200 -306.42192 -306.42192 -12.937291 -29.215377 -30.092456 20.495959 -306.42192 0 1563300 -306.42199 -306.42199 1.0804062 1.2235337 1.1099914 0.90769367 -306.42199 0 1563400 -306.42199 -306.42199 0.018347785 -0.67828012 0.19485462 0.53846886 -306.42199 0 1563500 -306.42199 -306.42199 -0.14146725 -0.1523964 -0.14931865 -0.12268672 -306.42199 0 1563542 -306.42199 -306.42199 0.00056777953 0.00076365393 0.00094542079 -5.7361313e-06 -306.42199 0 Loop time of 0.423737 on 1 procs for 406 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 = -306.420058063 -306.421991857 -306.421991857 Force two-norm initial, final = 0.420066 4.67088e-06 Force max component initial, final = 0.302421 1.11792e-06 Final line search alpha, max atom move = 1 1.11792e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33715 | 0.33715 | 0.33715 | 0.0 | 79.57 Neigh | 0.038654 | 0.038654 | 0.038654 | 0.0 | 9.12 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 3.09 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.09 Other | | 0.0344 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563542 -306.4419 -306.4419 -88.874373 -104.73471 91.272933 -253.16134 -306.4419 0 1563600 -306.44341 -306.44341 2.6818069 2.0488717 3.9279814 2.0685675 -306.44341 0 1563700 -306.44352 -306.44352 -0.72403927 -0.87530149 -0.81610618 -0.48071014 -306.44352 0 1563800 -306.44352 -306.44352 0.039537967 0.48951506 -0.65096948 0.28006832 -306.44352 0 1563900 -306.44352 -306.44352 -0.0059764083 0.038326493 0.033708161 -0.089963879 -306.44352 0 1564000 -306.44352 -306.44352 -0.00024159334 0.0001880866 -0.00062468734 -0.00028817927 -306.44352 0 1564100 -306.44352 -306.44352 -7.799954e-06 -4.809048e-05 -2.0524988e-05 4.5215606e-05 -306.44352 0 1564200 -306.44352 -306.44352 -4.0215581e-06 -2.6613759e-06 -2.1851241e-06 -7.2181742e-06 -306.44352 0 1564213 -306.44352 -306.44352 5.1759333e-06 5.8333697e-06 4.1676041e-06 5.526826e-06 -306.44352 0 Loop time of 0.831153 on 1 procs for 671 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 = -306.441898657 -306.443517094 -306.443517094 Force two-norm initial, final = 0.357294 1.07352e-08 Force max component initial, final = 0.299449 6.89849e-09 Final line search alpha, max atom move = 1 6.89849e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69409 | 0.69409 | 0.69409 | 0.0 | 83.51 Neigh | 0.052334 | 0.052334 | 0.052334 | 0.0 | 6.30 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 3.23 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.08 Other | | 0.05713 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1564213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564213 -306.46238 -306.46238 -30.530669 2.4877337 102.54771 -196.62745 -306.46238 0 1564300 -306.46324 -306.46324 -3.0362112 5.4742025 -11.951979 -2.6308573 -306.46324 0 1564400 -306.46325 -306.46325 1.7711134 1.5268242 0.93697149 2.8495446 -306.46325 0 1564500 -306.46325 -306.46325 0.80038178 0.69885604 1.3738977 0.32839158 -306.46325 0 1564600 -306.46325 -306.46325 0.3491198 0.37727128 0.75050261 -0.080414502 -306.46325 0 1564700 -306.46325 -306.46325 0.26001936 0.076321946 0.52162442 0.1821117 -306.46325 0 1564800 -306.46325 -306.46325 0.024732993 0.038944685 0.024804939 0.010449356 -306.46325 0 1564875 -306.46325 -306.46325 -0.041390522 -0.023108953 -0.034953829 -0.066108783 -306.46325 0 Loop time of 0.752345 on 1 procs for 662 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 = -306.462380124 -306.463247916 -306.463247916 Force two-norm initial, final = 0.272633 9.38715e-05 Force max component initial, final = 0.232514 7.81955e-05 Final line search alpha, max atom move = 1 7.81955e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6357 | 0.6357 | 0.6357 | 0.0 | 84.50 Neigh | 0.035243 | 0.035243 | 0.035243 | 0.0 | 4.68 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 2.57 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.08 Other | | 0.06135 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564875 -306.47574 -306.47574 28.792693 71.201043 106.87817 -91.701131 -306.47574 0 1564900 -306.47588 -306.47588 8.5265114 7.1677197 2.2263547 16.18546 -306.47588 0 1565000 -306.47592 -306.47592 0.15071432 0.24138131 0.62809201 -0.41733037 -306.47592 0 1565100 -306.47592 -306.47592 -0.039247808 -0.041186434 -0.03565671 -0.04090028 -306.47592 0 1565200 -306.47592 -306.47592 7.8499276e-05 -0.0078783941 0.0030386085 0.0050752835 -306.47592 0 1565300 -306.47592 -306.47592 0.00014737948 0.00016747199 -5.5778097e-05 0.00033044455 -306.47592 0 1565400 -306.47592 -306.47592 -2.357626e-08 -3.5530574e-08 -2.3437534e-08 -1.1760674e-08 -306.47592 0 1565500 -306.47592 -306.47592 -7.4302192e-10 -6.2730067e-10 -2.4878742e-09 8.8610909e-10 -306.47592 0 1565510 -306.47592 -306.47592 1.2178848e-09 7.2567124e-09 -2.8798586e-09 -7.231993e-10 -306.47592 0 Loop time of 0.683336 on 1 procs for 635 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 = -306.475742209 -306.475919672 -306.475919672 Force two-norm initial, final = 0.189097 9.35061e-12 Force max component initial, final = 0.126365 8.5789e-12 Final line search alpha, max atom move = 1 8.5789e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59026 | 0.59026 | 0.59026 | 0.0 | 86.38 Neigh | 0.017438 | 0.017438 | 0.017438 | 0.0 | 2.55 Comm | 0.018297 | 0.018297 | 0.018297 | 0.0 | 2.68 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.09 Other | | 0.05655 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1565510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565510 -306.47745 -306.47745 84.97399 103.23327 105.8383 45.850405 -306.47745 0 1565600 -306.47758 -306.47758 -0.17107583 0.1475811 -0.96204535 0.30123677 -306.47758 0 1565700 -306.47758 -306.47758 -1.1781589 -0.26443217 -2.1134364 -1.1566081 -306.47758 0 1565800 -306.47758 -306.47758 -0.13806528 -0.29491303 0.09228288 -0.2115657 -306.47758 0 1565900 -306.47758 -306.47758 -0.013664089 0.072474062 -0.18661887 0.073152539 -306.47758 0 1566000 -306.47758 -306.47758 0.092861433 0.13789034 0.068514773 0.072179188 -306.47758 0 1566100 -306.47758 -306.47758 0.065634556 0.065372419 0.055325224 0.076206024 -306.47758 0 1566200 -306.47758 -306.47758 0.025697789 0.02997628 0.016592105 0.030524981 -306.47758 0 1566300 -306.47758 -306.47758 0.00088729717 -0.0056451366 0.012202628 -0.0038956002 -306.47758 0 1566316 -306.47758 -306.47758 0.00079652417 0.010641011 -0.0029528748 -0.005298564 -306.47758 0 Loop time of 0.822523 on 1 procs for 806 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 = -306.477453734 -306.477582481 -306.477582481 Force two-norm initial, final = 0.186353 1.48104e-05 Force max component initial, final = 0.125133 1.2582e-05 Final line search alpha, max atom move = 1 1.2582e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70323 | 0.70323 | 0.70323 | 0.0 | 85.50 Neigh | 0.013971 | 0.013971 | 0.013971 | 0.0 | 1.70 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 2.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.10 Other | | 0.08315 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1566316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566316 -306.46658 -306.46658 133.18048 111.63084 100.85231 187.05828 -306.46658 0 1566400 -306.46753 -306.46753 -0.46718499 0.16879651 5.4426376 -7.0129891 -306.46753 0 1566500 -306.46754 -306.46754 0.12604873 0.48042925 -0.58597253 0.48368947 -306.46754 0 1566600 -306.46754 -306.46754 -0.28849131 -0.4127379 -0.12994363 -0.32279239 -306.46754 0 1566700 -306.46754 -306.46754 -0.0055990693 0.04715376 -0.3875569 0.32360593 -306.46754 0 1566800 -306.46754 -306.46754 1.2203105e-05 -0.00043145958 0.00057652433 -0.00010845543 -306.46754 0 1566882 -306.46754 -306.46754 -6.2341809e-05 -8.2191344e-05 -3.0445758e-05 -7.4388324e-05 -306.46754 0 Loop time of 0.586326 on 1 procs for 566 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.466578096 -306.467543646 -306.467543646 Force two-norm initial, final = 0.298908 1.39628e-07 Force max component initial, final = 0.22119 9.72159e-08 Final line search alpha, max atom move = 1 9.72159e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.504 | 0.504 | 0.504 | 0.0 | 85.96 Neigh | 0.020767 | 0.020767 | 0.020767 | 0.0 | 3.54 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.68 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.04526 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1566882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566882 -306.44608 -306.44608 164.32155 102.14163 91.430005 299.39303 -306.44608 0 1566900 -306.44802 -306.44802 -57.805061 -14.31675 -90.586246 -68.512188 -306.44802 0 1567000 -306.44838 -306.44838 -1.2483195 -6.3125272 -4.8579757 7.4255445 -306.44838 0 1567100 -306.44839 -306.44839 -0.13059901 -0.17925649 -0.2415158 0.028975258 -306.44839 0 1567200 -306.44839 -306.44839 -0.051335767 -0.080463566 -0.076295437 0.0027517035 -306.44839 0 1567300 -306.44839 -306.44839 -0.00069574376 -0.0053932731 -0.00027926248 0.0035853043 -306.44839 0 1567400 -306.44839 -306.44839 0.00065485809 0.00090488866 0.00065042275 0.00040926288 -306.44839 0 1567500 -306.44839 -306.44839 -5.2866614e-05 -4.9061998e-05 -9.9290992e-05 -1.0246851e-05 -306.44839 0 1567600 -306.44839 -306.44839 1.8903447e-08 -6.0848703e-08 1.1839256e-07 -8.3351359e-10 -306.44839 0 1567616 -306.44839 -306.44839 -1.7824938e-06 -1.6512738e-06 -1.3438256e-06 -2.352382e-06 -306.44839 0 Loop time of 0.59322 on 1 procs for 734 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 = -306.446083097 -306.448391527 -306.448391527 Force two-norm initial, final = 0.416136 3.77781e-09 Force max component initial, final = 0.354116 2.78216e-09 Final line search alpha, max atom move = 1 2.78216e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50354 | 0.50354 | 0.50354 | 0.0 | 84.88 Neigh | 0.023016 | 0.023016 | 0.023016 | 0.0 | 3.88 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 2.95 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.04842 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1567616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567616 -306.42086 -306.42086 173.64004 81.619573 76.232012 363.06854 -306.42086 0 1567700 -306.42426 -306.42426 -15.48359 -4.3248828 -20.798169 -21.327718 -306.42426 0 1567800 -306.42431 -306.42431 2.8255064 0.63327132 2.8310707 5.0121772 -306.42431 0 1567900 -306.42431 -306.42431 0.568037 0.8086984 0.43223172 0.46318087 -306.42431 0 1568000 -306.42431 -306.42431 -0.060678117 -0.85634619 0.16246994 0.5118419 -306.42431 0 1568100 -306.42431 -306.42431 0.16668091 0.15490738 0.1774588 0.16767656 -306.42431 0 1568200 -306.42431 -306.42431 5.811174e-05 0.00018022115 6.3540696e-05 -6.9426623e-05 -306.42431 0 1568300 -306.42431 -306.42431 2.5505815e-07 4.0387458e-06 2.6503099e-06 -5.9238812e-06 -306.42431 0 1568400 -306.42431 -306.42431 -1.5082523e-07 -2.652489e-07 -7.3021135e-08 -1.1420565e-07 -306.42431 0 1568500 -306.42431 -306.42431 7.6853342e-09 1.0197582e-08 5.8180209e-09 7.0404e-09 -306.42431 0 1568522 -306.42431 -306.42431 -8.0096695e-10 1.198912e-10 -2.4887141e-09 -3.4077921e-11 -306.42431 0 Loop time of 0.775331 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.42085818 -306.424312423 -306.424312423 Force two-norm initial, final = 0.485733 3.91962e-12 Force max component initial, final = 0.429579 2.9457e-12 Final line search alpha, max atom move = 1 2.9457e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64912 | 0.64912 | 0.64912 | 0.0 | 83.72 Neigh | 0.038178 | 0.038178 | 0.038178 | 0.0 | 4.92 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 3.02 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.06378 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1568522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568522 -306.39522 -306.39522 163.91589 56.772136 55.634612 379.34093 -306.39522 0 1568600 -306.39911 -306.39911 -5.5210881 0.24547835 -6.7175846 -10.091158 -306.39911 0 1568700 -306.39919 -306.39919 -0.13615525 0.39402514 -0.25791745 -0.54457342 -306.39919 0 1568800 -306.39919 -306.39919 -0.92394046 0.010296437 -0.87147108 -1.9106467 -306.39919 0 1568900 -306.39919 -306.39919 -0.29189821 -0.34208178 -0.2776689 -0.25594395 -306.39919 0 1569000 -306.39919 -306.39919 -0.00015031137 -0.00050353866 -0.001892309 0.0019449136 -306.39919 0 1569067 -306.39919 -306.39919 4.0923204e-05 0.00010184478 -2.0950399e-05 4.1875225e-05 -306.39919 0 Loop time of 0.492521 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.395221968 -306.399190658 -306.399190658 Force two-norm initial, final = 0.502081 1.33855e-07 Force max component initial, final = 0.449001 1.20604e-07 Final line search alpha, max atom move = 1 1.20604e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39829 | 0.39829 | 0.39829 | 0.0 | 80.87 Neigh | 0.03871 | 0.03871 | 0.03871 | 0.0 | 7.86 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 3.08 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.10 Other | | 0.03978 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1569067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569067 -306.37179 -306.37179 145.13936 35.198047 34.025163 366.19488 -306.37179 0 1569100 -306.37539 -306.37539 4.2126203 -15.000678 23.153726 4.4848128 -306.37539 0 1569200 -306.37569 -306.37569 0.60381266 0.60187434 0.39316661 0.81639703 -306.37569 0 1569300 -306.37569 -306.37569 -0.11302913 -0.17814418 0.057345702 -0.21828892 -306.37569 0 1569400 -306.37569 -306.37569 -0.0013495951 -0.0053782463 0.003681566 -0.0023521049 -306.37569 0 1569500 -306.37569 -306.37569 0.002895811 0.00046032621 -0.00082810949 0.0090552164 -306.37569 0 1569515 -306.37569 -306.37569 -2.3500711e-05 -0.00032214886 -0.0034976678 0.0037493146 -306.37569 0 Loop time of 0.421217 on 1 procs for 448 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 = -306.371792951 -306.375688909 -306.375688909 Force two-norm initial, final = 0.484624 6.34642e-06 Force max component initial, final = 0.433597 4.43895e-06 Final line search alpha, max atom move = 1 4.43895e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35097 | 0.35097 | 0.35097 | 0.0 | 83.32 Neigh | 0.020815 | 0.020815 | 0.020815 | 0.0 | 4.94 Comm | 0.0125 | 0.0125 | 0.0125 | 0.0 | 2.97 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.10 Other | | 0.03642 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1569515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569515 -306.35177 -306.35177 130.82873 31.806533 14.45928 346.22037 -306.35177 0 1569600 -306.35523 -306.35523 -15.006056 -4.0030589 -26.157641 -14.857469 -306.35523 0 1569700 -306.35526 -306.35526 -2.9621642 -0.52281854 -3.1460208 -5.2176532 -306.35526 0 1569800 -306.35527 -306.35527 -3.5593895 -3.7293568 -0.86639837 -6.0824135 -306.35527 0 1569900 -306.35528 -306.35528 2.5624626 2.913651 1.784864 2.9888727 -306.35528 0 1570000 -306.35529 -306.35529 0.59099842 1.007069 0.81898478 -0.053058526 -306.35529 0 1570100 -306.35529 -306.35529 1.0411955 1.2411106 0.21720197 1.6652739 -306.35529 0 1570200 -306.35529 -306.35529 0.58077809 0.64506026 0.94876767 0.14850633 -306.35529 0 1570300 -306.35529 -306.35529 0.0021570099 0.0028636049 0.0075985749 -0.00399115 -306.35529 0 1570400 -306.35529 -306.35529 -6.8861664e-05 -0.00013916723 -6.0886061e-05 -6.5317e-06 -306.35529 0 1570500 -306.35529 -306.35529 5.6921354e-06 3.1438941e-05 3.8838957e-08 -1.4401374e-05 -306.35529 0 1570600 -306.35529 -306.35529 -1.0893471e-06 -9.1716983e-07 -1.6644281e-06 -6.8644342e-07 -306.35529 0 1570693 -306.35529 -306.35529 -3.4046771e-09 -3.6773406e-09 -4.646243e-09 -1.8904477e-09 -306.35529 0 Loop time of 1.00744 on 1 procs for 1178 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.351771016 -306.355285789 -306.355285789 Force two-norm initial, final = 0.459272 1.14586e-11 Force max component initial, final = 0.410078 5.50494e-12 Final line search alpha, max atom move = 1 5.50494e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85892 | 0.85892 | 0.85892 | 0.0 | 85.26 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 3.26 Comm | 0.028846 | 0.028846 | 0.028846 | 0.0 | 2.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.10 Other | | 0.08564 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1570693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570693 -306.33543 -306.33543 132.22971 63.33367 -2.5460544 335.90151 -306.33543 0 1570700 -306.33766 -306.33766 -17.687348 -14.165971 5.4212029 -44.317274 -306.33766 0 1570800 -306.33849 -306.33849 0.025358959 -10.714463 7.9073632 2.8831771 -306.33849 0 1570900 -306.3385 -306.3385 -0.62130598 -0.26293369 -0.92480258 -0.67618168 -306.3385 0 1571000 -306.3385 -306.3385 -0.80502647 -1.4127069 -0.23661622 -0.76575631 -306.3385 0 1571100 -306.3385 -306.3385 -0.14376026 -0.1334704 -0.13000819 -0.1678022 -306.3385 0 1571200 -306.3385 -306.3385 -0.031407063 -0.043186265 -0.021374563 -0.029660361 -306.3385 0 1571300 -306.3385 -306.3385 -0.0040969989 0.002679881 -0.019849599 0.0048787213 -306.3385 0 1571400 -306.3385 -306.3385 -0.0015921011 -0.011599434 -0.012503381 0.019326512 -306.3385 0 1571428 -306.3385 -306.3385 -6.809263e-05 0.00013917613 -0.00032687452 -1.65795e-05 -306.3385 0 Loop time of 0.612648 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.335428731 -306.338499336 -306.338499336 Force two-norm initial, final = 0.447712 3.44018e-06 Force max component initial, final = 0.39797 7.00725e-07 Final line search alpha, max atom move = 1 7.00725e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51683 | 0.51683 | 0.51683 | 0.0 | 84.36 Neigh | 0.026767 | 0.026767 | 0.026767 | 0.0 | 4.37 Comm | 0.017806 | 0.017806 | 0.017806 | 0.0 | 2.91 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.05051 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1571428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571428 -306.3226 -306.3226 140.86999 107.03264 -17.123043 332.70036 -306.3226 0 1571500 -306.32514 -306.32514 -4.5177433 -12.488309 -4.0670368 3.0021156 -306.32514 0 1571600 -306.3252 -306.3252 -0.64428295 -0.34470013 -1.2468662 -0.34128251 -306.3252 0 1571700 -306.3252 -306.3252 0.12111106 0.2485325 -0.63698754 0.75178823 -306.3252 0 1571800 -306.3252 -306.3252 -0.86398121 -1.0905138 -0.87240071 -0.62902912 -306.3252 0 1571900 -306.3252 -306.3252 -0.092655569 -0.070642532 -0.036880589 -0.17044359 -306.3252 0 1572000 -306.3252 -306.3252 1.7610744e-05 -2.5208927e-05 -2.6674141e-05 0.0001047153 -306.3252 0 1572100 -306.3252 -306.3252 5.0427092e-06 3.9427433e-06 2.4662149e-06 8.7191693e-06 -306.3252 0 1572200 -306.3252 -306.3252 1.5367411e-08 7.2529796e-09 3.4444957e-08 4.4042963e-09 -306.3252 0 1572274 -306.3252 -306.3252 -1.5035553e-08 -1.6601025e-08 -1.3770654e-08 -1.4734979e-08 -306.3252 0 Loop time of 0.693963 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 = -306.322597303 -306.325199134 -306.325199134 Force two-norm initial, final = 0.449813 3.15028e-11 Force max component initial, final = 0.394288 1.96783e-11 Final line search alpha, max atom move = 1 1.96783e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58613 | 0.58613 | 0.58613 | 0.0 | 84.46 Neigh | 0.029533 | 0.029533 | 0.029533 | 0.0 | 4.26 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 3.01 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.0566 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1572274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572274 -306.31288 -306.31288 144.74293 139.08699 -29.205735 324.34754 -306.31288 0 1572300 -306.31479 -306.31479 -99.141801 -60.941497 -146.46127 -90.02264 -306.31479 0 1572400 -306.31496 -306.31496 0.28714469 3.0988961 -3.5769971 1.339535 -306.31496 0 1572500 -306.31497 -306.31497 -0.93147763 -0.88639221 -1.1004974 -0.80754331 -306.31497 0 1572600 -306.31497 -306.31497 -0.3198054 0.0072280579 -0.48962652 -0.47701774 -306.31497 0 1572700 -306.31497 -306.31497 0.09929056 0.1266893 0.1038663 0.06731608 -306.31497 0 1572800 -306.31497 -306.31497 0.0066091272 0.0081838202 0.0019569342 0.0096866272 -306.31497 0 1572900 -306.31497 -306.31497 0.0096489079 0.010651346 0.0096671074 0.0086282698 -306.31497 0 1573000 -306.31497 -306.31497 -0.0015941227 -0.0014252629 -0.0014238749 -0.0019332302 -306.31497 0 1573100 -306.31497 -306.31497 1.5207117e-06 1.965215e-05 -2.3454152e-05 8.3641364e-06 -306.31497 0 1573200 -306.31497 -306.31497 -3.2996949e-08 8.4352253e-08 3.333448e-07 -5.166879e-07 -306.31497 0 1573300 -306.31497 -306.31497 -2.4364739e-09 -2.1170257e-09 -1.9258764e-09 -3.2665195e-09 -306.31497 0 1573306 -306.31497 -306.31497 -6.9840507e-08 -9.2296174e-08 -2.5948526e-08 -9.1276822e-08 -306.31497 0 Loop time of 0.851605 on 1 procs for 1032 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.312877419 -306.314966563 -306.314966563 Force two-norm initial, final = 0.446819 1.57458e-10 Force max component initial, final = 0.384496 1.09429e-10 Final line search alpha, max atom move = 1 1.09429e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73532 | 0.73532 | 0.73532 | 0.0 | 86.35 Neigh | 0.018177 | 0.018177 | 0.018177 | 0.0 | 2.13 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.89 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.10 Other | | 0.07238 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1573306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573306 -306.30584 -306.30584 143.52456 155.63014 -36.163183 311.10672 -306.30584 0 1573400 -306.30741 -306.30741 -1.5542658 -1.7174455 -1.0951219 -1.8502299 -306.30741 0 1573500 -306.30743 -306.30743 0.56240746 0.38852 0.035045126 1.2636573 -306.30743 0 1573600 -306.30743 -306.30743 0.04859873 0.12377282 0.040027307 -0.018003935 -306.30743 0 1573700 -306.30743 -306.30743 -0.0011618683 0.11308483 -0.043280349 -0.07329009 -306.30743 0 1573800 -306.30743 -306.30743 0.00027841521 0.00026229963 0.00027717295 0.00029577306 -306.30743 0 1573900 -306.30743 -306.30743 -2.226835e-07 9.6415865e-07 2.3621943e-06 -3.9944034e-06 -306.30743 0 1573940 -306.30743 -306.30743 5.4921443e-07 -1.5500375e-06 1.1653723e-06 2.0323085e-06 -306.30743 0 Loop time of 0.551804 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.305836687 -306.307429185 -306.307429185 Force two-norm initial, final = 0.434283 3.35367e-09 Force max component initial, final = 0.368901 2.4098e-09 Final line search alpha, max atom move = 1 2.4098e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46531 | 0.46531 | 0.46531 | 0.0 | 84.33 Neigh | 0.023152 | 0.023152 | 0.023152 | 0.0 | 4.20 Comm | 0.015862 | 0.015862 | 0.015862 | 0.0 | 2.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.10 Other | | 0.04681 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1573940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573940 -306.30129 -306.30129 131.74637 151.64269 -36.951672 280.54811 -306.30129 0 1574000 -306.30236 -306.30236 -2.0316504 -1.0576311 -2.8014658 -2.2358542 -306.30236 0 1574100 -306.30238 -306.30238 -0.059649888 -0.23326287 -0.45277868 0.50709188 -306.30238 0 1574200 -306.30238 -306.30238 -0.088912419 0.041484328 -0.46587723 0.15765565 -306.30238 0 1574300 -306.30238 -306.30238 0.040814135 0.15971223 0.08067554 -0.11794537 -306.30238 0 1574400 -306.30238 -306.30238 -0.0052670942 -0.0045975997 -0.0046727341 -0.0065309487 -306.30238 0 1574500 -306.30238 -306.30238 -9.1513011e-05 -7.8023367e-05 -8.2378128e-05 -0.00011413754 -306.30238 0 1574600 -306.30238 -306.30238 -1.0071763e-05 -7.9982484e-06 -9.6091446e-06 -1.2607896e-05 -306.30238 0 1574700 -306.30238 -306.30238 8.1697706e-09 5.2424467e-08 -1.0399361e-10 -2.7811162e-08 -306.30238 0 1574800 -306.30238 -306.30238 8.4638986e-10 -1.3043653e-10 2.8970585e-09 -2.274524e-10 -306.30238 0 1574868 -306.30238 -306.30238 -1.7701315e-09 -1.7695408e-09 1.6288979e-09 -5.1697518e-09 -306.30238 0 Loop time of 1.28235 on 1 procs for 928 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.301291103 -306.302383883 -306.302383883 Force two-norm initial, final = 0.394294 6.99382e-12 Force max component initial, final = 0.332752 6.13164e-12 Final line search alpha, max atom move = 1 6.13164e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1554 | 1.1554 | 1.1554 | 0.0 | 90.10 Neigh | 0.015757 | 0.015757 | 0.015757 | 0.0 | 1.23 Comm | 0.026244 | 0.026244 | 0.026244 | 0.0 | 2.05 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.07 Other | | 0.08387 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1574868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574868 -306.29892 -306.29892 108.60087 130.37825 -33.073743 228.49811 -306.29892 0 1574900 -306.2995 -306.2995 -2.0850835 1.8756814 -7.8392167 -0.29171518 -306.2995 0 1575000 -306.29954 -306.29954 1.6276911 1.1549895 2.4263506 1.301733 -306.29954 0 1575100 -306.29955 -306.29955 -0.77921292 0.26889397 -1.387839 -1.2186938 -306.29955 0 1575200 -306.29955 -306.29955 -0.25638763 0.067324294 -0.37805313 -0.45843405 -306.29955 0 1575300 -306.29955 -306.29955 0.014543936 -0.085556009 0.0095964464 0.11959137 -306.29955 0 1575400 -306.29955 -306.29955 -0.00068494536 -0.00073664414 -0.0005474 -0.00077079194 -306.29955 0 1575500 -306.29955 -306.29955 -9.2487485e-07 5.9706839e-06 -5.5104699e-05 4.635939e-05 -306.29955 0 Loop time of 0.561696 on 1 procs for 632 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 = -306.298916348 -306.299545854 -306.299545854 Force two-norm initial, final = 0.323196 8.99084e-08 Force max component initial, final = 0.27108 6.53956e-08 Final line search alpha, max atom move = 1 6.53956e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4855 | 0.4855 | 0.4855 | 0.0 | 86.44 Neigh | 0.01171 | 0.01171 | 0.01171 | 0.0 | 2.08 Comm | 0.016052 | 0.016052 | 0.016052 | 0.0 | 2.86 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.11 Other | | 0.04772 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1575500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575500 -306.29797 -306.29797 79.972611 100.53438 -28.020497 167.40395 -306.29797 0 1575600 -306.29825 -306.29825 5.4510141 4.768501 7.1875837 4.3969577 -306.29825 0 1575700 -306.29825 -306.29825 0.23930008 0.22732783 0.13776704 0.35280538 -306.29825 0 1575800 -306.29825 -306.29825 -0.0071452166 -0.018951614 0.012986222 -0.015470258 -306.29825 0 1575900 -306.29825 -306.29825 -0.00075058872 -0.0021104743 0.00021226086 -0.00035355276 -306.29825 0 1575964 -306.29825 -306.29825 -6.6437138e-08 7.1042044e-06 -3.1015574e-06 -4.2019584e-06 -306.29825 0 Loop time of 0.395848 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297969768 -306.298254282 -306.298254282 Force two-norm initial, final = 0.238607 1.10729e-08 Force max component initial, final = 0.198638 8.42999e-09 Final line search alpha, max atom move = 1 8.42999e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33234 | 0.33234 | 0.33234 | 0.0 | 83.96 Neigh | 0.017305 | 0.017305 | 0.017305 | 0.0 | 4.37 Comm | 0.011984 | 0.011984 | 0.011984 | 0.0 | 3.03 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.10 Other | | 0.03376 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 1575964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575964 -306.29757 -306.29757 46.842535 62.147774 -21.987776 100.36761 -306.29757 0 1576000 -306.29764 -306.29764 -11.814193 -13.114669 -11.355092 -10.972819 -306.29764 0 1576100 -306.29765 -306.29765 0.90418825 0.3188869 1.5678235 0.82585433 -306.29765 0 1576200 -306.29765 -306.29765 -0.60552882 -0.41128406 -1.0302154 -0.375087 -306.29765 0 1576300 -306.29765 -306.29765 -0.028320133 0.051330811 0.062696907 -0.19898812 -306.29765 0 1576400 -306.29765 -306.29765 -0.0079391003 -0.035996059 -0.016691093 0.028869851 -306.29765 0 1576500 -306.29765 -306.29765 0.0001238096 9.5642811e-05 -0.00019289036 0.00046867636 -306.29765 0 1576600 -306.29765 -306.29765 1.8231907e-06 -1.5583673e-05 -9.5551854e-06 3.060843e-05 -306.29765 0 1576700 -306.29765 -306.29765 -7.176387e-08 1.5967055e-05 1.034075e-05 -2.6523096e-05 -306.29765 0 1576800 -306.29765 -306.29765 1.7173856e-08 1.8362937e-08 1.5315857e-08 1.7842775e-08 -306.29765 0 1576900 -306.29765 -306.29765 5.6518548e-09 2.217689e-09 2.0264197e-08 -5.5263218e-09 -306.29765 0 1576929 -306.29765 -306.29765 -8.7485566e-09 -9.9917688e-09 -1.219502e-08 -4.0588813e-09 -306.29765 0 Loop time of 1.10044 on 1 procs for 965 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 = -306.297573271 -306.297649845 -306.297649845 Force two-norm initial, final = 0.143869 2.05161e-11 Force max component initial, final = 0.11911 1.44745e-11 Final line search alpha, max atom move = 1 1.44745e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97158 | 0.97158 | 0.97158 | 0.0 | 88.29 Neigh | 0.013738 | 0.013738 | 0.013738 | 0.0 | 1.25 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 2.21 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.08 Other | | 0.08971 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1576929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576929 -306.29734 -306.29734 10.779318 19.710917 -14.302057 26.929092 -306.29734 0 1577000 -306.29736 -306.29736 0.3757405 0.4247207 0.35896154 0.34353924 -306.29736 0 1577100 -306.29736 -306.29736 0.009807767 -0.0056243727 0.035909467 -0.00086179331 -306.29736 0 1577200 -306.29736 -306.29736 -0.00062491603 -0.00078964189 -0.0011507186 6.5612419e-05 -306.29736 0 1577291 -306.29736 -306.29736 -6.7031283e-07 5.4334276e-06 -5.9560264e-06 -1.4883397e-06 -306.29736 0 Loop time of 0.315141 on 1 procs for 362 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -306.297342631 -306.297358473 -306.297358473 Force two-norm initial, final = 0.0452946 3.99569e-07 Force max component initial, final = 0.0319602 7.8273e-08 Final line search alpha, max atom move = 0.5 3.91365e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27599 | 0.27599 | 0.27599 | 0.0 | 87.58 Neigh | 0.003201 | 0.003201 | 0.003201 | 0.0 | 1.02 Comm | 0.008513 | 0.008513 | 0.008513 | 0.0 | 2.70 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.10 Other | | 0.02707 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577291 -306.29762 -306.29762 -29.463936 -25.931887 -7.6506734 -54.809249 -306.29762 0 1577300 -306.29772 -306.29772 52.918725 47.907109 53.64327 57.205795 -306.29772 0 1577400 -306.29774 -306.29774 0.1145895 1.7597628 0.36754573 -1.78354 -306.29774 0 1577500 -306.29774 -306.29774 0.29547512 -0.57536238 1.4105737 0.051214059 -306.29774 0 1577600 -306.29774 -306.29774 -0.14744123 -0.4395671 -0.67827687 0.67552029 -306.29774 0 1577700 -306.29774 -306.29774 0.28747308 0.22801829 0.31019062 0.32421032 -306.29774 0 1577800 -306.29774 -306.29774 -0.01649882 -0.02047906 -0.021342647 -0.0076747537 -306.29774 0 1577805 -306.29774 -306.29774 0.00068935546 -0.039342648 0.057723528 -0.016312814 -306.29774 0 Loop time of 0.438698 on 1 procs for 514 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297615314 -306.297740327 -306.297740327 Force two-norm initial, final = 0.0822784 8.89674e-05 Force max component initial, final = 0.0650499 6.85039e-05 Final line search alpha, max atom move = 1 6.85039e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38063 | 0.38063 | 0.38063 | 0.0 | 86.76 Neigh | 0.0057268 | 0.0057268 | 0.0057268 | 0.0 | 1.31 Comm | 0.012436 | 0.012436 | 0.012436 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.11 Other | | 0.03934 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577805 -306.29923 -306.29923 -73.287828 -72.950621 -2.1777444 -144.73512 -306.29923 0 1577900 -306.29967 -306.29967 -7.2635207 -12.148776 -3.2972832 -6.3445027 -306.29967 0 1578000 -306.29967 -306.29967 -1.5313813 -1.6259165 -1.4771768 -1.4910506 -306.29967 0 1578100 -306.29967 -306.29967 -0.0078570631 0.083362554 -0.11925826 0.012324514 -306.29967 0 1578200 -306.29967 -306.29967 0.00046409573 0.016920401 -0.00058167567 -0.014946438 -306.29967 0 1578300 -306.29967 -306.29967 -0.0001977082 -0.00036895694 -0.0012905574 0.0010663898 -306.29967 0 1578400 -306.29967 -306.29967 3.4666416e-05 2.716269e-05 -2.4588438e-07 7.7082441e-05 -306.29967 0 1578500 -306.29967 -306.29967 8.8237169e-07 1.1064498e-06 8.5973962e-07 6.8092562e-07 -306.29967 0 1578600 -306.29967 -306.29967 1.5352736e-08 7.8163374e-08 -7.1145778e-08 3.9040611e-08 -306.29967 0 1578700 -306.29967 -306.29967 -2.7708184e-09 -2.6933861e-09 -4.2505619e-09 -1.3685073e-09 -306.29967 0 1578739 -306.29967 -306.29967 8.0101964e-10 2.5584444e-10 9.4867848e-10 1.198536e-09 -306.29967 0 Loop time of 0.832496 on 1 procs for 934 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 = -306.299226372 -306.299670398 -306.299670398 Force two-norm initial, final = 0.203408 4.78901e-12 Force max component initial, final = 0.171767 1.42237e-12 Final line search alpha, max atom move = 1 1.42237e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72294 | 0.72294 | 0.72294 | 0.0 | 86.84 Neigh | 0.0096307 | 0.0096307 | 0.0096307 | 0.0 | 1.16 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 2.89 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.07483 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 1578739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578739 -306.30294 -306.30294 -116.48259 -117.01408 3.0397569 -235.47346 -306.30294 0 1578800 -306.3039 -306.3039 7.7097967 6.8046672 6.5538741 9.7708487 -306.3039 0 1578900 -306.30393 -306.30393 -0.19794927 0.26398751 1.0784006 -1.936236 -306.30393 0 1579000 -306.30393 -306.30393 0.1574433 0.049374452 0.10594646 0.31700898 -306.30393 0 1579100 -306.30393 -306.30393 0.0015838707 -0.0078851279 0.0052764102 0.0073603298 -306.30393 0 1579200 -306.30393 -306.30393 0.00089707372 -0.0032802814 0.0082332407 -0.0022617381 -306.30393 0 1579300 -306.30393 -306.30393 -0.00021985428 -0.00018838231 -0.00027381207 -0.00019736847 -306.30393 0 1579400 -306.30393 -306.30393 -1.6199321e-06 -1.6149723e-06 -1.4257792e-06 -1.8190447e-06 -306.30393 0 1579500 -306.30393 -306.30393 4.5439065e-10 1.6310554e-09 1.2055753e-08 -1.2323636e-08 -306.30393 0 1579586 -306.30393 -306.30393 -7.4354997e-10 -3.7475366e-09 -1.1826905e-09 2.6995772e-09 -306.30393 0 Loop time of 0.793369 on 1 procs for 847 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302942706 -306.303928617 -306.303928617 Force two-norm initial, final = 0.325729 1.14598e-11 Force max component initial, final = 0.279412 4.44623e-12 Final line search alpha, max atom move = 1 4.44623e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67889 | 0.67889 | 0.67889 | 0.0 | 85.57 Neigh | 0.024363 | 0.024363 | 0.024363 | 0.0 | 3.07 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 2.86 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.06646 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 1579586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579586 -306.30961 -306.30961 -152.36347 -145.69363 6.5809663 -317.97776 -306.30961 0 1579600 -306.31101 -306.31101 -2.7067174 0.046122217 -1.2387586 -6.9275158 -306.31101 0 1579700 -306.31131 -306.31131 -1.862638 -1.7237885 -2.057611 -1.8065143 -306.31131 0 1579800 -306.31132 -306.31132 0.39575798 1.2511043 -0.41859293 0.35476255 -306.31132 0 1579900 -306.31132 -306.31132 0.34915698 0.48835921 0.31470066 0.24441108 -306.31132 0 1580000 -306.31132 -306.31132 0.080800301 0.078479025 0.08279196 0.081129918 -306.31132 0 1580100 -306.31132 -306.31132 1.5077421e-05 0.0063644504 -0.00035828066 -0.0059609375 -306.31132 0 1580200 -306.31132 -306.31132 -1.1752751e-05 -1.5315162e-05 1.2139597e-05 -3.2082689e-05 -306.31132 0 1580300 -306.31132 -306.31132 -4.450242e-08 -5.6473971e-07 4.274581e-07 3.774351e-09 -306.31132 0 1580400 -306.31132 -306.31132 -5.9041775e-09 1.7223028e-08 -1.479147e-08 -2.014409e-08 -306.31132 0 1580483 -306.31132 -306.31132 4.914154e-09 6.5038304e-09 -6.6684831e-09 1.4907115e-08 -306.31132 0 Loop time of 1.05199 on 1 procs for 897 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 = -306.30960953 -306.311319871 -306.311319871 Force two-norm initial, final = 0.431978 2.10782e-11 Force max component initial, final = 0.377224 1.76852e-11 Final line search alpha, max atom move = 1 1.76852e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8984 | 0.8984 | 0.8984 | 0.0 | 85.40 Neigh | 0.04635 | 0.04635 | 0.04635 | 0.0 | 4.41 Comm | 0.025215 | 0.025215 | 0.025215 | 0.0 | 2.40 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.09 Other | | 0.08094 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1580483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580483 -306.32054 -306.32054 -181.26643 -154.57059 4.7694715 -393.99818 -306.32054 0 1580500 -306.32268 -306.32268 -28.57391 -56.609564 -22.092969 -7.0191969 -306.32268 0 1580600 -306.32312 -306.32312 -0.65106859 -0.19551639 -0.76289905 -0.99479032 -306.32312 0 1580700 -306.32314 -306.32314 -1.2271847 -0.40070127 -1.2632739 -2.0175788 -306.32314 0 1580800 -306.32314 -306.32314 -0.1883757 0.10023996 -0.96772942 0.30236235 -306.32314 0 1580900 -306.32314 -306.32314 -0.0070878231 -0.069837644 0.0019749366 0.046599238 -306.32314 0 1580915 -306.32314 -306.32314 0.0061776829 -0.014565971 0.013253116 0.019845903 -306.32314 0 Loop time of 0.436088 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.32054412 -306.323138932 -306.323138932 Force two-norm initial, final = 0.522566 3.33241e-05 Force max component initial, final = 0.467268 2.35381e-05 Final line search alpha, max atom move = 1 2.35381e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35804 | 0.35804 | 0.35804 | 0.0 | 82.10 Neigh | 0.024482 | 0.024482 | 0.024482 | 0.0 | 5.61 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 3.10 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.10 Other | | 0.03951 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1580915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580915 -306.33767 -306.33767 -205.12085 -143.10754 -4.72947 -467.52553 -306.33767 0 1581000 -306.34124 -306.34124 45.315244 49.558687 47.880703 38.506343 -306.34124 0 1581100 -306.3413 -306.3413 0.061063213 0.0026188802 0.014764845 0.16580592 -306.3413 0 1581200 -306.3413 -306.3413 -0.19508261 0.23459809 -0.12370852 -0.69613741 -306.3413 0 1581300 -306.3413 -306.3413 -1.0224496 -0.56666149 -1.3261365 -1.1745507 -306.3413 0 1581400 -306.3413 -306.3413 -0.14501352 0.035403011 -0.26557245 -0.20487113 -306.3413 0 1581500 -306.3413 -306.3413 -0.025160475 -0.080891829 0.029326817 -0.023916413 -306.3413 0 1581600 -306.3413 -306.3413 -0.037402847 -0.062224111 -0.02075522 -0.02922921 -306.3413 0 1581700 -306.3413 -306.3413 -6.6007469e-05 0.00011818536 -0.00025712487 -5.9082894e-05 -306.3413 0 1581710 -306.3413 -306.3413 -0.00021130053 0.00022263632 -0.0001078892 -0.00074864872 -306.3413 0 Loop time of 0.875254 on 1 procs for 795 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 = -306.337666403 -306.3412969 -306.3412969 Force two-norm initial, final = 0.603931 1.50195e-06 Force max component initial, final = 0.554267 8.8765e-07 Final line search alpha, max atom move = 1 8.8765e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72114 | 0.72114 | 0.72114 | 0.0 | 82.39 Neigh | 0.045694 | 0.045694 | 0.045694 | 0.0 | 5.22 Comm | 0.025683 | 0.025683 | 0.025683 | 0.0 | 2.93 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.08175 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1581710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581710 -306.36326 -306.36326 -225.67097 -116.74617 -21.809517 -538.45723 -306.36326 0 1581800 -306.36797 -306.36797 -20.620313 -28.407764 -22.807578 -10.645597 -306.36797 0 1581900 -306.36802 -306.36802 0.38222499 -0.33525997 0.89680824 0.58512672 -306.36802 0 1582000 -306.36802 -306.36802 0.0049111995 -0.0014870576 0.018376044 -0.0021553883 -306.36802 0 1582100 -306.36802 -306.36802 -0.00013958853 -0.0035505399 0.0081242878 -0.0049925135 -306.36802 0 1582186 -306.36802 -306.36802 -4.3536808e-05 -2.4797678e-05 -5.577536e-05 -5.0037386e-05 -306.36802 0 Loop time of 0.721686 on 1 procs for 476 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.363263343 -306.368022573 -306.368022573 Force two-norm initial, final = 0.680965 9.64353e-08 Force max component initial, final = 0.638093 6.60533e-08 Final line search alpha, max atom move = 1 6.60533e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58053 | 0.58053 | 0.58053 | 0.0 | 80.44 Neigh | 0.05985 | 0.05985 | 0.05985 | 0.0 | 8.29 Comm | 0.014501 | 0.014501 | 0.014501 | 0.0 | 2.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.06 Other | | 0.06629 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1582186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582186 -306.39919 -306.39919 -247.37343 -95.238629 -44.480891 -602.40077 -306.39919 0 1582200 -306.40376 -306.40376 -202.82878 -371.48535 4.900753 -241.90174 -306.40376 0 1582300 -306.40494 -306.40494 -4.6613557 -4.9309585 -11.509766 2.4566577 -306.40494 0 1582400 -306.405 -306.405 -0.25310072 -0.84717309 1.6108597 -1.5229888 -306.405 0 1582500 -306.405 -306.405 0.04065032 -0.12079727 0.11032661 0.13242162 -306.405 0 1582600 -306.405 -306.405 0.019835892 0.045792216 0.012991702 0.0007237572 -306.405 0 1582700 -306.405 -306.405 -0.0027893616 -0.01175581 -0.0082372533 0.011624979 -306.405 0 1582800 -306.405 -306.405 0.00052936609 0.00079263236 0.00048793719 0.00030752873 -306.405 0 1582900 -306.405 -306.405 0.0009375509 0.00082527842 0.00096868671 0.0010186876 -306.405 0 1583000 -306.405 -306.405 -1.8776169e-07 -3.9866053e-07 -3.5058675e-07 1.859622e-07 -306.405 0 1583100 -306.405 -306.405 -2.9271992e-08 -1.1540578e-07 3.6651108e-08 -9.0613008e-09 -306.405 0 1583200 -306.405 -306.405 1.4792278e-08 1.161996e-08 4.1441036e-09 2.861277e-08 -306.405 0 1583220 -306.405 -306.405 5.2989769e-08 7.1170641e-08 1.8175648e-08 6.962302e-08 -306.405 0 Loop time of 0.944158 on 1 procs for 1034 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.39919015 -306.405001886 -306.405001886 Force two-norm initial, final = 0.754357 1.26824e-10 Force max component initial, final = 0.713537 8.42542e-11 Final line search alpha, max atom move = 1 8.42542e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79848 | 0.79848 | 0.79848 | 0.0 | 84.57 Neigh | 0.031132 | 0.031132 | 0.031132 | 0.0 | 3.30 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 2.96 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.03 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.11 Other | | 0.08537 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1583220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583220 -306.44551 -306.44551 -265.52361 -89.596782 -66.985368 -639.98869 -306.44551 0 1583300 -306.45173 -306.45173 12.288819 13.270363 11.382086 12.214007 -306.45173 0 1583400 -306.45185 -306.45185 -0.61260943 1.4840008 -4.1803299 0.8585008 -306.45185 0 1583500 -306.45185 -306.45185 -0.15473818 -0.59346087 0.16518202 -0.035935694 -306.45185 0 1583600 -306.45185 -306.45185 -0.10028943 0.08068714 -0.24589751 -0.13565792 -306.45185 0 1583700 -306.45185 -306.45185 0.096246484 0.13660418 0.096604358 0.055530917 -306.45185 0 1583800 -306.45185 -306.45185 0.010218749 0.0066445162 0.025680984 -0.0016692543 -306.45185 0 1583900 -306.45185 -306.45185 0.00063169114 0.0010401973 0.0022788205 -0.0014239444 -306.45185 0 1583962 -306.45185 -306.45185 2.5472789e-05 0.00092816988 -0.00083616073 -1.5590781e-05 -306.45185 0 Loop time of 0.828623 on 1 procs for 742 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 = -306.445511498 -306.451854282 -306.451854282 Force two-norm initial, final = 0.800685 2.19679e-06 Force max component initial, final = 0.757685 1.0982e-06 Final line search alpha, max atom move = 1 1.0982e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70728 | 0.70728 | 0.70728 | 0.0 | 85.36 Neigh | 0.028554 | 0.028554 | 0.028554 | 0.0 | 3.45 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 2.67 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.09 Other | | 0.06977 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1583962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583962 -306.49912 -306.49912 -266.83857 -85.406382 -86.00669 -629.10263 -306.49912 0 1584000 -306.50444 -306.50444 -13.651659 14.357361 -34.756759 -20.55558 -306.50444 0 1584100 -306.50502 -306.50502 -2.9623698 0.77898682 -14.319643 4.6535467 -306.50502 0 1584200 -306.50503 -306.50503 1.3603671 0.95083123 1.2297638 1.9005062 -306.50503 0 1584300 -306.50504 -306.50504 2.1443877 3.3258098 0.6442433 2.46311 -306.50504 0 1584400 -306.50504 -306.50504 -0.1317103 -0.44828988 -0.08782988 0.14098886 -306.50504 0 1584500 -306.50504 -306.50504 -0.07653473 -0.083052784 0.018207811 -0.16475922 -306.50504 0 1584600 -306.50504 -306.50504 -0.23885425 -0.38192821 -0.13856768 -0.19606686 -306.50504 0 1584700 -306.50504 -306.50504 0.021924304 -0.0028692365 0.039609607 0.029032541 -306.50504 0 1584800 -306.50504 -306.50504 -0.0050195002 -0.006351378 0.0033023466 -0.012009469 -306.50504 0 1584900 -306.50504 -306.50504 0.00011535732 0.00012349309 0.00017609948 4.6479396e-05 -306.50504 0 1585000 -306.50504 -306.50504 -1.1299955e-07 -1.4743428e-07 -1.9605154e-07 4.4871812e-09 -306.50504 0 1585100 -306.50504 -306.50504 1.24638e-08 1.5894959e-08 1.1617629e-08 9.8788126e-09 -306.50504 0 1585123 -306.50504 -306.50504 7.8711989e-09 6.1793031e-10 1.0924455e-10 2.2886422e-08 -306.50504 0 Loop time of 1.10152 on 1 procs for 1161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.499118374 -306.505035942 -306.505035942 Force two-norm initial, final = 0.789347 2.7957e-11 Force max component initial, final = 0.744429 2.7089e-11 Final line search alpha, max atom move = 1 2.7089e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92108 | 0.92108 | 0.92108 | 0.0 | 83.62 Neigh | 0.04422 | 0.04422 | 0.04422 | 0.0 | 4.01 Comm | 0.034292 | 0.034292 | 0.034292 | 0.0 | 3.11 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.10 Other | | 0.1006 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1585123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585123 -306.55359 -306.55359 -250.40374 -83.188329 -101.99447 -566.02842 -306.55359 0 1585200 -306.55808 -306.55808 -6.5222701 -8.0470566 0.40097717 -11.920731 -306.55808 0 1585300 -306.55817 -306.55817 -2.0106634 0.41334043 -2.3462722 -4.0990586 -306.55817 0 1585400 -306.55817 -306.55817 -0.62741982 -0.87317083 0.091816529 -1.1009052 -306.55817 0 1585500 -306.55817 -306.55817 -1.3016394 -0.43852445 -4.6995297 1.2331359 -306.55817 0 1585600 -306.55817 -306.55817 -0.306206 -0.0056546843 -0.33308619 -0.57987711 -306.55817 0 1585700 -306.55817 -306.55817 -0.15744151 -0.062552288 -0.16738037 -0.24239187 -306.55817 0 1585800 -306.55817 -306.55817 -0.010705029 0.0091992343 0.0013852859 -0.042699608 -306.55817 0 1585900 -306.55817 -306.55817 -0.00025239225 -0.00014780994 0.00068274024 -0.0012921071 -306.55817 0 1585961 -306.55817 -306.55817 7.2707621e-05 2.6626231e-05 -1.0741263e-05 0.00020223789 -306.55817 0 Loop time of 0.813616 on 1 procs for 838 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.553586126 -306.558174801 -306.558174801 Force two-norm initial, final = 0.715454 2.54436e-07 Force max component initial, final = 0.66949 2.39259e-07 Final line search alpha, max atom move = 1 2.39259e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67439 | 0.67439 | 0.67439 | 0.0 | 82.89 Neigh | 0.037643 | 0.037643 | 0.037643 | 0.0 | 4.63 Comm | 0.025362 | 0.025362 | 0.025362 | 0.0 | 3.12 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.10 Other | | 0.07524 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1585961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585961 -306.60074 -306.60074 -217.16234 -85.211121 -113.34955 -452.92636 -306.60074 0 1586000 -306.60332 -306.60332 84.785504 41.107907 75.942135 137.30647 -306.60332 0 1586100 -306.60351 -306.60351 1.2025224 -2.2298101 -1.6074836 7.4448608 -306.60351 0 1586200 -306.60351 -306.60351 -0.17513871 -0.51935602 -0.3501473 0.3440872 -306.60351 0 1586300 -306.60351 -306.60351 -0.29365112 0.22892273 -1.2581554 0.14827929 -306.60351 0 1586400 -306.60351 -306.60351 -0.28343378 0.87430714 -0.44044096 -1.2841675 -306.60351 0 1586500 -306.60351 -306.60351 0.093177012 0.16753274 0.097481167 0.01451713 -306.60351 0 1586600 -306.60351 -306.60351 -0.027930037 -0.021633644 -0.020794064 -0.041362404 -306.60351 0 1586689 -306.60351 -306.60351 -0.010489163 0.027228216 -0.019992756 -0.03870295 -306.60351 0 Loop time of 0.728093 on 1 procs for 728 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 = -306.600736583 -306.603509432 -306.603509432 Force two-norm initial, final = 0.582843 6.14008e-05 Force max component initial, final = 0.535509 4.57668e-05 Final line search alpha, max atom move = 1 4.57668e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60565 | 0.60565 | 0.60565 | 0.0 | 83.18 Neigh | 0.033128 | 0.033128 | 0.033128 | 0.0 | 4.55 Comm | 0.022367 | 0.022367 | 0.022367 | 0.0 | 3.07 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.06605 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1586689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586689 -306.63295 -306.63295 -169.75419 -89.935754 -119.4435 -299.88332 -306.63295 0 1586700 -306.63379 -306.63379 -97.252072 -138.90838 -135.44118 -17.406663 -306.63379 0 1586800 -306.63406 -306.63406 1.4086735 3.5821142 -0.46297254 1.1068788 -306.63406 0 1586900 -306.63407 -306.63407 -0.5829037 -0.14780913 -1.2948781 -0.30602384 -306.63407 0 1587000 -306.63407 -306.63407 -0.55146443 -0.13662494 -0.71238727 -0.80538107 -306.63407 0 1587100 -306.63407 -306.63407 -0.2110958 -0.26690193 -0.36048007 -0.0059053987 -306.63407 0 1587200 -306.63407 -306.63407 -0.020325136 0.040619926 -0.039021146 -0.062574187 -306.63407 0 1587300 -306.63407 -306.63407 -0.0059632594 -0.0059926329 -0.014209466 0.0023123204 -306.63407 0 1587400 -306.63407 -306.63407 -0.0019560016 0.0077878074 -0.017554789 0.0038989771 -306.63407 0 1587500 -306.63407 -306.63407 -0.00036158448 -0.00031863591 -0.000264986 -0.00050113153 -306.63407 0 1587600 -306.63407 -306.63407 1.3620801e-08 8.3461305e-09 1.2516614e-08 1.9999659e-08 -306.63407 0 1587682 -306.63407 -306.63407 1.1329558e-08 -3.5270623e-09 -1.9336775e-09 3.9449414e-08 -306.63407 0 Loop time of 0.899944 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.632954617 -306.634070733 -306.634070733 Force two-norm initial, final = 0.40863 4.75078e-11 Force max component initial, final = 0.354454 4.66302e-11 Final line search alpha, max atom move = 1 4.66302e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7603 | 0.7603 | 0.7603 | 0.0 | 84.48 Neigh | 0.029447 | 0.029447 | 0.029447 | 0.0 | 3.27 Comm | 0.026742 | 0.026742 | 0.026742 | 0.0 | 2.97 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.11 Other | | 0.08229 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1587682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587682 -306.64566 -306.64566 -112.00583 -90.870253 -119.79614 -125.35111 -306.64566 0 1587700 -306.6458 -306.6458 -20.080014 -26.389987 -34.215736 0.36568078 -306.6458 0 1587800 -306.64583 -306.64583 -0.4848266 -0.4334471 -0.49109483 -0.52993787 -306.64583 0 1587900 -306.64583 -306.64583 -0.17805715 -0.1729261 0.090237633 -0.451483 -306.64583 0 1588000 -306.64583 -306.64583 -0.17204882 -0.19863176 0.074458702 -0.39197339 -306.64583 0 1588100 -306.64583 -306.64583 -0.55833236 -1.8152876 0.64535605 -0.50506549 -306.64583 0 1588200 -306.64583 -306.64583 -0.18887607 -0.17511864 -0.17556192 -0.21594766 -306.64583 0 1588300 -306.64583 -306.64583 1.8542976e-05 3.8064797e-05 7.337162e-05 -5.5807491e-05 -306.64583 0 1588400 -306.64583 -306.64583 7.6296486e-07 4.0612484e-06 -5.2412857e-06 3.4689319e-06 -306.64583 0 1588438 -306.64583 -306.64583 2.087991e-05 8.5813621e-06 1.2552242e-05 4.1506127e-05 -306.64583 0 Loop time of 0.717501 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.64565776 -306.645832264 -306.645832264 Force two-norm initial, final = 0.234329 5.23684e-08 Force max component initial, final = 0.148129 4.90443e-08 Final line search alpha, max atom move = 1 4.90443e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61433 | 0.61433 | 0.61433 | 0.0 | 85.62 Neigh | 0.013116 | 0.013116 | 0.013116 | 0.0 | 1.83 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 2.92 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.11 Other | | 0.06814 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1588438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588438 -306.63873 -306.63873 -46.769199 -75.629269 -113.67502 48.996696 -306.63873 0 1588500 -306.63885 -306.63885 0.18656729 0.31560658 -0.81840487 1.0625002 -306.63885 0 1588600 -306.63885 -306.63885 0.54194796 1.2530099 0.56006807 -0.18723412 -306.63885 0 1588700 -306.63885 -306.63885 0.98461311 2.0911639 0.69626994 0.16640546 -306.63885 0 1588800 -306.63885 -306.63885 -0.018884586 -0.11942693 -0.032217076 0.094990249 -306.63885 0 1588900 -306.63885 -306.63885 -0.057806456 -0.059367271 -0.051574081 -0.062478017 -306.63885 0 1589000 -306.63885 -306.63885 0.0020244123 0.0018277861 0.0022548261 0.0019906249 -306.63885 0 1589100 -306.63885 -306.63885 2.7524041e-05 3.3000739e-05 3.4421835e-05 1.514955e-05 -306.63885 0 1589200 -306.63885 -306.63885 1.082151e-07 4.0937258e-07 -8.6804606e-07 7.8331877e-07 -306.63885 0 1589300 -306.63885 -306.63885 -3.1532029e-08 -3.7632986e-08 -2.9194152e-08 -2.7768947e-08 -306.63885 0 1589340 -306.63885 -306.63885 8.3000436e-09 7.3812944e-09 1.4318382e-08 3.2004548e-09 -306.63885 0 Loop time of 0.847879 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.638727614 -306.638851529 -306.638851529 Force two-norm initial, final = 0.175646 1.95353e-11 Force max component initial, final = 0.134312 1.69189e-11 Final line search alpha, max atom move = 1 1.69189e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73463 | 0.73463 | 0.73463 | 0.0 | 86.64 Neigh | 0.006027 | 0.006027 | 0.006027 | 0.0 | 0.71 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 2.86 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.11 Other | | 0.08185 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1589340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589340 -306.61593 -306.61593 33.982752 -11.057913 -99.248031 212.2542 -306.61593 0 1589400 -306.61669 -306.61669 -22.722931 -35.911884 -20.684601 -11.572307 -306.61669 0 1589500 -306.6167 -306.6167 0.6678951 0.040709014 1.7266385 0.23633782 -306.6167 0 1589600 -306.6167 -306.6167 0.69932254 0.91048264 1.2132911 -0.025806104 -306.6167 0 1589700 -306.61671 -306.61671 -0.00065580189 1.0255796 0.0084251917 -1.0359722 -306.61671 0 1589800 -306.61671 -306.61671 0.0046180901 -0.063279865 0.029827969 0.047306166 -306.61671 0 1589900 -306.61671 -306.61671 0.0019193213 0.0087001087 0.0036537575 -0.0065959022 -306.61671 0 1590000 -306.61671 -306.61671 0.00045537968 0.00033299165 0.00030974573 0.00072340167 -306.61671 0 1590100 -306.61671 -306.61671 5.601683e-06 4.6190908e-06 8.9086993e-06 3.277259e-06 -306.61671 0 1590200 -306.61671 -306.61671 -4.3957158e-09 -1.560271e-08 -8.8061391e-10 3.2961768e-09 -306.61671 0 1590300 -306.61671 -306.61671 6.2474209e-10 -9.8078266e-09 5.9270834e-09 5.7549694e-09 -306.61671 0 1590366 -306.61671 -306.61671 -1.6415461e-09 -7.1259324e-10 -4.3784038e-09 1.6635867e-10 -306.61671 0 Loop time of 0.941231 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.615934173 -306.616705173 -306.616705173 Force two-norm initial, final = 0.292435 6.66784e-12 Force max component initial, final = 0.250773 5.17422e-12 Final line search alpha, max atom move = 1 5.17422e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80037 | 0.80037 | 0.80037 | 0.0 | 85.03 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 2.67 Comm | 0.0276 | 0.0276 | 0.0276 | 0.0 | 2.93 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.10 Other | | 0.08695 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590366 -306.583 -306.583 120.20589 94.436979 -77.711435 343.89211 -306.583 0 1590400 -306.58454 -306.58454 -5.076301 7.9177707 -19.071469 -4.0752046 -306.58454 0 1590500 -306.58468 -306.58468 -2.1029085 -4.3954034 -1.0558708 -0.8574512 -306.58468 0 1590600 -306.58469 -306.58469 -0.12983796 -0.045031402 -0.76839724 0.42391478 -306.58469 0 1590700 -306.58469 -306.58469 0.0079852604 0.038591092 -0.0059906169 -0.0086446943 -306.58469 0 1590800 -306.58469 -306.58469 0.00025208168 0.00025595628 0.00030912024 0.00019116851 -306.58469 0 1590900 -306.58469 -306.58469 6.5588294e-06 6.2582381e-06 6.9132239e-06 6.5050264e-06 -306.58469 0 1590953 -306.58469 -306.58469 -3.5480851e-08 -2.3003596e-07 1.0870489e-08 1.1272292e-07 -306.58469 0 Loop time of 0.571477 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.583001732 -306.584687113 -306.584687113 Force two-norm initial, final = 0.452055 3.80263e-10 Force max component initial, final = 0.406319 2.71823e-10 Final line search alpha, max atom move = 1 2.71823e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48023 | 0.48023 | 0.48023 | 0.0 | 84.03 Neigh | 0.021178 | 0.021178 | 0.021178 | 0.0 | 3.71 Comm | 0.016947 | 0.016947 | 0.016947 | 0.0 | 2.97 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.05243 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590953 -306.61973 -306.61973 -183.05475 -41.509986 -126.08088 -381.57337 -306.61973 0 1591000 -306.62176 -306.62176 9.4265691 5.6122507 13.645554 9.0219027 -306.62176 0 1591100 -306.62183 -306.62183 0.084655647 0.23085116 -0.027216738 0.050332516 -306.62183 0 1591200 -306.62183 -306.62183 0.56785407 0.20922783 0.76326256 0.73107182 -306.62183 0 1591300 -306.62183 -306.62183 0.04569149 0.15737336 -0.047589238 0.027290347 -306.62183 0 1591400 -306.62183 -306.62183 -0.0028705245 0.078697521 -0.0041024193 -0.083206675 -306.62183 0 1591437 -306.62183 -306.62183 0.069111046 0.065103826 0.073275327 0.068953986 -306.62183 0 Loop time of 0.454223 on 1 procs for 484 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.619731667 -306.621827629 -306.621827629 Force two-norm initial, final = 0.498817 0.000150596 Force max component initial, final = 0.450913 8.65688e-05 Final line search alpha, max atom move = 1 8.65688e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38582 | 0.38582 | 0.38582 | 0.0 | 84.94 Neigh | 0.012667 | 0.012667 | 0.012667 | 0.0 | 2.79 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.11 Other | | 0.04171 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1591437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591437 -306.58208 -306.58208 199.03898 216.39841 -32.555035 413.27356 -306.58208 0 1591500 -306.58426 -306.58426 -10.025728 -6.1529045 -14.070259 -9.8540218 -306.58426 0 1591600 -306.58432 -306.58432 4.9775732 4.8420784 3.6681378 6.4225033 -306.58432 0 1591700 -306.58432 -306.58432 1.0672598 0.64149516 1.6175134 0.94277093 -306.58432 0 1591800 -306.58432 -306.58432 0.021027583 -0.55320043 0.57263239 0.043650793 -306.58432 0 1591900 -306.58432 -306.58432 0.00095994035 0.0007799659 -0.00013867794 0.0022385331 -306.58432 0 1592000 -306.58432 -306.58432 0.0019728547 0.0029418461 0.0019078767 0.0010688414 -306.58432 0 1592025 -306.58432 -306.58432 -5.4566636e-06 3.2539276e-05 -6.8566435e-05 1.9657169e-05 -306.58432 0 Loop time of 0.553506 on 1 procs for 588 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 = -306.582079779 -306.584321569 -306.584321569 Force two-norm initial, final = 0.573592 1.24443e-07 Force max component initial, final = 0.488251 8.10496e-08 Final line search alpha, max atom move = 1 8.10496e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47118 | 0.47118 | 0.47118 | 0.0 | 85.13 Neigh | 0.014414 | 0.014414 | 0.014414 | 0.0 | 2.60 Comm | 0.015947 | 0.015947 | 0.015947 | 0.0 | 2.88 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.10 Other | | 0.05126 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1592025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592025 -306.54269 -306.54269 246.52426 302.64759 -14.331132 451.25631 -306.54269 0 1592100 -306.54522 -306.54522 -17.191163 -18.935384 -16.510012 -16.128094 -306.54522 0 1592200 -306.54527 -306.54527 0.41661825 4.0590518 1.9326863 -4.7418833 -306.54527 0 1592300 -306.54527 -306.54527 0.44255974 0.50853242 0.49258476 0.32656203 -306.54527 0 1592400 -306.54527 -306.54527 0.022648393 0.0091464399 0.018542533 0.040256207 -306.54527 0 1592500 -306.54527 -306.54527 -0.0064747944 0.0042885497 -0.025982173 0.0022692407 -306.54527 0 1592526 -306.54527 -306.54527 0.00021381801 -0.0014361095 0.0042358194 -0.0021582558 -306.54527 0 Loop time of 0.482516 on 1 procs for 501 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 = -306.54269414 -306.545271002 -306.545271002 Force two-norm initial, final = 0.662391 6.12421e-06 Force max component initial, final = 0.533261 5.00873e-06 Final line search alpha, max atom move = 1 5.00873e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39372 | 0.39372 | 0.39372 | 0.0 | 81.60 Neigh | 0.031752 | 0.031752 | 0.031752 | 0.0 | 6.58 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 3.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.04172 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1592526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592526 -306.5054 -306.5054 265.58205 339.97613 0.39851552 456.37149 -306.5054 0 1592600 -306.50783 -306.50783 6.5188345 5.1706456 6.9000431 7.4858149 -306.50783 0 1592700 -306.50787 -306.50787 -0.24543941 -0.9395738 0.17237399 0.03088157 -306.50787 0 1592800 -306.50787 -306.50787 0.0091443138 -0.16183643 0.023024586 0.16624479 -306.50787 0 1592900 -306.50787 -306.50787 -0.0086889431 0.31422212 -0.30858722 -0.031701729 -306.50787 0 1593000 -306.50787 -306.50787 0.13655303 0.16298701 0.11086089 0.1358112 -306.50787 0 1593100 -306.50787 -306.50787 -0.0021557545 -0.0023978214 -0.00040851541 -0.0036609266 -306.50787 0 1593200 -306.50787 -306.50787 0.0001395138 0.0015964156 -0.00089753418 -0.00028034005 -306.50787 0 1593300 -306.50787 -306.50787 9.8937693e-06 1.1458455e-05 1.0891942e-05 7.3309109e-06 -306.50787 0 1593400 -306.50787 -306.50787 -1.5311223e-07 -1.2176667e-07 -1.4051601e-07 -1.9705402e-07 -306.50787 0 1593500 -306.50787 -306.50787 -2.5777432e-08 -1.4454514e-08 -3.671125e-08 -2.6166532e-08 -306.50787 0 1593600 -306.50787 -306.50787 8.8682642e-09 -1.6778928e-08 5.8050443e-09 3.7578676e-08 -306.50787 0 1593660 -306.50787 -306.50787 1.3120474e-09 1.039212e-09 1.7674772e-09 1.129453e-09 -306.50787 0 Loop time of 1.09386 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.505398406 -306.507869072 -306.507869072 Force two-norm initial, final = 0.689699 4.68641e-12 Force max component initial, final = 0.539481 2.09074e-12 Final line search alpha, max atom move = 1 2.09074e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93076 | 0.93076 | 0.93076 | 0.0 | 85.09 Neigh | 0.032486 | 0.032486 | 0.032486 | 0.0 | 2.97 Comm | 0.031509 | 0.031509 | 0.031509 | 0.0 | 2.88 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.10 Other | | 0.09776 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1593660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593660 -306.47233 -306.47233 261.61904 329.87073 13.283076 441.70332 -306.47233 0 1593700 -306.47422 -306.47422 8.5612518 -0.53207727 15.008776 11.207057 -306.47422 0 1593800 -306.4744 -306.4744 9.9031739 18.36688 2.8082617 8.5343805 -306.4744 0 1593900 -306.47441 -306.47441 0.31530153 1.3002992 -0.62964304 0.27524845 -306.47441 0 1594000 -306.47441 -306.47441 0.15291451 0.094584638 0.018114129 0.34604478 -306.47441 0 1594100 -306.47441 -306.47441 -0.064333881 -0.069797603 -0.060024491 -0.063179549 -306.47441 0 1594200 -306.47441 -306.47441 -1.0978528e-06 0.00044688452 -0.0002999602 -0.00015021788 -306.47441 0 1594234 -306.47441 -306.47441 5.0419337e-06 1.2501404e-05 -2.9960979e-05 3.2585376e-05 -306.47441 0 Loop time of 0.579929 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.472329899 -306.4744085 -306.4744085 Force two-norm initial, final = 0.664909 7.47715e-08 Force max component initial, final = 0.52233 3.8534e-08 Final line search alpha, max atom move = 1 3.8534e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47804 | 0.47804 | 0.47804 | 0.0 | 82.43 Neigh | 0.033274 | 0.033274 | 0.033274 | 0.0 | 5.74 Comm | 0.017449 | 0.017449 | 0.017449 | 0.0 | 3.01 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.05049 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1594234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594234 -306.445 -306.445 236.65686 276.53424 21.713891 411.72245 -306.445 0 1594300 -306.44648 -306.44648 -2.782504 -4.5226162 -1.4133564 -2.4115394 -306.44648 0 1594400 -306.44654 -306.44654 0.11215692 1.3396495 0.36127356 -1.3644523 -306.44654 0 1594500 -306.44655 -306.44655 0.23432483 0.11804224 0.30592273 0.27900952 -306.44655 0 1594600 -306.44655 -306.44655 0.015229832 -0.05219815 -0.069088294 0.16697594 -306.44655 0 1594700 -306.44655 -306.44655 -0.0012317345 0.009216346 -0.015876142 0.0029645923 -306.44655 0 1594800 -306.44655 -306.44655 -0.00057931478 -0.0011252801 0.00044412613 -0.0010567904 -306.44655 0 1594900 -306.44655 -306.44655 -4.8913135e-06 8.5327236e-06 -2.2982982e-05 -2.2368203e-07 -306.44655 0 1595000 -306.44655 -306.44655 1.4606989e-08 -2.8375917e-07 -1.3707015e-07 4.6465029e-07 -306.44655 0 1595100 -306.44655 -306.44655 -1.3466879e-08 -3.8160054e-09 -1.6759446e-08 -1.9825186e-08 -306.44655 0 1595179 -306.44655 -306.44655 -3.1791821e-09 -5.1377231e-09 -3.2514023e-09 -1.1484209e-09 -306.44655 0 Loop time of 0.919356 on 1 procs for 945 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.444997712 -306.446545419 -306.446545419 Force two-norm initial, final = 0.595678 7.82852e-12 Force max component initial, final = 0.487058 6.07856e-12 Final line search alpha, max atom move = 1 6.07856e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78669 | 0.78669 | 0.78669 | 0.0 | 85.57 Neigh | 0.02256 | 0.02256 | 0.02256 | 0.0 | 2.45 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 2.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.10 Other | | 0.0832 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1595179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595179 -306.42428 -306.42428 188.53821 181.72836 24.320703 359.56558 -306.42428 0 1595200 -306.42498 -306.42498 -74.652992 -139.969 -45.706729 -38.283247 -306.42498 0 1595300 -306.42524 -306.42524 1.7888707 8.3716548 -3.0939461 0.088903372 -306.42524 0 1595400 -306.42524 -306.42524 0.092550686 0.093713113 0.089137774 0.094801172 -306.42524 0 1595500 -306.42524 -306.42524 -0.014098792 -0.014535157 -0.013349301 -0.014411918 -306.42524 0 1595600 -306.42524 -306.42524 -0.00022793386 -0.0003932726 -0.00011257288 -0.0001779561 -306.42524 0 1595700 -306.42524 -306.42524 -1.939435e-10 -1.181856e-10 6.1235407e-09 -6.5871856e-09 -306.42524 0 1595800 -306.42524 -306.42524 4.2895965e-09 1.523834e-08 -2.4248553e-08 2.1879003e-08 -306.42524 0 1595833 -306.42524 -306.42524 2.8748929e-08 2.4280087e-08 2.2667345e-08 3.9299357e-08 -306.42524 0 Loop time of 0.655838 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.424276415 -306.425240621 -306.425240621 Force two-norm initial, final = 0.482097 6.20479e-11 Force max component initial, final = 0.425509 4.65038e-11 Final line search alpha, max atom move = 1 4.65038e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54496 | 0.54496 | 0.54496 | 0.0 | 83.09 Neigh | 0.033184 | 0.033184 | 0.033184 | 0.0 | 5.06 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 2.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.10 Other | | 0.05751 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595833 -306.41005 -306.41005 113.99048 47.165695 22.242401 272.56334 -306.41005 0 1595900 -306.41045 -306.41045 -2.5918288 -8.0433341 -0.16917369 0.43702151 -306.41045 0 1596000 -306.41048 -306.41048 0.10596597 0.19594598 0.056316709 0.065635237 -306.41048 0 1596100 -306.41048 -306.41048 -0.058686818 -0.0007898743 -0.074018665 -0.10125192 -306.41048 0 1596200 -306.41048 -306.41048 -0.00024723357 -0.00013445013 -0.0032723605 0.0026651099 -306.41048 0 1596300 -306.41048 -306.41048 -0.00036209513 -0.00038867362 -0.00040622528 -0.00029138649 -306.41048 0 1596400 -306.41048 -306.41048 -6.5645571e-05 -0.00021861891 -2.9534513e-05 5.1216714e-05 -306.41048 0 1596500 -306.41048 -306.41048 -2.254641e-07 -5.318748e-06 -5.6700494e-07 5.2093607e-06 -306.41048 0 1596594 -306.41048 -306.41048 5.6480953e-09 1.9215859e-08 -2.0433201e-08 1.8161627e-08 -306.41048 0 Loop time of 0.731971 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.410046426 -306.410482791 -306.410482791 Force two-norm initial, final = 0.330244 1.24823e-10 Force max component initial, final = 0.322646 3.98471e-11 Final line search alpha, max atom move = 1 3.98471e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62791 | 0.62791 | 0.62791 | 0.0 | 85.78 Neigh | 0.016499 | 0.016499 | 0.016499 | 0.0 | 2.25 Comm | 0.020435 | 0.020435 | 0.020435 | 0.0 | 2.79 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.06629 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596594 -306.40147 -306.40147 25.909577 -103.4135 19.825244 161.31698 -306.40147 0 1596600 -306.40157 -306.40157 5.8834559 -14.059505 1.528931 30.180942 -306.40157 0 1596700 -306.40165 -306.40165 -1.2606847 -0.35914431 -2.7237626 -0.69914717 -306.40165 0 1596800 -306.40165 -306.40165 -2.1028054 -1.1050225 -4.0062823 -1.1971114 -306.40165 0 1596900 -306.40165 -306.40165 -0.8714218 -0.46438595 -0.96796375 -1.1819157 -306.40165 0 1597000 -306.40165 -306.40165 -0.49340101 -0.4303222 -0.5825759 -0.46730493 -306.40165 0 1597100 -306.40165 -306.40165 -0.0022778934 0.0063871082 -0.025640481 0.012419693 -306.40165 0 1597200 -306.40165 -306.40165 0.012713436 0.014177002 0.0040430634 0.019920242 -306.40165 0 1597300 -306.40165 -306.40165 -0.00012789186 -0.00012816963 -0.00013025978 -0.00012524616 -306.40165 0 1597400 -306.40165 -306.40165 8.0915683e-09 1.8810944e-07 -2.3977525e-08 -1.3985721e-07 -306.40165 0 1597474 -306.40165 -306.40165 1.2638708e-07 1.8892825e-07 1.1458848e-07 7.5644505e-08 -306.40165 0 Loop time of 0.880453 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.401469752 -306.401650331 -306.401650331 Force two-norm initial, final = 0.230584 2.77526e-10 Force max component initial, final = 0.190994 2.23741e-10 Final line search alpha, max atom move = 1 2.23741e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75985 | 0.75985 | 0.75985 | 0.0 | 86.30 Neigh | 0.013362 | 0.013362 | 0.013362 | 0.0 | 1.52 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 2.82 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.08131 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1597474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597474 -306.39798 -306.39798 -55.766547 -234.72909 20.782215 46.647231 -306.39798 0 1597500 -306.39829 -306.39829 2.5086341 4.7844993 0.62218369 2.1192192 -306.39829 0 1597600 -306.39829 -306.39829 0.94944282 1.0787247 1.2895674 0.48003639 -306.39829 0 1597700 -306.39829 -306.39829 1.0649806 0.26907758 2.2939594 0.63190486 -306.39829 0 1597800 -306.39829 -306.39829 0.58183709 0.50622567 0.35437882 0.88490678 -306.39829 0 1597900 -306.39829 -306.39829 -0.49964656 -0.57801846 -0.38079245 -0.54012876 -306.39829 0 1598000 -306.39829 -306.39829 -0.014217328 0.025673119 0.044504664 -0.11282977 -306.39829 0 1598100 -306.39829 -306.39829 -0.0035640741 -0.0038197938 -0.0089050863 0.0020326577 -306.39829 0 1598200 -306.39829 -306.39829 0.00011371411 0.00029845217 -0.00042544813 0.00046813829 -306.39829 0 1598300 -306.39829 -306.39829 -5.9105356e-07 5.8659696e-05 -4.0652662e-05 -1.9780195e-05 -306.39829 0 1598400 -306.39829 -306.39829 -8.8966512e-08 -1.4153168e-07 -4.9321019e-08 -7.6046836e-08 -306.39829 0 1598500 -306.39829 -306.39829 -3.620561e-09 -3.6303998e-08 5.8492602e-09 1.9593055e-08 -306.39829 0 1598507 -306.39829 -306.39829 6.7252051e-09 -1.0151373e-08 2.6687808e-08 3.6391805e-09 -306.39829 0 Loop time of 0.964765 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.397978679 -306.398290759 -306.398290759 Force two-norm initial, final = 0.291102 3.6023e-11 Force max component initial, final = 0.277925 3.15924e-11 Final line search alpha, max atom move = 1 3.15924e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84493 | 0.84493 | 0.84493 | 0.0 | 87.58 Neigh | 0.0047069 | 0.0047069 | 0.0047069 | 0.0 | 0.49 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 2.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.08745 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598507 -306.39969 -306.39969 -119.37289 -321.64755 26.013702 -62.484812 -306.39969 0 1598600 -306.40044 -306.40044 -4.3114594 -7.7809389 -0.91373832 -4.2397009 -306.40044 0 1598700 -306.40045 -306.40045 -0.52500395 -0.35669352 -1.0633784 -0.15493992 -306.40045 0 1598800 -306.40045 -306.40045 -0.041365709 0.27107208 0.49917823 -0.89434743 -306.40045 0 1598900 -306.40045 -306.40045 -0.091576074 -0.12425079 -0.083324131 -0.067153301 -306.40045 0 1599000 -306.40045 -306.40045 0.048231934 0.053739769 0.051685998 0.039270036 -306.40045 0 1599100 -306.40045 -306.40045 0.063596979 0.038804958 0.09360359 0.058382388 -306.40045 0 1599200 -306.40045 -306.40045 0.0015986656 0.0049536918 0.001186464 -0.0013441591 -306.40045 0 1599300 -306.40045 -306.40045 0.00088313098 0.00082405748 0.0010195713 0.0008057642 -306.40045 0 1599400 -306.40045 -306.40045 5.8908168e-09 3.6110947e-07 5.9398447e-07 -9.3742149e-07 -306.40045 0 1599500 -306.40045 -306.40045 1.9209121e-08 4.7440855e-08 1.5092621e-08 -4.9061136e-09 -306.40045 0 1599581 -306.40045 -306.40045 -7.2683718e-10 -3.0597721e-09 -1.2688881e-09 2.1481486e-09 -306.40045 0 Loop time of 1.04583 on 1 procs for 1074 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.399685776 -306.400450739 -306.400450739 Force two-norm initial, final = 0.399259 6.7232e-12 Force max component initial, final = 0.380801 3.62317e-12 Final line search alpha, max atom move = 1 3.62317e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90873 | 0.90873 | 0.90873 | 0.0 | 86.89 Neigh | 0.010342 | 0.010342 | 0.010342 | 0.0 | 0.99 Comm | 0.029158 | 0.029158 | 0.029158 | 0.0 | 2.79 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.11 Other | | 0.09619 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1599581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599581 -306.40712 -306.40712 -157.29383 -348.10157 34.063195 -157.8431 -306.40712 0 1599600 -306.40829 -306.40829 14.475421 14.708421 14.670834 14.047009 -306.40829 0 1599700 -306.40848 -306.40848 0.45223386 -0.56147774 1.6042447 0.31393463 -306.40848 0 1599800 -306.40849 -306.40849 0.43659026 0.18399431 0.70251482 0.42326164 -306.40849 0 1599900 -306.40849 -306.40849 0.68343269 0.9165317 0.56494156 0.5688248 -306.40849 0 1600000 -306.40849 -306.40849 -0.34734278 -0.47150582 -0.29026339 -0.28025915 -306.40849 0 1600100 -306.40849 -306.40849 -0.068529221 -0.038424427 -0.051114354 -0.11604888 -306.40849 0 1600200 -306.40849 -306.40849 -0.34159017 -0.22843594 -0.61404465 -0.18228993 -306.40849 0 1600300 -306.40849 -306.40849 -0.27564089 0.017881169 -0.51097684 -0.33382701 -306.40849 0 1600400 -306.40849 -306.40849 0.00029427383 -0.0012701245 -0.00142624 0.003579186 -306.40849 0 1600500 -306.40849 -306.40849 1.0006308e-05 -6.1038209e-05 -2.0331954e-05 0.00011138909 -306.40849 0 1600600 -306.40849 -306.40849 1.0853237e-06 -5.4837969e-06 4.8458895e-06 3.8938784e-06 -306.40849 0 1600653 -306.40849 -306.40849 -7.9035281e-06 -8.0742923e-06 -7.9872786e-06 -7.6490134e-06 -306.40849 0 Loop time of 1.09457 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.407119573 -306.40848915 -306.40848915 Force two-norm initial, final = 0.467245 1.646e-08 Force max component initial, final = 0.412028 9.55793e-09 Final line search alpha, max atom move = 1 9.55793e-09 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92493 | 0.92493 | 0.92493 | 0.0 | 84.50 Neigh | 0.037509 | 0.037509 | 0.037509 | 0.0 | 3.43 Comm | 0.032086 | 0.032086 | 0.032086 | 0.0 | 2.93 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.10 Other | | 0.09869 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1600653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600653 -306.42065 -306.42065 -165.20192 -310.08405 42.979638 -228.50134 -306.42065 0 1600700 -306.42241 -306.42241 -3.2935667 -9.1003686 -2.6778325 1.8975011 -306.42241 0 1600800 -306.42251 -306.42251 -1.2072056 1.2871371 -2.3853136 -2.5234401 -306.42251 0 1600900 -306.42252 -306.42252 -0.8003659 -0.089166097 -0.50096045 -1.8109712 -306.42252 0 1601000 -306.42252 -306.42252 -0.68172933 -1.0249615 -0.39693088 -0.62329562 -306.42252 0 1601100 -306.42252 -306.42252 -0.0028612294 -0.017878126 -0.10384774 0.11314218 -306.42252 0 1601200 -306.42252 -306.42252 2.5042214e-05 -5.2302206e-05 7.6752694e-06 0.00011975358 -306.42252 0 1601300 -306.42252 -306.42252 6.1714226e-06 1.9743564e-06 4.2112223e-06 1.2328689e-05 -306.42252 0 1601400 -306.42252 -306.42252 3.6581659e-09 -2.7797787e-08 8.8856185e-08 -5.00839e-08 -306.42252 0 1601500 -306.42252 -306.42252 1.4294396e-08 1.4526862e-08 1.4421815e-08 1.3934512e-08 -306.42252 0 1601554 -306.42252 -306.42252 6.0058173e-09 3.924238e-09 7.3058396e-09 6.7873742e-09 -306.42252 0 Loop time of 0.835856 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.420654196 -306.422519566 -306.422519566 Force two-norm initial, final = 0.474029 1.29351e-11 Force max component initial, final = 0.36691 8.63872e-12 Final line search alpha, max atom move = 1 8.63872e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7211 | 0.7211 | 0.7211 | 0.0 | 86.27 Neigh | 0.013925 | 0.013925 | 0.013925 | 0.0 | 1.67 Comm | 0.024245 | 0.024245 | 0.024245 | 0.0 | 2.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.07557 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1601554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601554 -306.43953 -306.43953 -141.76473 -218.54264 53.372959 -260.12451 -306.43953 0 1601600 -306.44124 -306.44124 -1.8495652 21.238762 1.2872095 -28.074667 -306.44124 0 1601700 -306.44146 -306.44146 -7.9585158 -8.3563033 -4.8174327 -10.701812 -306.44146 0 1601800 -306.44147 -306.44147 -0.35095145 -0.4955131 0.33981514 -0.89715638 -306.44147 0 1601900 -306.44147 -306.44147 -0.65583204 0.12215722 -1.0913706 -0.99828269 -306.44147 0 1602000 -306.44147 -306.44147 0.00051303396 -0.016261996 0.076373845 -0.058572747 -306.44147 0 1602064 -306.44147 -306.44147 0.0039511231 0.0052064173 0.0030321252 0.0036148268 -306.44147 0 Loop time of 0.49327 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.439534647 -306.441469909 -306.441469909 Force two-norm initial, final = 0.423291 1.05888e-05 Force max component initial, final = 0.307679 6.15722e-06 Final line search alpha, max atom move = 1 6.15722e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39769 | 0.39769 | 0.39769 | 0.0 | 80.62 Neigh | 0.038363 | 0.038363 | 0.038363 | 0.0 | 7.78 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 3.09 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.09 Other | | 0.04146 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1602064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602064 -306.46055 -306.46055 -89.288223 -99.676308 69.357987 -237.54635 -306.46055 0 1602100 -306.46176 -306.46176 -19.112687 -33.164564 29.218973 -53.392468 -306.46176 0 1602200 -306.46195 -306.46195 0.30040696 0.02675912 0.32916365 0.54529812 -306.46195 0 1602300 -306.46195 -306.46195 0.67464469 1.3896833 0.42345321 0.21079751 -306.46195 0 1602400 -306.46195 -306.46195 0.34343912 0.37402705 0.22892483 0.42736547 -306.46195 0 1602500 -306.46195 -306.46195 -0.25828796 -0.17771827 -0.32435092 -0.27279469 -306.46195 0 1602600 -306.46195 -306.46195 -0.0020613794 -0.015355617 0.00560297 0.003568509 -306.46195 0 1602700 -306.46195 -306.46195 0.00046165638 0.00049010209 0.00043109445 0.00046377261 -306.46195 0 1602800 -306.46195 -306.46195 3.5260403e-05 3.1257598e-05 3.2901266e-05 4.1622344e-05 -306.46195 0 1602900 -306.46195 -306.46195 9.464821e-09 9.1766466e-09 3.1075196e-09 1.6110297e-08 -306.46195 0 1602980 -306.46195 -306.46195 3.0067232e-08 5.1581506e-08 2.7307927e-08 1.1312262e-08 -306.46195 0 Loop time of 0.90433 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.460546132 -306.46195211 -306.46195211 Force two-norm initial, final = 0.330121 7.08876e-11 Force max component initial, final = 0.280871 6.09757e-11 Final line search alpha, max atom move = 1 6.09757e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76511 | 0.76511 | 0.76511 | 0.0 | 84.61 Neigh | 0.028851 | 0.028851 | 0.028851 | 0.0 | 3.19 Comm | 0.026688 | 0.026688 | 0.026688 | 0.0 | 2.95 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.10 Other | | 0.08257 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1602980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602980 -306.47798 -306.47798 -18.675737 13.93438 84.924075 -154.88567 -306.47798 0 1603000 -306.47842 -306.47842 -10.552195 -7.6117224 -6.7464091 -17.298453 -306.47842 0 1603100 -306.47853 -306.47853 -1.7723099 -1.0707032 -1.9539885 -2.2922379 -306.47853 0 1603200 -306.47853 -306.47853 -0.55491871 -0.1415007 -1.2487225 -0.27453289 -306.47853 0 1603300 -306.47853 -306.47853 -0.69095061 -0.65890881 -0.72089508 -0.69304794 -306.47853 0 1603400 -306.47853 -306.47853 -0.0054317664 -0.005254632 -0.0043417275 -0.0066989396 -306.47853 0 1603500 -306.47853 -306.47853 -0.00026915897 -0.0002243468 -0.00035104484 -0.00023208528 -306.47853 0 1603600 -306.47853 -306.47853 -3.5444445e-07 -2.2329075e-07 -7.3997519e-08 -7.6604508e-07 -306.47853 0 1603690 -306.47853 -306.47853 -9.358978e-09 -1.9172589e-08 -3.262744e-08 2.3723094e-08 -306.47853 0 Loop time of 0.654786 on 1 procs for 710 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.477982343 -306.478534739 -306.478534739 Force two-norm initial, final = 0.217772 5.96181e-11 Force max component initial, final = 0.183085 3.85563e-11 Final line search alpha, max atom move = 1 3.85563e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55002 | 0.55002 | 0.55002 | 0.0 | 84.00 Neigh | 0.027176 | 0.027176 | 0.027176 | 0.0 | 4.15 Comm | 0.020153 | 0.020153 | 0.020153 | 0.0 | 3.08 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.05669 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603690 -306.48572 -306.48572 52.53737 85.264334 96.105876 -23.758101 -306.48572 0 1603700 -306.48575 -306.48575 28.687766 38.69937 36.70966 10.654268 -306.48575 0 1603800 -306.48577 -306.48577 0.38208211 -0.061004211 -0.35022977 1.5574803 -306.48577 0 1603900 -306.48577 -306.48577 0.341673 0.48660411 0.35153268 0.18688221 -306.48577 0 1604000 -306.48577 -306.48577 -0.0033757677 0.0011686708 -0.0067586276 -0.0045373463 -306.48577 0 1604100 -306.48577 -306.48577 -0.00021461077 -0.00022500215 -0.00023839932 -0.00018043083 -306.48577 0 1604181 -306.48577 -306.48577 1.2958322e-07 6.5765343e-06 -3.9885139e-06 -2.1992707e-06 -306.48577 0 Loop time of 0.429766 on 1 procs for 491 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.485722 -306.485770575 -306.485770575 Force two-norm initial, final = 0.155324 1.11428e-08 Force max component initial, final = 0.11359 7.77277e-09 Final line search alpha, max atom move = 1 7.77277e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37232 | 0.37232 | 0.37232 | 0.0 | 86.63 Neigh | 0.007031 | 0.007031 | 0.007031 | 0.0 | 1.64 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 2.87 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.10 Other | | 0.03755 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604181 -306.48011 -306.48011 117.94656 118.40082 103.37795 132.06091 -306.48011 0 1604200 -306.48048 -306.48048 -5.7630559 2.4911842 -6.1278649 -13.652487 -306.48048 0 1604300 -306.48058 -306.48058 1.298226 0.58855876 1.9407205 1.3653989 -306.48058 0 1604400 -306.48058 -306.48058 -0.93543672 -1.4998544 -0.36528218 -0.94117362 -306.48058 0 1604500 -306.48058 -306.48058 -0.028236946 -0.65258108 0.90144444 -0.33357419 -306.48058 0 1604600 -306.48058 -306.48058 0.073124169 -0.650137 0.10321883 0.76629068 -306.48058 0 1604700 -306.48058 -306.48058 -0.028844275 -0.010706941 -0.0055988113 -0.070227071 -306.48058 0 1604800 -306.48058 -306.48058 -0.024530654 -0.0030258575 0.060850015 -0.13141612 -306.48058 0 1604900 -306.48058 -306.48058 -0.00020208104 -0.00058161898 -0.00035946035 0.0003348362 -306.48058 0 1604962 -306.48058 -306.48058 0.00016578477 0.00023247873 0.00032830498 -6.3429412e-05 -306.48058 0 Loop time of 0.682416 on 1 procs for 781 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480108008 -306.480580431 -306.480580431 Force two-norm initial, final = 0.250752 2.27378e-06 Force max component initial, final = 0.156094 4.79392e-07 Final line search alpha, max atom move = 1 4.79392e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58472 | 0.58472 | 0.58472 | 0.0 | 85.68 Neigh | 0.017617 | 0.017617 | 0.017617 | 0.0 | 2.58 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 2.83 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.10 Other | | 0.05993 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1604962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604962 -306.46203 -306.46203 170.44126 126.8029 106.9142 277.60668 -306.46203 0 1605000 -306.46373 -306.46373 -8.4168568 1.0693646 -25.012673 -1.3072618 -306.46373 0 1605100 -306.46385 -306.46385 -8.0714008 -5.9735931 -10.053917 -8.1866927 -306.46385 0 1605200 -306.46386 -306.46386 0.41335551 0.79317428 -0.020123574 0.46701583 -306.46386 0 1605300 -306.46386 -306.46386 0.46263723 0.66556422 0.4331848 0.28916267 -306.46386 0 1605400 -306.46386 -306.46386 0.25809736 0.23241 0.22684214 0.31503994 -306.46386 0 1605500 -306.46386 -306.46386 0.00010689804 -0.0017464056 0.00022989052 0.0018372092 -306.46386 0 1605600 -306.46386 -306.46386 -0.0002163611 -9.2620454e-05 -0.00064075966 8.4296812e-05 -306.46386 0 1605700 -306.46386 -306.46386 7.3055122e-08 7.1192164e-06 -1.0055657e-05 3.1556058e-06 -306.46386 0 1605800 -306.46386 -306.46386 -3.3568346e-08 -3.7407335e-08 -3.1971937e-08 -3.1325767e-08 -306.46386 0 1605829 -306.46386 -306.46386 -6.1622004e-09 -8.6667908e-09 -4.5251625e-09 -5.294648e-09 -306.46386 0 Loop time of 0.811221 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.462029383 -306.463858439 -306.463858439 Force two-norm initial, final = 0.402221 2.14141e-11 Force max component initial, final = 0.328199 1.02505e-11 Final line search alpha, max atom move = 1 1.02505e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6798 | 0.6798 | 0.6798 | 0.0 | 83.80 Neigh | 0.035798 | 0.035798 | 0.035798 | 0.0 | 4.41 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 3.01 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.07022 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605829 -306.43621 -306.43621 200.37538 117.17794 104.79356 379.15464 -306.43621 0 1605900 -306.43954 -306.43954 32.651668 49.019233 25.578421 23.35735 -306.43954 0 1606000 -306.43963 -306.43963 0.36995506 0.28608724 0.37260315 0.45117478 -306.43963 0 1606100 -306.43964 -306.43964 0.068994315 0.058923847 0.073530183 0.074528917 -306.43964 0 1606200 -306.43964 -306.43964 0.0051137015 0.0059837446 0.0039929487 0.0053644112 -306.43964 0 1606300 -306.43964 -306.43964 0.00017429114 0.00028861882 4.3752838e-05 0.00019050175 -306.43964 0 1606344 -306.43964 -306.43964 -2.823838e-06 -3.6624098e-06 -1.0419316e-06 -3.7671726e-06 -306.43964 0 Loop time of 0.475857 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.436207843 -306.439636368 -306.439636368 Force two-norm initial, final = 0.516111 7.07309e-09 Force max component initial, final = 0.448413 4.45482e-09 Final line search alpha, max atom move = 1 4.45482e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 83.52 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 4.83 Comm | 0.014317 | 0.014317 | 0.014317 | 0.0 | 3.01 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.10 Other | | 0.04058 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 55 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606344 -306.40826 -306.40826 204.70641 96.756605 95.410231 421.95239 -306.40826 0 1606400 -306.41244 -306.41244 -7.6906093 -9.0135999 -7.4097502 -6.6484777 -306.41244 0 1606500 -306.41272 -306.41272 0.20979905 0.3570532 1.25498 -0.98263607 -306.41272 0 1606600 -306.41273 -306.41273 -0.045897145 -1.3281008 0.79902725 0.39138208 -306.41273 0 1606700 -306.41273 -306.41273 0.82502353 0.54603779 1.2041533 0.7248795 -306.41273 0 1606800 -306.41273 -306.41273 0.24732237 0.26402155 0.38273706 0.0952085 -306.41273 0 1606880 -306.41273 -306.41273 -0.03334814 -0.029846905 -0.037598293 -0.032599222 -306.41273 0 Loop time of 0.504376 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.408262713 -306.412727319 -306.412727319 Force two-norm initial, final = 0.563881 6.879e-05 Force max component initial, final = 0.499244 4.45044e-05 Final line search alpha, max atom move = 1 4.45044e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40981 | 0.40981 | 0.40981 | 0.0 | 81.25 Neigh | 0.035593 | 0.035593 | 0.035593 | 0.0 | 7.06 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 3.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.10 Other | | 0.04204 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1606880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606880 -306.38213 -306.38213 190.09776 73.015513 81.147058 416.13071 -306.38213 0 1606900 -306.3862 -306.3862 15.045675 6.6708858 -81.575585 120.04172 -306.3862 0 1607000 -306.3868 -306.3868 -0.57537205 -3.6418415 1.3873969 0.52832839 -306.3868 0 1607100 -306.38681 -306.38681 -0.056715447 0.31826239 -0.15915531 -0.32925342 -306.38681 0 1607200 -306.38681 -306.38681 -0.78250109 -1.2322078 -0.065166791 -1.0501287 -306.38681 0 1607300 -306.38681 -306.38681 2.4611824e-05 3.6700179e-05 -0.00014026504 0.00017740033 -306.38681 0 1607400 -306.38681 -306.38681 3.0398948e-07 1.2113031e-06 1.1788774e-06 -1.4782121e-06 -306.38681 0 1607500 -306.38681 -306.38681 1.0036575e-08 -2.5122872e-09 -1.2631004e-10 3.2748322e-08 -306.38681 0 1607520 -306.38681 -306.38681 -6.3014931e-08 -5.1535696e-08 -5.6498653e-08 -8.1010443e-08 -306.38681 0 Loop time of 0.614796 on 1 procs for 640 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.382131697 -306.386807162 -306.386807162 Force two-norm initial, final = 0.554795 1.74555e-10 Force max component initial, final = 0.492575 9.58832e-11 Final line search alpha, max atom move = 1 9.58832e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51699 | 0.51699 | 0.51699 | 0.0 | 84.09 Neigh | 0.024413 | 0.024413 | 0.024413 | 0.0 | 3.97 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 2.98 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.10 Other | | 0.0543 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607520 -306.35962 -306.35962 167.20496 51.849728 64.197573 385.56758 -306.35962 0 1607600 -306.36386 -306.36386 -4.0005011 -2.9829595 -5.0769262 -3.9416175 -306.36386 0 1607700 -306.36392 -306.36392 -0.010274335 -0.2265544 0.1984998 -0.0027684048 -306.36392 0 1607800 -306.36392 -306.36392 0.3284177 0.46155924 -0.088597024 0.61229089 -306.36392 0 1607900 -306.36392 -306.36392 0.00025797199 -0.0093822095 -0.0030297522 0.013185878 -306.36392 0 1607928 -306.36392 -306.36392 0.02145376 0.026563785 0.011554057 0.026243437 -306.36392 0 Loop time of 0.436362 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.359618605 -306.36392422 -306.36392422 Force two-norm initial, final = 0.515642 4.64195e-05 Force max component initial, final = 0.456584 3.14708e-05 Final line search alpha, max atom move = 1 3.14708e-05 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34362 | 0.34362 | 0.34362 | 0.0 | 78.75 Neigh | 0.041427 | 0.041427 | 0.041427 | 0.0 | 9.49 Comm | 0.013753 | 0.013753 | 0.013753 | 0.0 | 3.15 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.09 Other | | 0.03707 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1607928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607928 -306.34124 -306.34124 148.96037 47.259228 45.226535 354.39534 -306.34124 0 1608000 -306.34491 -306.34491 9.5899549 19.793057 -2.8860475 11.862855 -306.34491 0 1608100 -306.34495 -306.34495 -2.0795949 -2.624758 -1.6933866 -1.9206401 -306.34495 0 1608200 -306.34495 -306.34495 0.036843396 0.086021544 0.044421938 -0.019913292 -306.34495 0 1608300 -306.34495 -306.34495 -0.026526402 -0.045280956 -0.013757344 -0.020540906 -306.34495 0 1608307 -306.34495 -306.34495 0.0014042124 0.0018830485 0.0023511071 -2.1518334e-05 -306.34495 0 Loop time of 0.390335 on 1 procs for 379 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.341237587 -306.34495173 -306.34495173 Force two-norm initial, final = 0.47501 8.59605e-06 Force max component initial, final = 0.419821 2.78602e-06 Final line search alpha, max atom move = 1 2.78602e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31961 | 0.31961 | 0.31961 | 0.0 | 81.88 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 6.07 Comm | 0.011999 | 0.011999 | 0.011999 | 0.0 | 3.07 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.10 Other | | 0.03456 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608307 -306.32682 -306.32682 146.39686 75.449996 25.673984 338.06661 -306.32682 0 1608400 -306.32991 -306.32991 2.3610824 6.9722862 -1.1748904 1.2858514 -306.32991 0 1608500 -306.32996 -306.32996 0.72893064 1.1745903 0.35327545 0.65892617 -306.32996 0 1608600 -306.32996 -306.32996 -0.001519038 -0.46414106 0.097426594 0.36215735 -306.32996 0 1608700 -306.32996 -306.32996 0.25257366 0.11742732 0.44137168 0.19892199 -306.32996 0 1608800 -306.32996 -306.32996 -0.00035577892 -0.0002149942 -0.0016697026 0.00081736003 -306.32996 0 1608900 -306.32996 -306.32996 0.00078852193 -0.0016610218 0.00071765353 0.0033089341 -306.32996 0 1609000 -306.32996 -306.32996 -2.2337531e-05 -2.7057468e-05 -1.8696035e-05 -2.1259091e-05 -306.32996 0 1609100 -306.32996 -306.32996 -7.661886e-08 -7.7936033e-08 -8.0489164e-08 -7.1431381e-08 -306.32996 0 1609200 -306.32996 -306.32996 6.7113632e-09 7.0084392e-09 6.8565859e-09 6.2690646e-09 -306.32996 0 1609269 -306.32996 -306.32996 7.2589795e-09 4.2464348e-09 1.3116331e-08 4.4141726e-09 -306.32996 0 Loop time of 0.96896 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.326818562 -306.329963296 -306.329963296 Force two-norm initial, final = 0.454672 2.37026e-11 Force max component initial, final = 0.400605 1.55479e-11 Final line search alpha, max atom move = 1 1.55479e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80931 | 0.80931 | 0.80931 | 0.0 | 83.52 Neigh | 0.042125 | 0.042125 | 0.042125 | 0.0 | 4.35 Comm | 0.028693 | 0.028693 | 0.028693 | 0.0 | 2.96 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.08768 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609269 -306.31595 -306.31595 150.74149 113.91673 6.4695555 331.83817 -306.31595 0 1609300 -306.31843 -306.31843 -26.599967 -8.5284374 -32.198181 -39.073283 -306.31843 0 1609400 -306.31855 -306.31855 7.1026217 5.5182816 8.3316356 7.4579481 -306.31855 0 1609500 -306.31855 -306.31855 0.0032912019 -0.1073225 0.039483685 0.077712423 -306.31855 0 1609594 -306.31855 -306.31855 0.012479165 -0.0062444073 0.031082084 0.012599819 -306.31855 0 Loop time of 0.324364 on 1 procs for 325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.315946501 -306.318550096 -306.318550096 Force two-norm initial, final = 0.450953 6.4148e-05 Force max component initial, final = 0.393342 3.6857e-05 Final line search alpha, max atom move = 1 3.6857e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26424 | 0.26424 | 0.26424 | 0.0 | 81.47 Neigh | 0.021616 | 0.021616 | 0.021616 | 0.0 | 6.66 Comm | 0.0098898 | 0.0098898 | 0.0098898 | 0.0 | 3.05 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.10 Other | | 0.02824 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1609594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609594 -306.30806 -306.30806 149.22894 139.15716 -11.515829 320.04547 -306.30806 0 1609600 -306.30946 -306.30946 65.300825 91.682162 -21.252035 125.47235 -306.30946 0 1609700 -306.31009 -306.31009 7.0712265 -8.2866426 22.189218 7.3111039 -306.31009 0 1609800 -306.3101 -306.3101 -0.13141248 -0.13981918 0.11668776 -0.37110603 -306.3101 0 1609900 -306.3101 -306.3101 0.068522479 0.036766276 -0.014998701 0.18379986 -306.3101 0 1610000 -306.3101 -306.3101 0.0042730791 -0.0040057325 -0.023242504 0.040067474 -306.3101 0 1610100 -306.3101 -306.3101 0.00052561589 0.00078947197 -0.00024604486 0.0010334206 -306.3101 0 1610130 -306.3101 -306.3101 -0.00015125937 -0.00016180565 -9.1831023e-05 -0.00020014143 -306.3101 0 Loop time of 0.506413 on 1 procs for 536 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.308059664 -306.310101486 -306.310101486 Force two-norm initial, final = 0.440777 6.38369e-07 Force max component initial, final = 0.379476 2.37304e-07 Final line search alpha, max atom move = 1 2.37304e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41999 | 0.41999 | 0.41999 | 0.0 | 82.93 Neigh | 0.026574 | 0.026574 | 0.026574 | 0.0 | 5.25 Comm | 0.015386 | 0.015386 | 0.015386 | 0.0 | 3.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.04381 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1610130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610130 -306.30253 -306.30253 140.16767 146.71142 -25.175645 298.96724 -306.30253 0 1610200 -306.30399 -306.30399 25.425031 25.374964 17.659639 33.240491 -306.30399 0 1610300 -306.30402 -306.30402 -3.1647516 -1.4133146 -3.3933416 -4.6875986 -306.30402 0 1610400 -306.30402 -306.30402 -0.98380674 -1.0174056 -0.48195215 -1.4520625 -306.30402 0 1610500 -306.30402 -306.30402 1.1771906 1.1246073 1.7332442 0.67372025 -306.30402 0 1610600 -306.30402 -306.30402 0.13343969 0.10747466 0.11657337 0.17627104 -306.30402 0 1610700 -306.30402 -306.30402 0.018612692 -0.021648675 0.020770042 0.056716708 -306.30402 0 1610800 -306.30402 -306.30402 0.02321049 0.020865393 0.027036778 0.021729299 -306.30402 0 1610900 -306.30402 -306.30402 0.00027015708 -0.0022095515 -0.0017203107 0.0047403335 -306.30402 0 1611000 -306.30402 -306.30402 8.6662503e-06 1.2476416e-05 1.1370562e-05 2.151773e-06 -306.30402 0 1611100 -306.30402 -306.30402 9.7774313e-08 4.3130598e-08 1.1184944e-07 1.383429e-07 -306.30402 0 1611128 -306.30402 -306.30402 -2.9495599e-08 -2.5505155e-08 -3.3670085e-08 -2.9311557e-08 -306.30402 0 Loop time of 0.894451 on 1 procs for 998 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302528831 -306.304023426 -306.304023426 Force two-norm initial, final = 0.41554 6.167e-11 Force max component initial, final = 0.354583 3.99497e-11 Final line search alpha, max atom move = 1 3.99497e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76691 | 0.76691 | 0.76691 | 0.0 | 85.74 Neigh | 0.023172 | 0.023172 | 0.023172 | 0.0 | 2.59 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 2.78 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.10 Other | | 0.07842 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611128 -306.29888 -306.29888 120.41857 134.36105 -32.273806 259.16847 -306.29888 0 1611200 -306.29981 -306.29981 -25.520163 -16.958141 -34.768528 -24.83382 -306.29981 0 1611300 -306.29985 -306.29985 -0.22072693 -0.20994486 -0.19594333 -0.2562926 -306.29985 0 1611400 -306.29985 -306.29985 0.093232116 0.21478924 0.19259476 -0.12768766 -306.29985 0 1611460 -306.29985 -306.29985 -0.004679126 -0.008215968 0.0090761125 -0.014897523 -306.29985 0 Loop time of 0.298884 on 1 procs for 332 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 = -306.298882348 -306.299853165 -306.299853165 Force two-norm initial, final = 0.361969 4.3354e-05 Force max component initial, final = 0.307459 1.76731e-05 Final line search alpha, max atom move = 1 1.76731e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2518 | 0.2518 | 0.2518 | 0.0 | 84.25 Neigh | 0.012524 | 0.012524 | 0.012524 | 0.0 | 4.19 Comm | 0.0084875 | 0.0084875 | 0.0084875 | 0.0 | 2.84 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.10 Other | | 0.02573 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 29 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 : 1611460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611460 -306.29676 -306.29676 93.031246 108.8647 -33.269732 203.49877 -306.29676 0 1611500 -306.29726 -306.29726 6.4700471 0.69742876 12.384434 6.328279 -306.29726 0 1611600 -306.29729 -306.29729 -0.095671284 -0.36794943 0.055429242 0.025506337 -306.29729 0 1611700 -306.29729 -306.29729 0.02550474 -0.1100788 0.14801066 0.03858236 -306.29729 0 1611800 -306.29729 -306.29729 0.0029704994 -0.005686866 0.016902368 -0.0023040043 -306.29729 0 1611900 -306.29729 -306.29729 0.00022654563 0.0022899644 -0.0038011318 0.0021908044 -306.29729 0 1611938 -306.29729 -306.29729 7.3298521e-05 0.00018107261 -0.0010893623 0.0011281853 -306.29729 0 Loop time of 0.431575 on 1 procs for 478 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296757145 -306.297285342 -306.297285342 Force two-norm initial, final = 0.285346 2.46468e-06 Force max component initial, final = 0.241468 1.33866e-06 Final line search alpha, max atom move = 1 1.33866e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3693 | 0.3693 | 0.3693 | 0.0 | 85.57 Neigh | 0.010436 | 0.010436 | 0.010436 | 0.0 | 2.42 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 2.95 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.11 Other | | 0.03854 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1611938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611938 -306.2958 -306.2958 65.781658 83.60725 -30.301557 144.03928 -306.2958 0 1612000 -306.29602 -306.29602 -2.4376686 2.4872303 -2.9006424 -6.8995937 -306.29602 0 1612100 -306.29603 -306.29603 -0.043998871 -0.013687051 0.14347496 -0.26178452 -306.29603 0 1612200 -306.29603 -306.29603 -0.012158673 0.024394306 0.04724865 -0.10811897 -306.29603 0 1612300 -306.29603 -306.29603 5.7744122e-08 9.5992534e-06 1.1565921e-05 -2.0991942e-05 -306.29603 0 1612400 -306.29603 -306.29603 6.30986e-07 5.9538374e-07 6.0426625e-07 6.9330799e-07 -306.29603 0 1612492 -306.29603 -306.29603 -2.1637823e-08 -1.8744015e-08 -3.094617e-08 -1.5223283e-08 -306.29603 0 Loop time of 0.494804 on 1 procs for 554 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.295804088 -306.296027935 -306.296027935 Force two-norm initial, final = 0.205338 5.26493e-11 Force max component initial, final = 0.170942 3.6734e-11 Final line search alpha, max atom move = 1 3.6734e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41938 | 0.41938 | 0.41938 | 0.0 | 84.76 Neigh | 0.01568 | 0.01568 | 0.01568 | 0.0 | 3.17 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 3.05 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.10 Other | | 0.04403 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1612492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612492 -306.29549 -306.29549 36.09418 54.746801 -25.849966 79.385706 -306.29549 0 1612500 -306.29552 -306.29552 3.4561517 3.4119882 0.16464218 6.7918246 -306.29552 0 1612600 -306.29554 -306.29554 0.73022121 -0.15135432 0.69044377 1.6515742 -306.29554 0 1612700 -306.29554 -306.29554 0.31261319 0.57839895 0.028484459 0.33095617 -306.29554 0 1612800 -306.29554 -306.29554 0.10875742 0.090311817 0.010636163 0.22532428 -306.29554 0 1612900 -306.29554 -306.29554 0.0018765635 0.023007545 -0.0020215925 -0.015356262 -306.29554 0 1613000 -306.29554 -306.29554 3.3370728e-05 0.0002342129 -9.4457032e-05 -3.964368e-05 -306.29554 0 1613100 -306.29554 -306.29554 2.6445321e-07 -8.205459e-07 1.9258682e-07 1.4213187e-06 -306.29554 0 1613200 -306.29554 -306.29554 5.4652432e-08 4.9336979e-08 4.4861518e-08 6.9758798e-08 -306.29554 0 1613208 -306.29554 -306.29554 -2.0454114e-07 -5.4470961e-07 -1.013407e-07 3.2426902e-08 -306.29554 0 Loop time of 0.660973 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 = -306.295492445 -306.295543718 -306.295543718 Force two-norm initial, final = 0.119682 6.61153e-10 Force max component initial, final = 0.0942234 6.46518e-10 Final line search alpha, max atom move = 1 6.46518e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 86.10 Neigh | 0.011359 | 0.011359 | 0.011359 | 0.0 | 1.72 Comm | 0.019371 | 0.019371 | 0.019371 | 0.0 | 2.93 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.11 Other | | 0.06025 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1613208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613208 -306.29556 -306.29556 4.0552914 23.224376 -19.566129 8.5076267 -306.29556 0 1613300 -306.29557 -306.29557 0.017765339 0.14957069 -0.15165281 0.055378133 -306.29557 0 1613400 -306.29557 -306.29557 0.015376996 0.030860473 0.0075623374 0.007708177 -306.29557 0 1613500 -306.29557 -306.29557 0.0011586098 0.0020816284 -0.00054548723 0.0019396881 -306.29557 0 1613600 -306.29557 -306.29557 4.4188825e-07 4.0377865e-05 -1.8633736e-05 -2.0418464e-05 -306.29557 0 1613700 -306.29557 -306.29557 -4.994513e-08 -4.4134394e-08 -6.4854795e-08 -4.0846202e-08 -306.29557 0 1613800 -306.29557 -306.29557 -1.7027e-08 -2.3804893e-08 -1.5516551e-09 -2.5724452e-08 -306.29557 0 1613851 -306.29557 -306.29557 -2.1256659e-09 -1.9549142e-09 -2.3192867e-09 -2.1027969e-09 -306.29557 0 Loop time of 0.536021 on 1 procs for 643 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 = -306.295557781 -306.295573983 -306.295573983 Force two-norm initial, final = 0.0402801 5.21562e-12 Force max component initial, final = 0.0275668 2.75305e-12 Final line search alpha, max atom move = 1 2.75305e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47092 | 0.47092 | 0.47092 | 0.0 | 87.85 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.20 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 2.78 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.10 Other | | 0.04847 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613851 -306.29629 -306.29629 -33.461527 -14.557941 -14.567836 -71.258805 -306.29629 0 1613900 -306.29643 -306.29643 -0.94792444 -0.70568111 -0.63815473 -1.4999375 -306.29643 0 1614000 -306.29644 -306.29644 0.02588937 -0.051944789 -0.29162521 0.42123811 -306.29644 0 1614100 -306.29644 -306.29644 0.7730202 1.1195911 0.50748389 0.69198557 -306.29644 0 1614200 -306.29644 -306.29644 -0.38571616 -0.28740349 -0.53639118 -0.33335381 -306.29644 0 1614300 -306.29644 -306.29644 0.10115552 -0.041122721 0.22559572 0.11899356 -306.29644 0 1614400 -306.29644 -306.29644 0.0076685222 -0.018973796 0.036518795 0.0054605682 -306.29644 0 1614500 -306.29644 -306.29644 0.056374395 0.06874251 0.042951477 0.057429197 -306.29644 0 1614600 -306.29644 -306.29644 -0.0018667387 3.3340318e-05 -0.0030458552 -0.0025877013 -306.29644 0 1614646 -306.29644 -306.29644 0.00047855447 0.00027882896 0.00030511005 0.0008517244 -306.29644 0 Loop time of 0.693688 on 1 procs for 795 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296294273 -306.296436318 -306.296436318 Force two-norm initial, final = 0.0967622 1.20281e-06 Force max component initial, final = 0.0845825 1.01097e-06 Final line search alpha, max atom move = 1 1.01097e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59551 | 0.59551 | 0.59551 | 0.0 | 85.85 Neigh | 0.015954 | 0.015954 | 0.015954 | 0.0 | 2.30 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 2.86 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.11 Other | | 0.06148 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614646 -306.29822 -306.29822 -76.830636 -59.191603 -11.081223 -160.21908 -306.29822 0 1614700 -306.29866 -306.29866 -2.8949697 3.8298691 -10.200302 -2.3144766 -306.29866 0 1614800 -306.29869 -306.29869 -0.04902118 0.19617821 -1.2192796 0.87603782 -306.29869 0 1614900 -306.29869 -306.29869 0.19769652 0.2659762 0.22941347 0.097699894 -306.29869 0 1615000 -306.29869 -306.29869 -0.026093238 0.054510455 -0.051355768 -0.081434403 -306.29869 0 1615100 -306.29869 -306.29869 -0.033739642 -0.018132601 -0.046472019 -0.036614306 -306.29869 0 1615200 -306.29869 -306.29869 7.6848484e-05 -0.00014957051 0.00023641635 0.00014369962 -306.29869 0 1615300 -306.29869 -306.29869 7.5800929e-07 -1.9391759e-06 1.3189821e-05 -8.976617e-06 -306.29869 0 1615308 -306.29869 -306.29869 1.7299205e-05 1.6936949e-05 1.0029613e-05 2.4931052e-05 -306.29869 0 Loop time of 0.909613 on 1 procs for 662 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 = -306.298215697 -306.298690174 -306.298690174 Force two-norm initial, final = 0.214062 3.96537e-08 Force max component initial, final = 0.190163 2.95906e-08 Final line search alpha, max atom move = 1 2.95906e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7752 | 0.7752 | 0.7752 | 0.0 | 85.22 Neigh | 0.010648 | 0.010648 | 0.010648 | 0.0 | 1.17 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 3.31 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.08 Other | | 0.09281 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615308 -306.30179 -306.30179 -123.53699 -105.85497 -10.475778 -254.28021 -306.30179 0 1615400 -306.30281 -306.30281 15.222192 28.078633 14.05944 3.5285021 -306.30281 0 1615500 -306.30283 -306.30283 2.5174043 4.5099352 2.0790286 0.96324904 -306.30283 0 1615600 -306.30284 -306.30284 1.2550152 1.1376335 1.7407034 0.88670869 -306.30284 0 1615700 -306.30284 -306.30284 -0.064823779 0.05797952 -0.20148464 -0.050966216 -306.30284 0 1615800 -306.30284 -306.30284 0.18211062 0.21236608 0.10232701 0.23163877 -306.30284 0 1615900 -306.30284 -306.30284 0.00011088896 -0.00047588866 -0.00018343073 0.00099198627 -306.30284 0 1616000 -306.30284 -306.30284 0.00031472166 -0.00041019607 0.0011123797 0.00024198138 -306.30284 0 1616100 -306.30284 -306.30284 2.729797e-08 4.7207299e-07 8.324332e-07 -1.2226123e-06 -306.30284 0 1616104 -306.30284 -306.30284 8.5319295e-07 8.7957616e-07 8.1806122e-07 8.6194147e-07 -306.30284 0 Loop time of 0.947153 on 1 procs for 796 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 = -306.301792568 -306.302843281 -306.302843281 Force two-norm initial, final = 0.340754 1.80021e-09 Force max component initial, final = 0.301758 1.04364e-09 Final line search alpha, max atom move = 1 1.04364e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83967 | 0.83967 | 0.83967 | 0.0 | 88.65 Neigh | 0.014468 | 0.014468 | 0.014468 | 0.0 | 1.53 Comm | 0.022137 | 0.022137 | 0.022137 | 0.0 | 2.34 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.09 Other | | 0.06985 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616104 -306.30799 -306.30799 -165.42995 -140.36845 -13.25074 -342.67067 -306.30799 0 1616200 -306.3098 -306.3098 -2.9484616 -6.0025996 1.1608947 -4.00368 -306.3098 0 1616300 -306.30984 -306.30984 0.10387973 0.88878049 -0.58344732 0.0063060301 -306.30984 0 1616400 -306.30984 -306.30984 0.024072371 -0.24775831 0.27871757 0.041257849 -306.30984 0 1616500 -306.30984 -306.30984 0.090046368 0.21822744 0.44580839 -0.39389673 -306.30984 0 1616600 -306.30984 -306.30984 0.1591951 0.19592525 0.1289828 0.15267725 -306.30984 0 1616700 -306.30984 -306.30984 0.015854768 0.017924446 0.013490969 0.016148888 -306.30984 0 1616800 -306.30984 -306.30984 0.004022657 0.0032982343 0.0048615669 0.0039081697 -306.30984 0 1616808 -306.30984 -306.30984 6.3157207e-05 -0.0019066317 -0.00043282691 0.0025289302 -306.30984 0 Loop time of 0.938812 on 1 procs for 704 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 = -306.307993345 -306.309836553 -306.309836553 Force two-norm initial, final = 0.456567 3.97334e-06 Force max component initial, final = 0.406555 3.00051e-06 Final line search alpha, max atom move = 1 3.00051e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81684 | 0.81684 | 0.81684 | 0.0 | 87.01 Neigh | 0.018907 | 0.018907 | 0.018907 | 0.0 | 2.01 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 2.22 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.08 Other | | 0.08132 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616808 -306.31845 -306.31845 -199.82381 -156.17288 -20.875888 -422.42267 -306.31845 0 1616900 -306.32123 -306.32123 7.3955126 -17.74275 28.420527 11.50876 -306.32123 0 1617000 -306.32127 -306.32127 0.59365615 1.5076464 0.26152911 0.011792974 -306.32127 0 1617100 -306.32127 -306.32127 0.38265201 0.83611014 1.1261124 -0.81426653 -306.32127 0 1617200 -306.32127 -306.32127 -0.010521078 -0.062184071 -0.029841281 0.060462117 -306.32127 0 1617300 -306.32127 -306.32127 -0.016350456 -0.015293009 -0.01435406 -0.019404298 -306.32127 0 1617400 -306.32127 -306.32127 -0.020876874 -0.016469515 -0.026595852 -0.019565256 -306.32127 0 1617500 -306.32127 -306.32127 -0.0040162666 -0.005317095 -0.003028384 -0.0037033208 -306.32127 0 1617600 -306.32127 -306.32127 -3.2385692e-05 2.6592723e-05 -1.0601381e-05 -0.00011314842 -306.32127 0 1617700 -306.32127 -306.32127 -7.9473199e-10 -9.9104468e-07 4.1972285e-08 9.466882e-07 -306.32127 0 1617800 -306.32127 -306.32127 -1.0820001e-08 -1.2929703e-08 -8.3179406e-09 -1.1212358e-08 -306.32127 0 1617900 -306.32127 -306.32127 -6.6188196e-09 -9.6952237e-09 -1.3825694e-09 -8.7786656e-09 -306.32127 0 1617903 -306.32127 -306.32127 1.9972167e-09 1.9147728e-09 1.9966155e-09 2.080262e-09 -306.32127 0 Loop time of 1.42206 on 1 procs for 1095 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 = -306.318450658 -306.32126759 -306.32126759 Force two-norm initial, final = 0.555465 4.85279e-12 Force max component initial, final = 0.501015 2.46745e-12 Final line search alpha, max atom move = 1 2.46745e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 82.14 Neigh | 0.082196 | 0.082196 | 0.082196 | 0.0 | 5.78 Comm | 0.072199 | 0.072199 | 0.072199 | 0.0 | 5.08 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.07 Other | | 0.09842 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 123 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 : 1617903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617903 -306.33541 -306.33541 -228.07717 -151.2483 -34.705557 -498.27764 -306.33541 0 1618000 -306.33933 -306.33933 0.28086324 0.43698124 -1.1232451 1.5288536 -306.33933 0 1618100 -306.33938 -306.33938 0.15920027 -0.822522 1.4654055 -0.16528274 -306.33938 0 1618200 -306.33938 -306.33938 0.073559449 0.56500074 -0.42940315 0.085080752 -306.33938 0 1618300 -306.33938 -306.33938 -0.21522943 -0.21101188 -0.22981304 -0.20486337 -306.33938 0 1618378 -306.33938 -306.33938 0.0010336799 0.001242431 0.0041473658 -0.002288757 -306.33938 0 Loop time of 0.829077 on 1 procs for 475 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.335413766 -306.339376626 -306.339376626 Force two-norm initial, final = 0.643468 6.04106e-06 Force max component initial, final = 0.590751 4.91405e-06 Final line search alpha, max atom move = 1 4.91405e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69236 | 0.69236 | 0.69236 | 0.0 | 83.51 Neigh | 0.046251 | 0.046251 | 0.046251 | 0.0 | 5.58 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 2.57 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.07 Other | | 0.06851 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1618378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618378 -306.3615 -306.3615 -252.00338 -130.59013 -53.929174 -571.49083 -306.3615 0 1618400 -306.3659 -306.3659 5.5905375 -15.905761 23.420671 9.2567025 -306.3659 0 1618500 -306.36671 -306.36671 14.580953 9.7990761 16.117103 17.826681 -306.36671 0 1618600 -306.36672 -306.36672 -1.2762646 -0.63522114 1.999539 -5.1931115 -306.36672 0 1618700 -306.36672 -306.36672 0.0036281048 0.007266752 0.0047364704 -0.0011189079 -306.36672 0 1618800 -306.36672 -306.36672 -0.0070353691 -0.0077141768 -0.0064330368 -0.0069588938 -306.36672 0 1618900 -306.36672 -306.36672 -1.5035466e-05 -8.9582472e-06 -6.0910646e-05 2.4762494e-05 -306.36672 0 1618924 -306.36672 -306.36672 -6.40326e-05 -0.00031721268 0.00010017616 2.4938725e-05 -306.36672 0 Loop time of 0.816538 on 1 procs for 546 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.361497856 -306.366722347 -306.366722347 Force two-norm initial, final = 0.726171 4.015e-07 Force max component initial, final = 0.677245 3.75726e-07 Final line search alpha, max atom move = 1 3.75726e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62869 | 0.62869 | 0.62869 | 0.0 | 76.99 Neigh | 0.074193 | 0.074193 | 0.074193 | 0.0 | 9.09 Comm | 0.0286 | 0.0286 | 0.0286 | 0.0 | 3.50 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.07 Other | | 0.08438 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1618924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618924 -306.39886 -306.39886 -274.6273 -112.71348 -75.046307 -636.12212 -306.39886 0 1619000 -306.40515 -306.40515 -151.78602 -150.52156 -185.35135 -119.48516 -306.40515 0 1619100 -306.40525 -306.40525 0.26099363 0.68893781 -0.20606542 0.30010852 -306.40525 0 1619200 -306.40525 -306.40525 0.99242165 1.000622 0.63538544 1.3412575 -306.40525 0 1619300 -306.40525 -306.40525 -0.039773718 -0.090106833 0.0024691296 -0.031683451 -306.40525 0 1619400 -306.40525 -306.40525 0.43186854 0.41300527 0.49010005 0.39250029 -306.40525 0 1619500 -306.40525 -306.40525 -0.00020332905 -0.00038213763 -0.00028470269 5.6853162e-05 -306.40525 0 1619595 -306.40525 -306.40525 -9.8650555e-07 -1.1355988e-05 -1.1870716e-05 2.0267187e-05 -306.40525 0 Loop time of 0.896411 on 1 procs for 671 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 = -306.398858744 -306.405248497 -306.405248497 Force two-norm initial, final = 0.802101 7.07442e-08 Force max component initial, final = 0.753458 2.40104e-08 Final line search alpha, max atom move = 1 2.40104e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75213 | 0.75213 | 0.75213 | 0.0 | 83.90 Neigh | 0.031247 | 0.031247 | 0.031247 | 0.0 | 3.49 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 2.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.09336 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1619595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619595 -306.44767 -306.44767 -290.35669 -107.12592 -91.676105 -672.26806 -306.44767 0 1619600 -306.4514 -306.4514 16.602804 -253.85492 -362.95322 666.61656 -306.4514 0 1619700 -306.45458 -306.45458 5.3791094 32.085438 -17.813347 1.8652369 -306.45458 0 1619800 -306.45467 -306.45467 0.84265921 1.0957243 1.0574731 0.37478021 -306.45467 0 1619900 -306.45467 -306.45467 -0.11141055 -0.10042535 -0.1816142 -0.052192096 -306.45467 0 1620000 -306.45467 -306.45467 0.037663141 0.20614891 0.18952734 -0.28268682 -306.45467 0 1620100 -306.45467 -306.45467 0.0013316253 -0.0038365592 0.0019848144 0.0058466208 -306.45467 0 1620200 -306.45467 -306.45467 -2.3734713e-06 3.6213251e-06 -3.4672021e-06 -7.2745368e-06 -306.45467 0 1620300 -306.45467 -306.45467 3.3256172e-07 4.0604124e-07 1.5973921e-07 4.3190471e-07 -306.45467 0 1620399 -306.45467 -306.45467 5.2067017e-08 -1.003553e-08 1.2216642e-07 4.4070155e-08 -306.45467 0 Loop time of 1.41206 on 1 procs for 804 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 = -306.447670058 -306.454672382 -306.454672382 Force two-norm initial, final = 0.847238 1.55532e-10 Force max component initial, final = 0.79585 1.4453e-10 Final line search alpha, max atom move = 1 1.4453e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 84.10 Neigh | 0.038012 | 0.038012 | 0.038012 | 0.0 | 2.69 Comm | 0.034977 | 0.034977 | 0.034977 | 0.0 | 2.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.1506 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1620399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620399 -306.50488 -306.50488 -289.94784 -101.02308 -103.65895 -665.16149 -306.50488 0 1620400 -306.50509 -306.50509 165.82443 278.35579 275.90697 -56.789456 -306.50509 0 1620500 -306.51154 -306.51154 -8.9011927 -23.238493 1.3977353 -4.8628207 -306.51154 0 1620600 -306.51158 -306.51158 -1.1366931 -1.5753911 -0.83513995 -0.99954833 -306.51158 0 1620700 -306.51158 -306.51158 -1.2034524 -0.70456327 -1.4040167 -1.5017773 -306.51158 0 1620800 -306.51158 -306.51158 0.026720942 0.083786181 0.1085688 -0.11219215 -306.51158 0 1620900 -306.51158 -306.51158 0.13239869 0.12980817 0.11464204 0.15274586 -306.51158 0 1621000 -306.51158 -306.51158 0.00040423181 0.0066775356 0.0015721875 -0.0070370277 -306.51158 0 1621100 -306.51158 -306.51158 -0.00044406932 -0.0004408892 -0.00041419728 -0.00047712148 -306.51158 0 1621188 -306.51158 -306.51158 -1.6644675e-09 -3.9369155e-09 5.0977971e-09 -6.154284e-09 -306.51158 0 Loop time of 0.822605 on 1 procs for 789 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 = -306.50487983 -306.511577496 -306.511577496 Force two-norm initial, final = 0.839937 2.08729e-10 Force max component initial, final = 0.787027 4.97716e-11 Final line search alpha, max atom move = 1 4.97716e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69627 | 0.69627 | 0.69627 | 0.0 | 84.64 Neigh | 0.030584 | 0.030584 | 0.030584 | 0.0 | 3.72 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 2.59 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.08 Other | | 0.07365 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1621188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621188 -306.56425 -306.56425 -273.87349 -96.63631 -114.26037 -610.72381 -306.56425 0 1621200 -306.56861 -306.56861 139.69797 80.857453 107.33747 230.899 -306.56861 0 1621300 -306.56969 -306.56969 -0.504309 -0.8296177 -0.4848162 -0.19849311 -306.56969 0 1621400 -306.5697 -306.5697 0.12076096 -0.61415943 0.81976291 0.15667941 -306.5697 0 1621500 -306.5697 -306.5697 -0.11106635 -0.05154341 -0.1173763 -0.16427933 -306.5697 0 1621600 -306.5697 -306.5697 -0.030509405 -0.049289237 -0.070958662 0.028719684 -306.5697 0 1621700 -306.5697 -306.5697 0.01199206 0.0097768156 0.011711645 0.01448772 -306.5697 0 1621800 -306.5697 -306.5697 -7.9519193e-05 0.0017938065 -0.0013054951 -0.00072686896 -306.5697 0 1621900 -306.5697 -306.5697 -2.6226894e-06 7.3669305e-05 -6.9778885e-05 -1.1758488e-05 -306.5697 0 1622000 -306.5697 -306.5697 1.6949222e-08 9.4918706e-08 2.1134393e-07 -2.5541497e-07 -306.5697 0 1622100 -306.5697 -306.5697 -7.4491055e-10 1.5911635e-10 2.2668155e-10 -2.6205296e-09 -306.5697 0 1622148 -306.5697 -306.5697 -1.8577688e-09 -2.3587064e-09 -2.0227929e-09 -1.1918072e-09 -306.5697 0 Loop time of 1.18238 on 1 procs for 960 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 = -306.564250427 -306.569703567 -306.569703567 Force two-norm initial, final = 0.775553 4.34676e-12 Force max component initial, final = 0.722272 2.78793e-12 Final line search alpha, max atom move = 1 2.78793e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 84.73 Neigh | 0.029324 | 0.029324 | 0.029324 | 0.0 | 2.48 Comm | 0.035935 | 0.035935 | 0.035935 | 0.0 | 3.04 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.07 Other | | 0.1142 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1622148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622148 -306.61746 -306.61746 -241.59002 -96.74132 -121.75549 -506.27326 -306.61746 0 1622200 -306.62089 -306.62089 -13.383322 -14.982829 -21.41353 -3.7536076 -306.62089 0 1622300 -306.62103 -306.62103 -0.87279429 -0.56061544 -1.1678107 -0.88995675 -306.62103 0 1622400 -306.62103 -306.62103 0.0081902519 0.013483975 -0.012828013 0.023914793 -306.62103 0 1622500 -306.62103 -306.62103 0.00011777921 -0.001585095 -0.0013354394 0.003273872 -306.62103 0 1622600 -306.62103 -306.62103 0.00026592126 0.00024209956 0.00021409886 0.00034156535 -306.62103 0 1622700 -306.62103 -306.62103 -9.8516053e-08 3.855283e-06 -1.6933956e-06 -2.4574355e-06 -306.62103 0 1622758 -306.62103 -306.62103 3.5481235e-07 1.4982613e-06 5.7110176e-07 -1.004926e-06 -306.62103 0 Loop time of 0.882083 on 1 procs for 610 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 = -306.617464661 -306.621034273 -306.621034273 Force two-norm initial, final = 0.651968 2.24274e-09 Force max component initial, final = 0.598498 1.77036e-09 Final line search alpha, max atom move = 1 1.77036e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6884 | 0.6884 | 0.6884 | 0.0 | 78.04 Neigh | 0.081916 | 0.081916 | 0.081916 | 0.0 | 9.29 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 2.15 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.06 Other | | 0.09212 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 124 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 : 1622758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622758 -306.6562 -306.6562 -192.94522 -99.00135 -122.83834 -356.99596 -306.6562 0 1622800 -306.65774 -306.65774 -39.292957 -35.146894 -8.9647704 -73.767206 -306.65774 0 1622900 -306.65786 -306.65786 -4.2868665 -2.416521 -6.2004724 -4.2436061 -306.65786 0 1623000 -306.65786 -306.65786 -0.31957333 -0.39940945 -1.0065433 0.44723274 -306.65786 0 1623100 -306.65786 -306.65786 -0.22132501 -0.66950428 0.24611317 -0.24058393 -306.65786 0 1623200 -306.65786 -306.65786 0.0010424874 -0.0016011826 -0.00075937002 0.0054880149 -306.65786 0 1623300 -306.65786 -306.65786 0.00016521418 0.0001617623 0.00014610198 0.00018777825 -306.65786 0 1623400 -306.65786 -306.65786 1.0199153e-05 2.577656e-05 4.9854133e-06 -1.6451508e-07 -306.65786 0 1623500 -306.65786 -306.65786 -1.0801291e-06 -5.9418129e-07 -1.8048735e-06 -8.4133233e-07 -306.65786 0 1623600 -306.65786 -306.65786 -2.9620948e-08 -1.7089369e-08 -4.0796686e-08 -3.0976789e-08 -306.65786 0 1623630 -306.65786 -306.65786 1.8433387e-08 8.4446364e-09 2.4176008e-08 2.2679516e-08 -306.65786 0 Loop time of 0.938726 on 1 procs for 872 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 = -306.656201936 -306.65786396 -306.65786396 Force two-norm initial, final = 0.478021 4.11745e-11 Force max component initial, final = 0.421888 2.85634e-11 Final line search alpha, max atom move = 1 2.85634e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79123 | 0.79123 | 0.79123 | 0.0 | 84.29 Neigh | 0.040356 | 0.040356 | 0.040356 | 0.0 | 4.30 Comm | 0.022742 | 0.022742 | 0.022742 | 0.0 | 2.42 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.08 Other | | 0.08344 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 72 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623630 -306.67479 -306.67479 -131.05635 -97.005801 -116.90984 -179.25339 -306.67479 0 1623700 -306.67517 -306.67517 -0.37621083 -1.7055866 -5.8991919 6.4761461 -306.67517 0 1623800 -306.67518 -306.67518 -1.0630101 -1.513579 -1.4081031 -0.2673481 -306.67518 0 1623900 -306.67518 -306.67518 -1.0230629 -1.4923444 -0.30828445 -1.2685597 -306.67518 0 1624000 -306.67518 -306.67518 -0.15267573 0.29497273 -0.38581188 -0.36718804 -306.67518 0 1624100 -306.67518 -306.67518 0.45153479 0.83350075 0.1188016 0.40230202 -306.67518 0 1624200 -306.67518 -306.67518 0.0096730529 0.0046987085 0.014249513 0.010070937 -306.67518 0 1624300 -306.67518 -306.67518 0.0012764651 0.0029873772 0.0019844254 -0.0011424073 -306.67518 0 1624400 -306.67518 -306.67518 3.087244e-06 3.0664449e-06 2.2064631e-06 3.9888242e-06 -306.67518 0 1624500 -306.67518 -306.67518 -1.0019154e-08 -1.479454e-08 -1.6368969e-08 1.106047e-09 -306.67518 0 1624600 -306.67518 -306.67518 -5.6853146e-09 -7.3952259e-09 -3.4725171e-09 -6.1882008e-09 -306.67518 0 1624643 -306.67518 -306.67518 -8.5069316e-09 -1.2696822e-08 -1.0103248e-08 -2.7207248e-09 -306.67518 0 Loop time of 1.44754 on 1 procs for 1013 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 = -306.674793739 -306.675177621 -306.675177621 Force two-norm initial, final = 0.283843 1.97303e-11 Force max component initial, final = 0.211784 1.49986e-11 Final line search alpha, max atom move = 1 1.49986e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2406 | 1.2406 | 1.2406 | 0.0 | 85.71 Neigh | 0.025359 | 0.025359 | 0.025359 | 0.0 | 1.75 Comm | 0.037114 | 0.037114 | 0.037114 | 0.0 | 2.56 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1433 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624643 -306.67215 -306.67215 -59.038742 -78.248476 -103.90589 5.0381388 -306.67215 0 1624700 -306.6722 -306.6722 1.7080668 3.555688 -1.087248 2.6557604 -306.6722 0 1624800 -306.6722 -306.6722 0.12570777 0.16670569 0.0990828 0.11133484 -306.6722 0 1624900 -306.6722 -306.6722 -0.00039874401 -0.00053312383 -0.00086022743 0.00019711921 -306.6722 0 1624907 -306.6722 -306.6722 0.0035382197 0.0034748954 0.0036480629 0.0034917008 -306.6722 0 Loop time of 0.46893 on 1 procs for 264 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 = -306.672146694 -306.672200088 -306.672200088 Force two-norm initial, final = 0.155595 8.46329e-06 Force max component initial, final = 0.122742 4.3095e-06 Final line search alpha, max atom move = 1 4.3095e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43571 | 0.43571 | 0.43571 | 0.0 | 92.92 Neigh | 0.0051453 | 0.0051453 | 0.0051453 | 0.0 | 1.10 Comm | 0.0066702 | 0.0066702 | 0.0066702 | 0.0 | 1.42 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.06 Other | | 0.02109 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624907 -306.65157 -306.65157 30.075758 -9.0411226 -83.083325 182.35172 -306.65157 0 1625000 -306.65213 -306.65213 -2.0972196 -1.8631565 -2.4959511 -1.9325513 -306.65213 0 1625100 -306.65214 -306.65214 0.035169053 0.057457703 0.0330596 0.014989855 -306.65214 0 1625200 -306.65214 -306.65214 0.00077662891 0.001348138 0.0019427127 -0.00096096396 -306.65214 0 1625300 -306.65214 -306.65214 -1.2384657e-05 -0.0036437337 -0.0018925564 0.005499136 -306.65214 0 1625400 -306.65214 -306.65214 -9.9696311e-08 -1.2325512e-07 -1.2285392e-07 -5.2979893e-08 -306.65214 0 1625496 -306.65214 -306.65214 -3.1690454e-09 -3.1102072e-09 -3.7045435e-09 -2.6923855e-09 -306.65214 0 Loop time of 0.732785 on 1 procs for 589 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 = -306.651572815 -306.652137622 -306.652137622 Force two-norm initial, final = 0.249946 8.08813e-12 Force max component initial, final = 0.215394 4.3767e-12 Final line search alpha, max atom move = 1 4.3767e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64069 | 0.64069 | 0.64069 | 0.0 | 87.43 Neigh | 0.018435 | 0.018435 | 0.018435 | 0.0 | 2.52 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 1.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.07 Other | | 0.05884 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1625496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625496 -306.61892 -306.61892 124.38372 103.02223 -57.142413 327.27135 -306.61892 0 1625500 -306.61917 -306.61917 -85.946258 -141.96932 -266.63374 150.76429 -306.61917 0 1625600 -306.62039 -306.62039 3.0589426 5.7876446 -0.10634565 3.4955289 -306.62039 0 1625700 -306.62041 -306.62041 -1.0714364 -0.97366057 -1.2702254 -0.97042322 -306.62041 0 1625800 -306.62041 -306.62041 -0.084733449 -0.12571577 0.0060564952 -0.13454107 -306.62041 0 1625900 -306.62041 -306.62041 0.19278161 -0.60369942 0.54501132 0.63703293 -306.62041 0 1626000 -306.62041 -306.62041 2.6719106e-05 0.001975254 -0.0030602819 0.0011651852 -306.62041 0 1626100 -306.62041 -306.62041 -0.0002059149 -0.00032306967 -8.926244e-05 -0.00020541261 -306.62041 0 1626200 -306.62041 -306.62041 4.9311737e-09 1.0973741e-06 2.9430939e-07 -1.3768899e-06 -306.62041 0 1626300 -306.62041 -306.62041 1.7873455e-08 -1.746745e-08 7.7634346e-08 -6.5465316e-09 -306.62041 0 1626400 -306.62041 -306.62041 -1.5114006e-08 -1.9895902e-08 -1.2911273e-08 -1.2534842e-08 -306.62041 0 1626500 -306.62041 -306.62041 -7.4985603e-09 -1.524449e-08 8.3250337e-10 -8.0836944e-09 -306.62041 0 1626600 -306.62041 -306.62041 9.4405571e-10 3.0224676e-09 -1.5195371e-10 -3.8346699e-11 -306.62041 0 1626662 -306.62041 -306.62041 1.7415467e-08 2.7143284e-08 1.6394744e-08 8.7083715e-09 -306.62041 0 Loop time of 1.75679 on 1 procs for 1166 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.618919801 -306.620408657 -306.620408657 Force two-norm initial, final = 0.430082 3.9328e-11 Force max component initial, final = 0.386588 3.20661e-11 Final line search alpha, max atom move = 1 3.20661e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5629 | 1.5629 | 1.5629 | 0.0 | 88.97 Neigh | 0.015432 | 0.015432 | 0.015432 | 0.0 | 0.88 Comm | 0.046023 | 0.046023 | 0.046023 | 0.0 | 2.62 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.06 Other | | 0.1311 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1626662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626662 -306.6543 -306.6543 -165.21725 -34.487669 -107.33709 -353.827 -306.6543 0 1626700 -306.65596 -306.65596 -4.8475615 17.451014 -28.284243 -3.7094559 -306.65596 0 1626800 -306.6561 -306.6561 -0.91288673 0.017473774 -0.36651769 -2.3896163 -306.6561 0 1626900 -306.6561 -306.6561 0.1702653 -0.0024065219 0.36375478 0.14944764 -306.6561 0 1627000 -306.6561 -306.6561 -0.0087965433 -0.017479628 0.0027909912 -0.011700993 -306.6561 0 1627100 -306.6561 -306.6561 -0.0010828232 0.00069550905 -0.00073020827 -0.0032137703 -306.6561 0 1627200 -306.6561 -306.6561 -0.003719339 -0.0035264093 -0.0037965343 -0.0038350735 -306.6561 0 1627300 -306.6561 -306.6561 -0.00031708115 -0.00095755145 3.5686272e-05 -2.9378266e-05 -306.6561 0 1627316 -306.6561 -306.6561 8.8404628e-07 -5.5615038e-06 -6.2046661e-06 1.4418309e-05 -306.6561 0 Loop time of 1.20623 on 1 procs for 654 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 = -306.654304369 -306.656099004 -306.656099004 Force two-norm initial, final = 0.45891 5.73213e-08 Force max component initial, final = 0.418023 1.70365e-08 Final line search alpha, max atom move = 1 1.70365e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98912 | 0.98912 | 0.98912 | 0.0 | 82.00 Neigh | 0.05305 | 0.05305 | 0.05305 | 0.0 | 4.40 Comm | 0.03441 | 0.03441 | 0.03441 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.06 Other | | 0.1289 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1627316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627316 -306.61571 -306.61571 211.43847 233.71888 -8.7124095 409.30894 -306.61571 0 1627400 -306.61781 -306.61781 15.647448 19.267678 11.511593 16.163073 -306.61781 0 1627500 -306.61786 -306.61786 -4.2980126 -4.0111199 -5.2364323 -3.6464855 -306.61786 0 1627600 -306.61786 -306.61786 0.40943791 -0.20282051 0.48414256 0.94699167 -306.61786 0 1627700 -306.61786 -306.61786 -0.075093167 -0.15857245 -0.11013102 0.043423971 -306.61786 0 1627800 -306.61786 -306.61786 -0.0092735316 0.051875304 0.013095464 -0.092791363 -306.61786 0 1627900 -306.61786 -306.61786 -0.00029165884 -0.00033279431 -0.00025761622 -0.00028456597 -306.61786 0 1628000 -306.61786 -306.61786 -2.9245379e-05 -0.00014172236 0.00013601225 -8.2026031e-05 -306.61786 0 1628100 -306.61786 -306.61786 -8.4248129e-08 -1.0299715e-07 -9.1542875e-08 -5.8204361e-08 -306.61786 0 1628161 -306.61786 -306.61786 2.4809873e-08 6.0415245e-09 1.1038196e-08 5.7349899e-08 -306.61786 0 Loop time of 1.1655 on 1 procs for 845 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 = -306.615709957 -306.617860144 -306.617860144 Force two-norm initial, final = 0.576843 7.32629e-11 Force max component initial, final = 0.483463 6.77339e-11 Final line search alpha, max atom move = 1 6.77339e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99708 | 0.99708 | 0.99708 | 0.0 | 85.55 Neigh | 0.053283 | 0.053283 | 0.053283 | 0.0 | 4.57 Comm | 0.022304 | 0.022304 | 0.022304 | 0.0 | 1.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.07 Other | | 0.09188 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1628161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628161 -306.57435 -306.57435 260.87025 319.00295 6.7364794 456.87131 -306.57435 0 1628200 -306.57677 -306.57677 -18.032879 -0.85767705 -37.561021 -15.679939 -306.57677 0 1628300 -306.57692 -306.57692 -1.8179314 -11.658291 8.6228621 -2.4183656 -306.57692 0 1628400 -306.57693 -306.57693 4.3513193 2.9340902 6.0330048 4.0868628 -306.57693 0 1628500 -306.57693 -306.57693 -0.043338735 -0.13800307 0.06016067 -0.052173804 -306.57693 0 1628600 -306.57693 -306.57693 0.0028254121 -0.00097778755 0.012512028 -0.0030580043 -306.57693 0 1628700 -306.57693 -306.57693 5.7008318e-06 1.5327499e-05 -7.3432926e-05 7.5207923e-05 -306.57693 0 1628800 -306.57693 -306.57693 6.3333132e-08 1.7899896e-07 1.221261e-07 -1.1112567e-07 -306.57693 0 1628900 -306.57693 -306.57693 2.0567497e-08 3.1441704e-08 2.4452589e-08 5.8081986e-09 -306.57693 0 1629000 -306.57693 -306.57693 4.1783219e-09 4.7250408e-09 7.9324127e-09 -1.2248792e-10 -306.57693 0 1629100 -306.57693 -306.57693 1.5862577e-08 1.6721536e-08 2.542068e-08 5.4455138e-09 -306.57693 0 1629141 -306.57693 -306.57693 -4.2982598e-09 -1.212004e-08 -1.2201237e-09 4.4538448e-10 -306.57693 0 Loop time of 1.36226 on 1 procs for 980 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 = -306.574350708 -306.576925851 -306.576925851 Force two-norm initial, final = 0.677849 1.48439e-11 Force max component initial, final = 0.539786 1.43206e-11 Final line search alpha, max atom move = 1 1.43206e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 84.68 Neigh | 0.028884 | 0.028884 | 0.028884 | 0.0 | 2.12 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 1.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.07 Other | | 0.1536 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1629141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629141 -306.53448 -306.53448 278.53282 352.07534 18.999917 464.52319 -306.53448 0 1629200 -306.53691 -306.53691 32.143618 47.272323 16.51767 32.64086 -306.53691 0 1629300 -306.53699 -306.53699 -1.3650188 -3.4054123 5.7967187 -6.4863629 -306.53699 0 1629400 -306.53699 -306.53699 -0.20464328 -0.25740172 -0.27320799 -0.083320138 -306.53699 0 1629500 -306.53699 -306.53699 0.2406693 0.26169559 0.20184588 0.25846643 -306.53699 0 1629600 -306.53699 -306.53699 0.00029607437 0.0023898527 0.0013409109 -0.0028425405 -306.53699 0 1629700 -306.53699 -306.53699 -0.0088753275 -0.01034352 -0.0082362297 -0.0080462324 -306.53699 0 1629800 -306.53699 -306.53699 2.5329749e-05 2.2583971e-07 3.1126707e-05 4.4636702e-05 -306.53699 0 1629900 -306.53699 -306.53699 5.9493762e-09 -4.3726901e-08 4.0831087e-08 2.0743942e-08 -306.53699 0 1629974 -306.53699 -306.53699 1.5306628e-08 2.3005917e-08 8.3392085e-09 1.4574758e-08 -306.53699 0 Loop time of 0.973962 on 1 procs for 833 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 = -306.534484198 -306.536994462 -306.536994462 Force two-norm initial, final = 0.706002 3.7068e-11 Force max component initial, final = 0.549011 2.71919e-11 Final line search alpha, max atom move = 1 2.71919e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81927 | 0.81927 | 0.81927 | 0.0 | 84.12 Neigh | 0.042551 | 0.042551 | 0.042551 | 0.0 | 4.37 Comm | 0.020922 | 0.020922 | 0.020922 | 0.0 | 2.15 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.09031 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629974 -306.49869 -306.49869 268.49754 334.16482 26.748081 444.57973 -306.49869 0 1630000 -306.50046 -306.50046 38.429121 4.8054529 48.397415 62.084495 -306.50046 0 1630100 -306.50077 -306.50077 2.7790772 4.8050125 1.9367959 1.5954232 -306.50077 0 1630200 -306.50079 -306.50079 1.8220936 3.2937911 0.73902819 1.4334614 -306.50079 0 1630300 -306.50079 -306.50079 -0.016924353 -0.045148365 -0.012015011 0.0063903161 -306.50079 0 1630400 -306.50079 -306.50079 0.00063277493 0.0024273719 -0.008842864 0.0083138169 -306.50079 0 1630500 -306.50079 -306.50079 6.1315825e-06 -5.7584729e-06 1.2931008e-05 1.1222213e-05 -306.50079 0 1630600 -306.50079 -306.50079 1.8367942e-06 1.7307747e-06 1.9511114e-06 1.8284966e-06 -306.50079 0 1630700 -306.50079 -306.50079 -1.1098723e-09 -6.2547061e-09 6.2018034e-09 -3.2767142e-09 -306.50079 0 1630751 -306.50079 -306.50079 2.8174024e-10 -4.7270737e-11 1.7670426e-10 7.157872e-10 -306.50079 0 Loop time of 1.29357 on 1 procs for 777 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.49869025 -306.500785293 -306.500785293 Force two-norm initial, final = 0.671129 1.80064e-12 Force max component initial, final = 0.525636 8.46306e-13 Final line search alpha, max atom move = 1 8.46306e-13 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0531 | 1.0531 | 1.0531 | 0.0 | 81.41 Neigh | 0.070301 | 0.070301 | 0.070301 | 0.0 | 5.43 Comm | 0.06474 | 0.06474 | 0.06474 | 0.0 | 5.00 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.1046 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1630751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630751 -306.46872 -306.46872 236.06421 272.83865 28.02024 407.33373 -306.46872 0 1630800 -306.47013 -306.47013 -5.3845549 -1.3964558 -12.274042 -2.4831667 -306.47013 0 1630900 -306.47024 -306.47024 1.4845436 1.3718333 1.1822565 1.899541 -306.47024 0 1631000 -306.47025 -306.47025 0.97621359 1.4809219 0.42760344 1.0201154 -306.47025 0 1631100 -306.47025 -306.47025 0.53956563 1.1588238 -0.57611863 1.0359917 -306.47025 0 1631200 -306.47025 -306.47025 0.26073778 0.4722249 0.13653988 0.17344855 -306.47025 0 1631298 -306.47025 -306.47025 0.021065123 0.034965316 0.015519014 0.012711039 -306.47025 0 Loop time of 0.676147 on 1 procs for 547 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 = -306.468721627 -306.470247271 -306.470247271 Force two-norm initial, final = 0.58924 6.04912e-05 Force max component initial, final = 0.48178 4.13608e-05 Final line search alpha, max atom move = 1 4.13608e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55422 | 0.55422 | 0.55422 | 0.0 | 81.97 Neigh | 0.033153 | 0.033153 | 0.033153 | 0.0 | 4.90 Comm | 0.031068 | 0.031068 | 0.031068 | 0.0 | 4.59 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.07 Other | | 0.05714 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1631298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631298 -306.44566 -306.44566 182.92522 173.3934 23.961106 351.42116 -306.44566 0 1631300 -306.44574 -306.44574 -19.954754 -17.515297 -12.471191 -29.877775 -306.44574 0 1631400 -306.44657 -306.44657 -4.2025987 -3.5628194 -4.7632621 -4.2817148 -306.44657 0 1631500 -306.44659 -306.44659 -0.024479318 -0.24457919 -0.26577727 0.43691851 -306.44659 0 1631600 -306.44659 -306.44659 -0.0075575565 0.069310173 -0.057681943 -0.0343009 -306.44659 0 1631700 -306.44659 -306.44659 0.047039444 0.039067398 0.044294297 0.057756637 -306.44659 0 1631800 -306.44659 -306.44659 0.0021471962 0.0017753449 0.0018678929 0.0027983509 -306.44659 0 1631900 -306.44659 -306.44659 3.4179544e-06 1.7488763e-06 6.5681186e-07 7.8481749e-06 -306.44659 0 1632000 -306.44659 -306.44659 -1.9566215e-06 -1.5675287e-06 -2.8734074e-06 -1.4289284e-06 -306.44659 0 1632100 -306.44659 -306.44659 2.2278126e-09 4.9793224e-09 3.6261095e-10 1.3415046e-09 -306.44659 0 1632145 -306.44659 -306.44659 3.3686582e-10 2.9217157e-09 8.5648135e-10 -2.7675996e-09 -306.44659 0 Loop time of 1.2677 on 1 procs for 847 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 = -306.445658579 -306.446589006 -306.446589006 Force two-norm initial, final = 0.46892 5.11346e-12 Force max component initial, final = 0.415794 3.45752e-12 Final line search alpha, max atom move = 1 3.45752e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 85.49 Neigh | 0.057708 | 0.057708 | 0.057708 | 0.0 | 4.55 Comm | 0.036486 | 0.036486 | 0.036486 | 0.0 | 2.88 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.06 Other | | 0.08885 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632145 -306.42965 -306.42965 106.15168 37.110226 18.330474 263.01435 -306.42965 0 1632200 -306.43002 -306.43002 4.3098446 9.2986621 -10.203858 13.83473 -306.43002 0 1632300 -306.43006 -306.43006 -1.2774263 -0.90432854 -1.3204633 -1.6074872 -306.43006 0 1632400 -306.43006 -306.43006 -0.91626826 -0.49399543 -0.96440625 -1.2904031 -306.43006 0 1632500 -306.43006 -306.43006 0.0068604868 -0.022704841 -0.0016935569 0.044979858 -306.43006 0 1632600 -306.43006 -306.43006 -0.0024748909 0.0029914426 -0.00082987932 -0.009586236 -306.43006 0 1632700 -306.43006 -306.43006 -5.2861355e-05 -0.0001935814 0.00021500832 -0.00018001098 -306.43006 0 1632767 -306.43006 -306.43006 8.0343143e-08 -1.1727307e-08 -8.3698256e-07 1.0897393e-06 -306.43006 0 Loop time of 0.840443 on 1 procs for 622 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 = -306.429648701 -306.430059397 -306.430059397 Force two-norm initial, final = 0.316789 1.11158e-08 Force max component initial, final = 0.311282 2.80485e-09 Final line search alpha, max atom move = 1 2.80485e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73074 | 0.73074 | 0.73074 | 0.0 | 86.95 Neigh | 0.026632 | 0.026632 | 0.026632 | 0.0 | 3.17 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 1.98 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.07 Other | | 0.0657 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1632767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632767 -306.42001 -306.42001 15.226631 -115.63819 12.763796 148.55429 -306.42001 0 1632800 -306.42016 -306.42016 -4.315236 -1.8784277 -1.3955593 -9.6717211 -306.42016 0 1632900 -306.42019 -306.42019 1.3697742 1.7451162 1.5471465 0.81705973 -306.42019 0 1633000 -306.42019 -306.42019 0.066308134 -0.39498771 0.35497971 0.23893241 -306.42019 0 1633033 -306.42019 -306.42019 -0.069115419 -0.039570421 -0.098286067 -0.069489769 -306.42019 0 Loop time of 0.469464 on 1 procs for 266 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 = -306.42001398 -306.420188241 -306.420188241 Force two-norm initial, final = 0.226149 0.000166847 Force max component initial, final = 0.175848 0.000116346 Final line search alpha, max atom move = 1 0.000116346 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37624 | 0.37624 | 0.37624 | 0.0 | 80.14 Neigh | 0.0481 | 0.0481 | 0.0481 | 0.0 | 10.25 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 4.98 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.05 Other | | 0.02147 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1633033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633033 -306.41618 -306.41618 -71.097622 -250.23485 8.3726029 28.569378 -306.41618 0 1633100 -306.41653 -306.41653 -0.30382884 0.16324796 -0.45091063 -0.62382385 -306.41653 0 1633200 -306.41653 -306.41653 0.23320955 0.47606806 0.27376778 -0.050207209 -306.41653 0 1633300 -306.41653 -306.41653 0.25661552 -0.20529285 0.98355127 -0.0084118657 -306.41653 0 1633400 -306.41653 -306.41653 0.020906852 0.021422933 0.025187849 0.016109774 -306.41653 0 1633500 -306.41653 -306.41653 0.049569247 0.056975378 0.042244542 0.049487821 -306.41653 0 1633521 -306.41653 -306.41653 -0.021644122 -0.023975441 -0.02075494 -0.020201983 -306.41653 0 Loop time of 0.570972 on 1 procs for 488 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.41618212 -306.416533678 -306.416533678 Force two-norm initial, final = 0.305357 4.49871e-05 Force max component initial, final = 0.296219 2.83876e-05 Final line search alpha, max atom move = 1 2.83876e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51765 | 0.51765 | 0.51765 | 0.0 | 90.66 Neigh | 0.0029383 | 0.0029383 | 0.0029383 | 0.0 | 0.51 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 2.06 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.08 Other | | 0.0381 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1633521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633521 -306.41821 -306.41821 -138.57447 -339.2746 8.1482046 -84.597015 -306.41821 0 1633600 -306.41907 -306.41907 -0.570926 -1.3669522 -1.2007933 0.85496745 -306.41907 0 1633700 -306.41908 -306.41908 0.35609599 -0.28199828 0.67378172 0.67650454 -306.41908 0 1633800 -306.41908 -306.41908 -0.49458633 -0.77329596 -0.35163828 -0.35882474 -306.41908 0 1633900 -306.41908 -306.41908 -0.25073924 -0.31412746 -0.29616054 -0.14192971 -306.41908 0 1634000 -306.41908 -306.41908 -0.21195494 -0.49495602 -0.062946494 -0.077962309 -306.41908 0 1634100 -306.41908 -306.41908 -0.1145017 -0.083578161 -0.14476787 -0.11515906 -306.41908 0 1634200 -306.41908 -306.41908 -0.13466143 -0.087918021 -0.20541593 -0.11065033 -306.41908 0 1634300 -306.41908 -306.41908 -8.0515163e-05 -0.00097217991 0.00018312346 0.00054751096 -306.41908 0 1634400 -306.41908 -306.41908 -1.7392998e-05 -1.6875642e-05 -2.6989702e-05 -8.3136493e-06 -306.41908 0 1634500 -306.41908 -306.41908 -1.2674588e-08 -6.7065331e-08 1.1387437e-08 1.765413e-08 -306.41908 0 1634582 -306.41908 -306.41908 -2.7825099e-09 -3.7312225e-09 -2.9929483e-09 -1.6233588e-09 -306.41908 0 Loop time of 1.32869 on 1 procs for 1061 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 = -306.418206436 -306.419081839 -306.419081839 Force two-norm initial, final = 0.424366 9.07709e-12 Force max component initial, final = 0.401571 4.41704e-12 Final line search alpha, max atom move = 1 4.41704e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 87.96 Neigh | 0.015404 | 0.015404 | 0.015404 | 0.0 | 1.16 Comm | 0.037768 | 0.037768 | 0.037768 | 0.0 | 2.84 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.07 Other | | 0.1056 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1634582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634582 -306.42645 -306.42645 -177.97265 -365.54664 12.467691 -180.839 -306.42645 0 1634600 -306.42774 -306.42774 8.4408299 9.7401945 6.764286 8.8180093 -306.42774 0 1634700 -306.42798 -306.42798 -0.9952032 -0.66745373 0.98169652 -3.2998524 -306.42798 0 1634800 -306.42799 -306.42799 0.57800141 0.21622673 -0.058627317 1.5764048 -306.42799 0 1634900 -306.42799 -306.42799 0.2513525 -0.16485392 0.43421123 0.4847002 -306.42799 0 1635000 -306.42799 -306.42799 -0.10076035 0.13159 -0.36478779 -0.069083274 -306.42799 0 1635100 -306.42799 -306.42799 0.10103253 0.15511506 0.13697043 0.011012107 -306.42799 0 1635200 -306.42799 -306.42799 -0.012482728 0.18367141 -0.23550482 0.014385228 -306.42799 0 1635300 -306.42799 -306.42799 0.061136558 0.31322103 -0.24735419 0.11754283 -306.42799 0 1635400 -306.42799 -306.42799 0.033587672 0.21301184 -0.03472377 -0.077525052 -306.42799 0 1635500 -306.42799 -306.42799 0.085846704 0.13233507 0.048756338 0.076448707 -306.42799 0 1635600 -306.42799 -306.42799 0.010744131 0.024858404 -0.0034916839 0.010865673 -306.42799 0 1635691 -306.42799 -306.42799 9.2297814e-05 0.0021346429 -0.0014706556 -0.00038709386 -306.42799 0 Loop time of 1.21254 on 1 procs for 1109 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 = -306.42645153 -306.42798785 -306.42798785 Force two-norm initial, final = 0.495963 7.2595e-06 Force max component initial, final = 0.432555 2.52607e-06 Final line search alpha, max atom move = 1 2.52607e-06 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 88.22 Neigh | 0.013657 | 0.013657 | 0.013657 | 0.0 | 1.13 Comm | 0.02783 | 0.02783 | 0.02783 | 0.0 | 2.30 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.09 Other | | 0.1001 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1635691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635691 -306.44089 -306.44089 -183.65878 -323.56283 19.237805 -246.65133 -306.44089 0 1635700 -306.44209 -306.44209 90.003232 134.93676 28.578422 106.49451 -306.44209 0 1635800 -306.44288 -306.44288 -50.390052 -68.504772 -42.096488 -40.568896 -306.44288 0 1635900 -306.44289 -306.44289 2.0329384 1.7335011 3.17633 1.1889841 -306.44289 0 1636000 -306.44289 -306.44289 0.43100835 0.67627351 -0.79845815 1.4152097 -306.44289 0 1636100 -306.44289 -306.44289 -0.0012847901 -0.0042152091 -0.0028981345 0.0032589735 -306.44289 0 1636200 -306.44289 -306.44289 0.035306497 0.035483662 0.017848584 0.052587245 -306.44289 0 1636300 -306.44289 -306.44289 -0.0016418413 -0.0037613404 -3.2320524e-05 -0.0011318631 -306.44289 0 1636400 -306.44289 -306.44289 2.0678929e-07 -3.5793774e-06 2.2760069e-06 1.9237384e-06 -306.44289 0 1636500 -306.44289 -306.44289 -5.5033072e-08 -3.8051544e-08 -6.687785e-08 -6.0169822e-08 -306.44289 0 1636587 -306.44289 -306.44289 -3.3759353e-08 -1.9864418e-08 -3.1925921e-08 -4.9487719e-08 -306.44289 0 Loop time of 1.62739 on 1 procs for 896 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 = -306.440890732 -306.442893589 -306.442893589 Force two-norm initial, final = 0.497012 7.63353e-11 Force max component initial, final = 0.382735 5.85372e-11 Final line search alpha, max atom move = 1 5.85372e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 80.97 Neigh | 0.080467 | 0.080467 | 0.080467 | 0.0 | 4.94 Comm | 0.049055 | 0.049055 | 0.049055 | 0.0 | 3.01 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.05 Other | | 0.1791 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1636587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636587 -306.46004 -306.46004 -153.77509 -223.5172 27.510412 -265.31846 -306.46004 0 1636600 -306.46137 -306.46137 -24.180655 -21.09732 -29.698415 -21.746229 -306.46137 0 1636700 -306.4619 -306.4619 -3.8532396 -5.9841497 -0.89222504 -4.6833441 -306.4619 0 1636800 -306.46195 -306.46195 0.379719 0.29168049 0.34564498 0.50183153 -306.46195 0 1636900 -306.46195 -306.46195 0.37547734 0.12406795 0.42549775 0.57686631 -306.46195 0 1637000 -306.46195 -306.46195 -0.053957236 -0.036364239 -0.03608229 -0.089425177 -306.46195 0 1637100 -306.46195 -306.46195 -0.0021052153 -0.0012291663 -0.0021919633 -0.0028945162 -306.46195 0 1637200 -306.46195 -306.46195 -0.00027456247 -0.0011011233 0.00015882134 0.00011861454 -306.46195 0 1637300 -306.46195 -306.46195 -1.5995381e-06 -0.00021852212 0.00031394999 -0.00010022648 -306.46195 0 1637400 -306.46195 -306.46195 -8.2967485e-07 -8.4069052e-07 -8.7323261e-07 -7.7510142e-07 -306.46195 0 1637454 -306.46195 -306.46195 9.4939242e-10 -2.9663253e-08 -1.0154991e-08 4.2666422e-08 -306.46195 0 Loop time of 1.55382 on 1 procs for 867 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 = -306.460035563 -306.461951545 -306.461951545 Force two-norm initial, final = 0.427338 6.55657e-11 Force max component initial, final = 0.31371 5.04538e-11 Final line search alpha, max atom move = 1 5.04538e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 80.82 Neigh | 0.094752 | 0.094752 | 0.094752 | 0.0 | 6.10 Comm | 0.054738 | 0.054738 | 0.054738 | 0.0 | 3.52 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.08 Other | | 0.1472 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1637454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637454 -306.47976 -306.47976 -90.606648 -93.428702 42.787348 -221.17859 -306.47976 0 1637500 -306.48078 -306.48078 37.990233 66.862287 24.949073 22.159338 -306.48078 0 1637600 -306.48093 -306.48093 -2.6967717 -1.0978969 -2.2415979 -4.7508205 -306.48093 0 1637700 -306.48093 -306.48093 -3.6431545 -5.0141225 -4.5207554 -1.3945858 -306.48093 0 1637800 -306.48094 -306.48094 -2.6421829 -4.3268929 -2.1560414 -1.4436142 -306.48094 0 1637900 -306.48095 -306.48095 0.36852136 0.38094705 0.33852597 0.38609105 -306.48095 0 1638000 -306.48095 -306.48095 -0.07873924 -0.082000004 -0.064998785 -0.089218932 -306.48095 0 1638100 -306.48095 -306.48095 7.4089832e-05 -0.00022824853 0.00086759556 -0.00041707754 -306.48095 0 1638200 -306.48095 -306.48095 -1.0846682e-08 1.7445708e-06 -1.3149901e-06 -4.6212076e-07 -306.48095 0 1638300 -306.48095 -306.48095 -4.3076819e-08 1.1959363e-08 -8.5696587e-08 -5.5493232e-08 -306.48095 0 1638400 -306.48095 -306.48095 -4.5790647e-10 4.0053197e-09 -2.4033739e-10 -5.1387017e-09 -306.48095 0 1638454 -306.48095 -306.48095 -3.8029438e-09 -4.1200905e-09 -2.8448929e-09 -4.4438479e-09 -306.48095 0 Loop time of 1.35792 on 1 procs for 1000 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 = -306.479763529 -306.48094983 -306.48094983 Force two-norm initial, final = 0.30183 8.32889e-12 Force max component initial, final = 0.26142 5.25335e-12 Final line search alpha, max atom move = 1 5.25335e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 79.53 Neigh | 0.090919 | 0.090919 | 0.090919 | 0.0 | 6.70 Comm | 0.045001 | 0.045001 | 0.045001 | 0.0 | 3.31 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.07 Other | | 0.1409 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 114 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 : 1638454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638454 -306.49353 -306.49353 -8.2735184 25.373599 62.14007 -112.33422 -306.49353 0 1638500 -306.49381 -306.49381 11.074052 45.154815 -3.7945545 -8.1381061 -306.49381 0 1638600 -306.49384 -306.49384 -0.11114753 -0.16686498 -0.052365079 -0.11421253 -306.49384 0 1638700 -306.49384 -306.49384 -0.09438841 -0.11289621 0.15905752 -0.32932654 -306.49384 0 1638800 -306.49384 -306.49384 -0.0063348101 -0.012192539 -0.0021494552 -0.0046624362 -306.49384 0 1638900 -306.49384 -306.49384 0.0018663023 0.0017284278 0.00053498563 0.0033354935 -306.49384 0 1639000 -306.49384 -306.49384 2.3189502e-08 -3.7534428e-08 -1.7903024e-08 1.2500596e-07 -306.49384 0 1639100 -306.49384 -306.49384 2.0539429e-09 -3.674587e-08 2.1991624e-09 4.0708537e-08 -306.49384 0 1639106 -306.49384 -306.49384 1.1408966e-07 1.1771199e-07 1.1465067e-07 1.0990632e-07 -306.49384 0 Loop time of 0.98501 on 1 procs for 652 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 = -306.493527451 -306.493835876 -306.493835876 Force two-norm initial, final = 0.161028 2.66104e-10 Force max component initial, final = 0.132738 1.39072e-10 Final line search alpha, max atom move = 1 1.39072e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85382 | 0.85382 | 0.85382 | 0.0 | 86.68 Neigh | 0.035739 | 0.035739 | 0.035739 | 0.0 | 3.63 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 1.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.07 Other | | 0.07689 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1639106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639106 -306.49516 -306.49516 73.753108 97.7476 80.368393 43.14333 -306.49516 0 1639200 -306.49525 -306.49525 -2.4754622 2.8684033 -6.5813384 -3.7134514 -306.49525 0 1639300 -306.49526 -306.49526 2.0725236 2.5141397 1.7188413 1.9845897 -306.49526 0 1639400 -306.49526 -306.49526 -0.075865885 -0.060150003 -0.079677828 -0.087769824 -306.49526 0 1639500 -306.49526 -306.49526 -0.0010712234 -0.0024314349 -0.0014912277 0.00070899253 -306.49526 0 1639600 -306.49526 -306.49526 -0.00033556194 -0.00056281734 -0.00022447345 -0.00021939502 -306.49526 0 1639700 -306.49526 -306.49526 -1.2010791e-07 4.245347e-07 -1.4364831e-07 -6.4121012e-07 -306.49526 0 1639800 -306.49526 -306.49526 5.4582717e-08 7.4444584e-08 1.5383788e-08 7.3919778e-08 -306.49526 0 1639881 -306.49526 -306.49526 -2.2586801e-09 3.3467931e-09 6.9372568e-10 -1.0816559e-08 -306.49526 0 Loop time of 0.702644 on 1 procs for 775 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.495164392 -306.495256598 -306.495256598 Force two-norm initial, final = 0.160245 1.40081e-11 Force max component initial, final = 0.115492 1.27814e-11 Final line search alpha, max atom move = 1 1.27814e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60995 | 0.60995 | 0.60995 | 0.0 | 86.81 Neigh | 0.0082762 | 0.0082762 | 0.0082762 | 0.0 | 1.18 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 2.81 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.10 Other | | 0.06383 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1639881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639881 -306.4822 -306.4822 147.48059 131.37495 96.568546 214.49826 -306.4822 0 1639900 -306.48298 -306.48298 -102.44909 -103.40063 -142.28912 -61.65752 -306.48298 0 1640000 -306.48323 -306.48323 -6.7505013 -8.2884901 8.2947391 -20.257753 -306.48323 0 1640100 -306.48324 -306.48324 -0.14606675 0.0078536735 -0.094534853 -0.35151907 -306.48324 0 1640200 -306.48324 -306.48324 0.052303196 0.041487943 0.098290287 0.017131357 -306.48324 0 1640300 -306.48324 -306.48324 0.0047286998 0.0033786981 0.014585987 -0.0037785853 -306.48324 0 1640390 -306.48324 -306.48324 0.00056674851 0.00046584503 0.00087905414 0.00035534635 -306.48324 0 Loop time of 0.555483 on 1 procs for 509 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 = -306.482201501 -306.483242437 -306.483242437 Force two-norm initial, final = 0.331146 2.61337e-06 Force max component initial, final = 0.253467 1.03907e-06 Final line search alpha, max atom move = 1 1.03907e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47082 | 0.47082 | 0.47082 | 0.0 | 84.76 Neigh | 0.03056 | 0.03056 | 0.03056 | 0.0 | 5.50 Comm | 0.014097 | 0.014097 | 0.014097 | 0.0 | 2.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.03947 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1640390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640390 -306.45744 -306.45744 203.52453 139.78007 109.19889 361.59463 -306.45744 0 1640400 -306.45942 -306.45942 -187.75594 -210.12003 -195.74422 -157.40357 -306.45942 0 1640500 -306.46027 -306.46027 -1.4239435 -1.3089681 -3.0473533 0.084490774 -306.46027 0 1640600 -306.46032 -306.46032 -2.6038173 -2.8780041 -2.5898257 -2.343622 -306.46032 0 1640700 -306.46032 -306.46032 -0.0028205346 -0.014624218 0.029800062 -0.023637447 -306.46032 0 1640800 -306.46032 -306.46032 0.00014269379 -0.0023652362 0.0018476383 0.00094567928 -306.46032 0 1640900 -306.46032 -306.46032 6.7943523e-05 0.00035494215 -0.00033830055 0.00018718897 -306.46032 0 1640907 -306.46032 -306.46032 0.0035769932 0.0057859433 0.0034512293 0.001493807 -306.46032 0 Loop time of 0.500769 on 1 procs for 517 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 = -306.457438648 -306.460316437 -306.460316437 Force two-norm initial, final = 0.500368 8.93047e-06 Force max component initial, final = 0.427414 6.84283e-06 Final line search alpha, max atom move = 1 6.84283e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39498 | 0.39498 | 0.39498 | 0.0 | 78.87 Neigh | 0.050637 | 0.050637 | 0.050637 | 0.0 | 10.11 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 3.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.03903 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640907 -306.42714 -306.42714 232.24572 130.66903 115.34226 450.72588 -306.42714 0 1641000 -306.4317 -306.4317 -28.444696 -14.043959 -62.98225 -8.3078783 -306.4317 0 1641100 -306.43175 -306.43175 -0.20255144 -0.67255509 -0.67235369 0.73725447 -306.43175 0 1641200 -306.43176 -306.43176 0.36195813 0.38808651 0.37449222 0.32329565 -306.43176 0 1641300 -306.43176 -306.43176 0.035623374 0.073799623 -0.047414926 0.080485426 -306.43176 0 1641400 -306.43176 -306.43176 0.00046263634 0.0099848836 -0.0012352796 -0.007361695 -306.43176 0 1641449 -306.43176 -306.43176 -2.8844202e-05 0.00048399538 -0.0011447057 0.00057417777 -306.43176 0 Loop time of 0.634682 on 1 procs for 542 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 = -306.42714073 -306.431762367 -306.431762367 Force two-norm initial, final = 0.605801 1.98196e-06 Force max component initial, final = 0.533004 1.35436e-06 Final line search alpha, max atom move = 1 1.35436e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51272 | 0.51272 | 0.51272 | 0.0 | 80.78 Neigh | 0.043049 | 0.043049 | 0.043049 | 0.0 | 6.78 Comm | 0.015809 | 0.015809 | 0.015809 | 0.0 | 2.49 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.08 Other | | 0.06251 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1641449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641449 -306.39726 -306.39726 233.57391 112.38428 114.8348 473.50265 -306.39726 0 1641500 -306.40241 -306.40241 -20.211608 -68.015945 -3.5376294 10.91875 -306.40241 0 1641600 -306.40271 -306.40271 -10.991391 -23.73568 -3.1646443 -6.0738503 -306.40271 0 1641700 -306.40271 -306.40271 0.20934257 -0.068515594 0.2178245 0.4787188 -306.40271 0 1641800 -306.40271 -306.40271 0.88810034 0.94924934 0.98415789 0.7308938 -306.40271 0 1641900 -306.40272 -306.40272 -0.086130815 -0.48629924 0.11454577 0.11336103 -306.40272 0 1642000 -306.40272 -306.40272 -0.285125 -0.36275906 -0.22949101 -0.26312493 -306.40272 0 1642100 -306.40272 -306.40272 -0.062155851 -0.26767982 -0.099615045 0.18082731 -306.40272 0 1642200 -306.40272 -306.40272 -4.885166e-05 0.015203968 -0.0039771305 -0.011373392 -306.40272 0 1642300 -306.40272 -306.40272 -1.811194e-05 -6.6614526e-05 5.4475223e-05 -4.2196516e-05 -306.40272 0 1642400 -306.40272 -306.40272 -3.7825736e-07 -4.6300866e-07 -3.5146635e-07 -3.2029707e-07 -306.40272 0 1642442 -306.40272 -306.40272 -5.0445073e-08 -8.8678342e-08 1.9296083e-08 -8.1952958e-08 -306.40272 0 Loop time of 1.13968 on 1 procs for 993 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 = -306.39726385 -306.402715366 -306.402715366 Force two-norm initial, final = 0.633665 2.98945e-10 Force max component initial, final = 0.560225 1.04988e-10 Final line search alpha, max atom move = 1 1.04988e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94395 | 0.94395 | 0.94395 | 0.0 | 82.83 Neigh | 0.054962 | 0.054962 | 0.054962 | 0.0 | 4.82 Comm | 0.04125 | 0.04125 | 0.04125 | 0.0 | 3.62 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.08 Other | | 0.09843 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642442 -306.3711 -306.3711 215.02547 90.14717 107.36426 447.56499 -306.3711 0 1642500 -306.3762 -306.3762 7.1960701 0.30245009 3.1730811 18.112679 -306.3762 0 1642600 -306.37641 -306.37641 -1.7923661 -2.9523715 -1.1470865 -1.2776404 -306.37641 0 1642700 -306.37642 -306.37642 -0.69300764 -1.1496799 0.031907245 -0.96125023 -306.37642 0 1642800 -306.37642 -306.37642 -0.17547651 -0.16702221 -0.15543688 -0.20397044 -306.37642 0 1642900 -306.37642 -306.37642 0.079910566 0.057661404 0.041773583 0.14029671 -306.37642 0 1643000 -306.37642 -306.37642 0.027185472 0.022718768 0.029077972 0.029759675 -306.37642 0 1643100 -306.37642 -306.37642 0.00052972723 5.9875698e-06 -0.0042160202 0.0057992143 -306.37642 0 1643200 -306.37642 -306.37642 -0.00046870445 -0.00053031083 -0.00041371661 -0.00046208591 -306.37642 0 1643300 -306.37642 -306.37642 6.3062811e-08 -3.943713e-08 1.1429774e-07 1.1432782e-07 -306.37642 0 1643353 -306.37642 -306.37642 -2.7573302e-09 -2.7710503e-09 -3.5699384e-09 -1.9310019e-09 -306.37642 0 Loop time of 1.6946 on 1 procs for 911 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 = -306.37109896 -306.376419905 -306.376419905 Force two-norm initial, final = 0.602475 8.26778e-12 Force max component initial, final = 0.529805 4.22763e-12 Final line search alpha, max atom move = 1 4.22763e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4423 | 1.4423 | 1.4423 | 0.0 | 85.11 Neigh | 0.030145 | 0.030145 | 0.030145 | 0.0 | 1.78 Comm | 0.054799 | 0.054799 | 0.054799 | 0.0 | 3.23 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.06 Other | | 0.1662 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 70 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 : 1643353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643353 -306.34963 -306.34963 187.50296 68.245228 92.819006 401.44465 -306.34963 0 1643400 -306.35409 -306.35409 -22.80535 -39.584657 -55.636359 26.804966 -306.35409 0 1643500 -306.35427 -306.35427 -0.8914173 -2.3197585 0.22831193 -0.58280535 -306.35427 0 1643600 -306.35428 -306.35428 1.3583206 1.8894946 1.2029264 0.98254066 -306.35428 0 1643700 -306.35428 -306.35428 -0.026312165 -0.15113915 -0.030768517 0.10297117 -306.35428 0 1643752 -306.35428 -306.35428 -0.043103382 -0.038455452 -0.049729366 -0.041125327 -306.35428 0 Loop time of 0.940792 on 1 procs for 399 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 = -306.349626117 -306.354283088 -306.354283088 Force two-norm initial, final = 0.544345 9.12e-05 Force max component initial, final = 0.475427 5.89139e-05 Final line search alpha, max atom move = 1 5.89139e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74984 | 0.74984 | 0.74984 | 0.0 | 79.70 Neigh | 0.090124 | 0.090124 | 0.090124 | 0.0 | 9.58 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 1.59 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.05 Other | | 0.08535 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1643752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643752 -306.33277 -306.33277 165.27484 61.865288 73.053875 360.90535 -306.33277 0 1643800 -306.33648 -306.33648 -4.2253598 -3.1664105 -0.17374667 -9.3359222 -306.33648 0 1643900 -306.33665 -306.33665 -0.6173705 -1.4236922 0.21863645 -0.64705574 -306.33665 0 1644000 -306.33665 -306.33665 0.71540437 1.27891 0.29563628 0.57166686 -306.33665 0 1644100 -306.33665 -306.33665 -0.20977504 -0.59835471 0.43238112 -0.46335154 -306.33665 0 1644200 -306.33665 -306.33665 -0.045859906 -0.055669504 -0.029628598 -0.052281616 -306.33665 0 1644300 -306.33665 -306.33665 6.0806537e-05 -0.00011724548 0.00039068229 -9.1017201e-05 -306.33665 0 1644400 -306.33665 -306.33665 5.503403e-08 -1.903278e-06 3.0480344e-06 -9.7965434e-07 -306.33665 0 1644500 -306.33665 -306.33665 1.447898e-07 1.4628605e-07 1.3617646e-07 1.5190689e-07 -306.33665 0 1644558 -306.33665 -306.33665 2.0610996e-08 2.4040919e-08 2.2204096e-08 1.5587974e-08 -306.33665 0 Loop time of 1.0687 on 1 procs for 806 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 = -306.332770534 -306.336648249 -306.336648249 Force two-norm initial, final = 0.490925 4.59297e-11 Force max component initial, final = 0.427584 2.84938e-11 Final line search alpha, max atom move = 1 2.84938e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82995 | 0.82995 | 0.82995 | 0.0 | 77.66 Neigh | 0.075001 | 0.075001 | 0.075001 | 0.0 | 7.02 Comm | 0.039762 | 0.039762 | 0.039762 | 0.0 | 3.72 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.1231 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1644558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644558 -306.32003 -306.32003 159.18975 86.883148 50.545203 340.14089 -306.32003 0 1644600 -306.32314 -306.32314 -2.3357955 1.1470174 -2.626198 -5.528206 -306.32314 0 1644700 -306.32323 -306.32323 2.1702458 1.4533567 2.9682269 2.0891537 -306.32323 0 1644800 -306.32323 -306.32323 0.25414548 0.50163707 -0.0088438687 0.26964323 -306.32323 0 1644900 -306.32323 -306.32323 0.68766847 1.1442478 0.35186176 0.56689582 -306.32323 0 1645000 -306.32323 -306.32323 0.010465731 -0.0024012053 0.024960068 0.0088383306 -306.32323 0 1645100 -306.32323 -306.32323 0.0017710401 0.005617522 -0.0010556862 0.00075128469 -306.32323 0 1645200 -306.32323 -306.32323 6.8561307e-05 6.3151954e-05 8.7230571e-05 5.5301396e-05 -306.32323 0 1645287 -306.32323 -306.32323 -1.503417e-07 -8.6530843e-07 -1.0588352e-06 1.4731186e-06 -306.32323 0 Loop time of 0.881266 on 1 procs for 729 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 = -306.320028454 -306.323233007 -306.323233007 Force two-norm initial, final = 0.463393 2.73556e-09 Force max component initial, final = 0.403121 1.74588e-09 Final line search alpha, max atom move = 1 1.74588e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76774 | 0.76774 | 0.76774 | 0.0 | 87.12 Neigh | 0.026426 | 0.026426 | 0.026426 | 0.0 | 3.00 Comm | 0.018944 | 0.018944 | 0.018944 | 0.0 | 2.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.08 Other | | 0.06734 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1645287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645287 -306.31082 -306.31082 159.73657 120.57175 26.811818 331.82615 -306.31082 0 1645300 -306.31305 -306.31305 -124.31396 -242.08819 -14.845629 -116.00805 -306.31305 0 1645400 -306.31342 -306.31342 -7.4277835 1.206356 -16.026038 -7.4636691 -306.31342 0 1645500 -306.31342 -306.31342 0.02243902 0.15437494 0.029381499 -0.11643938 -306.31342 0 1645600 -306.31342 -306.31342 0.12218346 0.054239043 0.14546192 0.16684941 -306.31342 0 1645700 -306.31342 -306.31342 0.0032096407 0.025548544 -0.0066998427 -0.0092197795 -306.31342 0 1645776 -306.31342 -306.31342 0.0001552333 0.00016516506 0.00016425347 0.00013628138 -306.31342 0 Loop time of 0.422842 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 = -306.310816267 -306.313421754 -306.313421754 Force two-norm initial, final = 0.454423 4.20189e-07 Force max component initial, final = 0.393392 1.95856e-07 Final line search alpha, max atom move = 1 1.95856e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35904 | 0.35904 | 0.35904 | 0.0 | 84.91 Neigh | 0.014985 | 0.014985 | 0.014985 | 0.0 | 3.54 Comm | 0.012238 | 0.012238 | 0.012238 | 0.0 | 2.89 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.11 Other | | 0.03604 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645776 -306.30446 -306.30446 153.03702 139.3201 3.2849497 316.50601 -306.30446 0 1645800 -306.30623 -306.30623 -6.9529495 -7.537092 -25.794097 12.47234 -306.30623 0 1645900 -306.30644 -306.30644 -8.74372 -15.626936 -7.2704038 -3.3338203 -306.30644 0 1646000 -306.30646 -306.30646 0.38462203 0.55961362 0.074760398 0.51949207 -306.30646 0 1646100 -306.30646 -306.30646 0.35369175 0.33548893 0.22534467 0.50024164 -306.30646 0 1646200 -306.30646 -306.30646 -0.086081122 -0.21277304 -0.048665952 0.0031956267 -306.30646 0 1646300 -306.30646 -306.30646 0.003966452 -0.00087526552 0.0044754375 0.008299184 -306.30646 0 1646400 -306.30646 -306.30646 -0.00012146075 0.00034964148 -0.00023114308 -0.00048288067 -306.30646 0 1646482 -306.30646 -306.30646 -1.5249811e-07 -1.4830638e-07 -1.4943679e-07 -1.5975115e-07 -306.30646 0 Loop time of 0.692901 on 1 procs for 706 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 = -306.304457766 -306.30645583 -306.30645583 Force two-norm initial, final = 0.436531 1.15595e-09 Force max component initial, final = 0.375345 2.3446e-10 Final line search alpha, max atom move = 1 2.3446e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59905 | 0.59905 | 0.59905 | 0.0 | 86.46 Neigh | 0.023395 | 0.023395 | 0.023395 | 0.0 | 3.38 Comm | 0.018123 | 0.018123 | 0.018123 | 0.0 | 2.62 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.09 Other | | 0.05158 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1646482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646482 -306.30012 -306.30012 135.75133 137.51764 -16.513809 286.25017 -306.30012 0 1646500 -306.30132 -306.30132 -17.592147 -56.706136 -33.40598 37.335675 -306.30132 0 1646600 -306.30152 -306.30152 3.7675951 1.893266 9.1302205 0.27929872 -306.30152 0 1646700 -306.30153 -306.30153 0.036111308 -0.25131782 -0.11520776 0.47485951 -306.30153 0 1646800 -306.30153 -306.30153 0.065579496 0.15513111 -0.058723622 0.100331 -306.30153 0 1646900 -306.30153 -306.30153 -0.0017372667 0.010576863 -0.0030294593 -0.012759204 -306.30153 0 1647000 -306.30153 -306.30153 0.0040944802 0.012353954 0.003483825 -0.0035543383 -306.30153 0 1647100 -306.30153 -306.30153 -0.00014845734 -0.00026246339 -0.00013023821 -5.2670411e-05 -306.30153 0 1647200 -306.30153 -306.30153 7.6834608e-07 9.4502773e-07 2.1299568e-07 1.1470148e-06 -306.30153 0 1647291 -306.30153 -306.30153 -1.4386296e-08 -4.3221357e-08 -7.4993493e-09 7.5618182e-09 -306.30153 0 Loop time of 1.05322 on 1 procs for 809 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 = -306.300124684 -306.301526031 -306.301526031 Force two-norm initial, final = 0.396613 5.86519e-11 Force max component initial, final = 0.339561 5.12771e-11 Final line search alpha, max atom move = 1 5.12771e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90196 | 0.90196 | 0.90196 | 0.0 | 85.64 Neigh | 0.028077 | 0.028077 | 0.028077 | 0.0 | 2.67 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 2.15 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.013059 | 0.013059 | 0.013059 | 0.0 | 1.24 Other | | 0.08726 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1647291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647291 -306.29708 -306.29708 108.99459 117.81561 -29.312451 238.48062 -306.29708 0 1647300 -306.29768 -306.29768 -23.89593 -74.654946 43.147258 -40.180104 -306.29768 0 1647400 -306.29794 -306.29794 0.067066148 -1.135938 1.2364233 0.10071308 -306.29794 0 1647500 -306.29795 -306.29795 0.13831932 -0.084445899 -0.10175093 0.6011548 -306.29795 0 1647600 -306.29795 -306.29795 -0.090516556 -0.10128218 -0.11962498 -0.050642506 -306.29795 0 1647700 -306.29795 -306.29795 0.019986642 -0.2961261 0.026365584 0.32972044 -306.29795 0 1647800 -306.29795 -306.29795 0.00059516204 0.0006841073 0.00052518143 0.00057619739 -306.29795 0 1647900 -306.29795 -306.29795 5.629915e-06 5.0124584e-06 1.1193545e-05 6.8374163e-07 -306.29795 0 1648000 -306.29795 -306.29795 -1.8982146e-07 1.4515279e-06 -1.3089388e-06 -7.1205349e-07 -306.29795 0 1648084 -306.29795 -306.29795 2.0255361e-08 1.1592981e-08 1.7552334e-08 3.1620768e-08 -306.29795 0 Loop time of 0.95702 on 1 procs for 793 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 = -306.297082348 -306.297946293 -306.297946293 Force two-norm initial, final = 0.331195 5.45516e-11 Force max component initial, final = 0.282965 3.75186e-11 Final line search alpha, max atom move = 1 3.75186e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82893 | 0.82893 | 0.82893 | 0.0 | 86.62 Neigh | 0.019815 | 0.019815 | 0.019815 | 0.0 | 2.07 Comm | 0.037335 | 0.037335 | 0.037335 | 0.0 | 3.90 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.08 Other | | 0.07002 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 1648084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648084 -306.29497 -306.29497 79.186763 90.597526 -34.471095 181.43386 -306.29497 0 1648100 -306.29533 -306.29533 -66.336807 -24.979902 -106.89642 -67.134094 -306.29533 0 1648200 -306.29541 -306.29541 -1.016283 1.3842592 -2.6787256 -1.7543827 -306.29541 0 1648300 -306.29542 -306.29542 -0.14360674 -0.21393865 -0.15268844 -0.064193134 -306.29542 0 1648400 -306.29542 -306.29542 -0.11553794 -0.1533333 -0.14561876 -0.047661741 -306.29542 0 1648500 -306.29542 -306.29542 -0.0074452282 0.020452122 -0.047926129 0.0051383224 -306.29542 0 1648600 -306.29542 -306.29542 -2.4671564e-06 -1.2241581e-05 1.928719e-06 2.9113929e-06 -306.29542 0 1648700 -306.29542 -306.29542 -4.5756365e-08 -4.1152874e-07 5.0170283e-07 -2.2744318e-07 -306.29542 0 1648789 -306.29542 -306.29542 8.6155292e-10 1.5242598e-09 1.483878e-09 -4.2347908e-10 -306.29542 0 Loop time of 1.26246 on 1 procs for 705 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 = -306.294972391 -306.295420889 -306.295420889 Force two-norm initial, final = 0.252886 3.67968e-12 Force max component initial, final = 0.215319 1.80901e-12 Final line search alpha, max atom move = 1 1.80901e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 87.91 Neigh | 0.025097 | 0.025097 | 0.025097 | 0.0 | 1.99 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 1.90 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1026 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648789 -306.29383 -306.29383 52.933942 68.929957 -33.311672 123.18354 -306.29383 0 1648800 -306.29396 -306.29396 -15.226497 -46.167965 22.102168 -21.613694 -306.29396 0 1648900 -306.29401 -306.29401 1.1112784 0.77228969 1.8365438 0.72500174 -306.29401 0 1649000 -306.29401 -306.29401 0.3660421 0.49366009 0.59916542 0.0053007893 -306.29401 0 1649100 -306.29401 -306.29401 0.24086596 0.151792 0.40741032 0.16339555 -306.29401 0 1649200 -306.29401 -306.29401 -0.026152712 0.015197362 -0.010407954 -0.083247542 -306.29401 0 1649244 -306.29401 -306.29401 -0.01415826 -0.013100295 -0.013794469 -0.015580017 -306.29401 0 Loop time of 0.940167 on 1 procs for 455 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 = -306.293831793 -306.294009151 -306.294009151 Force two-norm initial, final = 0.176549 3.45156e-05 Force max component initial, final = 0.14621 1.84921e-05 Final line search alpha, max atom move = 1 1.84921e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80206 | 0.80206 | 0.80206 | 0.0 | 85.31 Neigh | 0.019666 | 0.019666 | 0.019666 | 0.0 | 2.09 Comm | 0.029277 | 0.029277 | 0.029277 | 0.0 | 3.11 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.06 Other | | 0.08851 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1649244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649244 -306.29352 -306.29352 26.61129 48.917176 -29.643733 60.560429 -306.29352 0 1649300 -306.29355 -306.29355 -0.30195404 0.3316887 -0.35976804 -0.87778278 -306.29355 0 1649400 -306.29356 -306.29356 0.22307688 0.59507031 0.10869252 -0.03453218 -306.29356 0 1649500 -306.29356 -306.29356 0.047501739 -0.17207576 0.45411458 -0.1395336 -306.29356 0 1649600 -306.29356 -306.29356 0.00056203011 0.013882553 0.0063618379 -0.018558301 -306.29356 0 1649700 -306.29356 -306.29356 0.00015532212 0.001001973 -0.00061657044 8.0563781e-05 -306.29356 0 1649769 -306.29356 -306.29356 -2.2606207e-06 5.7293136e-06 3.9208364e-05 -5.171954e-05 -306.29356 0 Loop time of 0.788012 on 1 procs for 525 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 = -306.293522933 -306.293556704 -306.293556704 Force two-norm initial, final = 0.0999069 9.4668e-08 Force max component initial, final = 0.0718875 6.13923e-08 Final line search alpha, max atom move = 1 6.13923e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65022 | 0.65022 | 0.65022 | 0.0 | 82.51 Neigh | 0.02405 | 0.02405 | 0.02405 | 0.0 | 3.05 Comm | 0.016399 | 0.016399 | 0.016399 | 0.0 | 2.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.07 Other | | 0.09665 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1649769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649769 -306.29391 -306.29391 -2.100965 26.517942 -24.334965 -8.4858726 -306.29391 0 1649800 -306.29393 -306.29393 -0.37953531 -4.7480004 1.9391322 1.6702623 -306.29393 0 1649900 -306.29393 -306.29393 0.21533331 0.33380144 0.54998686 -0.23778837 -306.29393 0 1650000 -306.29393 -306.29393 0.19364323 0.079612088 0.17033152 0.33098607 -306.29393 0 1650100 -306.29393 -306.29393 0.079572118 0.15465664 0.13813827 -0.054078556 -306.29393 0 1650200 -306.29393 -306.29393 -0.021400749 -0.021266586 -0.019805466 -0.023130194 -306.29393 0 1650300 -306.29393 -306.29393 -5.56752e-05 -5.9646108e-05 -0.000185829 7.8449513e-05 -306.29393 0 1650400 -306.29393 -306.29393 -4.8884814e-07 -3.688298e-06 -2.7995863e-07 2.5017122e-06 -306.29393 0 1650500 -306.29393 -306.29393 1.9192208e-07 -3.0436946e-08 4.0619572e-07 2.0000747e-07 -306.29393 0 1650600 -306.29393 -306.29393 3.1272054e-09 9.4474731e-10 8.7420844e-10 7.5626606e-09 -306.29393 0 1650700 -306.29393 -306.29393 -6.6115048e-09 -2.5190137e-08 -7.2748293e-09 1.2630452e-08 -306.29393 0 1650741 -306.29393 -306.29393 3.2014639e-09 6.9104121e-09 1.7255966e-09 9.6838301e-10 -306.29393 0 Loop time of 1.651 on 1 procs for 972 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 = -306.293907999 -306.293928004 -306.293928004 Force two-norm initial, final = 0.0467438 9.17519e-12 Force max component initial, final = 0.0314792 8.20287e-12 Final line search alpha, max atom move = 1 8.20287e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4993 | 1.4993 | 1.4993 | 0.0 | 90.81 Neigh | 0.0028462 | 0.0028462 | 0.0028462 | 0.0 | 0.17 Comm | 0.027627 | 0.027627 | 0.027627 | 0.0 | 1.67 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.06 Other | | 0.12 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650741 -306.29516 -306.29516 -37.052999 -4.3389322 -20.145046 -86.675019 -306.29516 0 1650800 -306.29532 -306.29532 -2.1019822 -6.4543717 3.9851728 -3.8367475 -306.29532 0 1650900 -306.29532 -306.29532 -0.57528536 -1.396427 0.24283233 -0.57226143 -306.29532 0 1651000 -306.29532 -306.29532 -0.96980293 -1.8838261 -0.47159087 -0.55399183 -306.29532 0 1651100 -306.29532 -306.29532 0.62484942 0.54323785 0.79085852 0.54045188 -306.29532 0 1651200 -306.29532 -306.29532 0.18260276 0.37794946 0.11148854 0.058370288 -306.29532 0 1651300 -306.29532 -306.29532 0.0015374786 0.0010890559 0.0012985257 0.0022248542 -306.29532 0 1651322 -306.29532 -306.29532 0.0038020787 -0.023574243 0.0052981447 0.029682334 -306.29532 0 Loop time of 0.777031 on 1 procs for 581 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 = -306.295160951 -306.295321537 -306.295321537 Force two-norm initial, final = 0.113596 4.68855e-05 Force max component initial, final = 0.10289 3.52354e-05 Final line search alpha, max atom move = 1 3.52354e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64372 | 0.64372 | 0.64372 | 0.0 | 82.84 Neigh | 0.025399 | 0.025399 | 0.025399 | 0.0 | 3.27 Comm | 0.03303 | 0.03303 | 0.03303 | 0.0 | 4.25 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.08 Other | | 0.07413 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 1651322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651322 -306.29739 -306.29739 -80.252517 -47.415433 -18.595406 -174.74671 -306.29739 0 1651400 -306.29789 -306.29789 0.63624078 3.9571956 -5.2407164 3.1922432 -306.29789 0 1651500 -306.29789 -306.29789 0.0081696996 0.85837056 0.026257261 -0.86011872 -306.29789 0 1651600 -306.2979 -306.2979 0.077322669 0.31938838 -0.28502417 0.1976038 -306.2979 0 1651700 -306.2979 -306.2979 0.20786788 0.067322904 0.26862132 0.28765942 -306.2979 0 1651800 -306.2979 -306.2979 0.028724809 0.082032308 -0.040898581 0.0450407 -306.2979 0 1651900 -306.2979 -306.2979 0.0047612728 0.007631385 0.0027668496 0.0038855837 -306.2979 0 1651962 -306.2979 -306.2979 0.0027709779 -0.00621389 0.013105173 0.0014216502 -306.2979 0 Loop time of 1.30124 on 1 procs for 640 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 = -306.297389848 -306.297895238 -306.297895238 Force two-norm initial, final = 0.226765 1.83292e-05 Force max component initial, final = 0.207422 1.55528e-05 Final line search alpha, max atom move = 1 1.55528e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 85.92 Neigh | 0.044274 | 0.044274 | 0.044274 | 0.0 | 3.40 Comm | 0.035655 | 0.035655 | 0.035655 | 0.0 | 2.74 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.1024 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 1651962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651962 -306.30083 -306.30083 -129.53963 -95.661716 -22.243665 -270.71351 -306.30083 0 1652000 -306.30183 -306.30183 -17.120871 19.32199 -34.0493 -36.635302 -306.30183 0 1652100 -306.30194 -306.30194 -2.0354305 -2.4834053 -1.249289 -2.3735971 -306.30194 0 1652200 -306.30194 -306.30194 0.66476298 0.68180263 0.43935658 0.87312973 -306.30194 0 1652300 -306.30194 -306.30194 0.21922244 0.22797106 0.25254892 0.17714734 -306.30194 0 1652400 -306.30194 -306.30194 0.10513371 0.10889703 0.10044671 0.10605739 -306.30194 0 1652500 -306.30194 -306.30194 -0.0024389007 -0.0179231 0.00022922785 0.01037717 -306.30194 0 1652600 -306.30194 -306.30194 -0.0024817887 -0.002361153 -0.0024860155 -0.0025981977 -306.30194 0 1652700 -306.30194 -306.30194 1.2277357e-05 -1.573276e-05 1.952276e-05 3.3042069e-05 -306.30194 0 1652800 -306.30194 -306.30194 -1.6836879e-08 -2.8563364e-10 -2.4077784e-08 -2.6147219e-08 -306.30194 0 1652900 -306.30194 -306.30194 -3.4733101e-09 -2.2526816e-09 -6.7933935e-09 -1.3738552e-09 -306.30194 0 1653000 -306.30194 -306.30194 3.8338967e-10 3.6843704e-10 4.0452894e-09 -3.2635574e-09 -306.30194 0 1653066 -306.30194 -306.30194 6.2259251e-09 9.1818223e-09 6.056886e-09 3.4390671e-09 -306.30194 0 Loop time of 1.62506 on 1 procs for 1104 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 = -306.300834418 -306.301943521 -306.301943521 Force two-norm initial, final = 0.355389 1.38729e-11 Force max component initial, final = 0.321285 1.08949e-11 Final line search alpha, max atom move = 1 1.08949e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 84.16 Neigh | 0.084825 | 0.084825 | 0.084825 | 0.0 | 5.22 Comm | 0.044519 | 0.044519 | 0.044519 | 0.0 | 2.74 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.07 Other | | 0.1268 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 1653066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653066 -306.30659 -306.30659 -177.66449 -136.34385 -31.305994 -365.34362 -306.30659 0 1653100 -306.30832 -306.30832 6.5947732 -11.831066 27.846297 3.7690889 -306.30832 0 1653200 -306.30856 -306.30856 3.2560286 2.4306936 5.4957427 1.8416495 -306.30856 0 1653300 -306.30856 -306.30856 0.9922815 1.3609733 1.0420835 0.57378769 -306.30856 0 1653400 -306.30856 -306.30856 1.2748907 0.15048949 2.2101084 1.4640741 -306.30856 0 1653500 -306.30856 -306.30856 -0.05865803 -0.018871768 -0.082293658 -0.074808663 -306.30856 0 1653593 -306.30856 -306.30856 0.012810625 -0.004482192 0.048986721 -0.0060726554 -306.30856 0 Loop time of 0.932269 on 1 procs for 527 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 = -306.306589941 -306.308562511 -306.308562511 Force two-norm initial, final = 0.481095 6.4443e-05 Force max component initial, final = 0.433486 5.80975e-05 Final line search alpha, max atom move = 1 5.80975e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77244 | 0.77244 | 0.77244 | 0.0 | 82.86 Neigh | 0.043567 | 0.043567 | 0.043567 | 0.0 | 4.67 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 1.54 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.016114 | 0.016114 | 0.016114 | 0.0 | 1.73 Other | | 0.08574 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 77 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 : 1653593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653593 -306.31663 -306.31663 -218.08921 -159.2613 -44.607837 -450.3985 -306.31663 0 1653600 -306.31849 -306.31849 1.9063447 12.350593 13.651579 -20.283137 -306.31849 0 1653700 -306.31965 -306.31965 1.8095858 12.056368 -5.1332156 -1.4943947 -306.31965 0 1653800 -306.31967 -306.31967 0.50525423 -0.37541529 0.51719211 1.3739859 -306.31967 0 1653900 -306.31968 -306.31968 -0.26818294 -0.15877173 -0.30118042 -0.34459667 -306.31968 0 1654000 -306.31968 -306.31968 0.34283025 0.56480256 0.28012066 0.18356753 -306.31968 0 1654100 -306.31968 -306.31968 0.037170173 0.038102701 0.087425692 -0.014017874 -306.31968 0 1654126 -306.31968 -306.31968 0.078243428 0.11321838 0.073675002 0.047836906 -306.31968 0 Loop time of 0.554957 on 1 procs for 533 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 = -306.316634454 -306.319675335 -306.319675335 Force two-norm initial, final = 0.589916 0.000211291 Force max component initial, final = 0.534223 0.000134244 Final line search alpha, max atom move = 1 0.000134244 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46145 | 0.46145 | 0.46145 | 0.0 | 83.15 Neigh | 0.039406 | 0.039406 | 0.039406 | 0.0 | 7.10 Comm | 0.014562 | 0.014562 | 0.014562 | 0.0 | 2.62 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.08 Other | | 0.03898 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1654126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654126 -306.33355 -306.33355 -250.3409 -160.22577 -62.269315 -528.52763 -306.33355 0 1654200 -306.33773 -306.33773 2.8493652 6.6917442 3.9469544 -2.0906028 -306.33773 0 1654300 -306.33784 -306.33784 3.1935149 8.0429842 -6.9251737 8.4627342 -306.33784 0 1654400 -306.33784 -306.33784 -1.1408047 -2.5623075 -1.4051416 0.54503503 -306.33784 0 1654500 -306.33784 -306.33784 -0.43181424 -0.0065126068 0.080569726 -1.3694998 -306.33784 0 1654600 -306.33784 -306.33784 0.0011839651 0.0086587378 -0.010111635 0.0050047929 -306.33784 0 1654691 -306.33784 -306.33784 3.2669507e-05 8.4376934e-05 0.00012750874 -0.00011387715 -306.33784 0 Loop time of 1.02924 on 1 procs for 565 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 = -306.333551647 -306.337840143 -306.337840143 Force two-norm initial, final = 0.684062 2.4788e-07 Force max component initial, final = 0.626631 1.51083e-07 Final line search alpha, max atom move = 1 1.51083e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82727 | 0.82727 | 0.82727 | 0.0 | 80.38 Neigh | 0.083052 | 0.083052 | 0.083052 | 0.0 | 8.07 Comm | 0.031559 | 0.031559 | 0.031559 | 0.0 | 3.07 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.05 Other | | 0.08678 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1654691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654691 -306.36023 -306.36023 -276.95146 -144.49491 -83.38612 -602.97335 -306.36023 0 1654700 -306.36375 -306.36375 -171.77705 -233.51028 -228.84431 -52.976566 -306.36375 0 1654800 -306.36587 -306.36587 -6.1497912 -21.026799 1.5540132 1.0234117 -306.36587 0 1654900 -306.36589 -306.36589 -1.444836 -3.2496343 -0.4422774 -0.64259644 -306.36589 0 1655000 -306.36589 -306.36589 -1.8653495 -1.6274827 -0.41681673 -3.5517489 -306.36589 0 1655100 -306.3659 -306.3659 -0.0029970728 -0.086357056 0.18932086 -0.11195502 -306.3659 0 1655200 -306.3659 -306.3659 -0.00045127917 -0.00070832899 0.00029720183 -0.00094271035 -306.3659 0 1655300 -306.3659 -306.3659 -0.00012234328 -0.00012253944 -0.00014348473 -0.00010100569 -306.3659 0 1655400 -306.3659 -306.3659 -1.2215365e-07 -6.2747487e-06 8.8088516e-06 -2.9005639e-06 -306.3659 0 1655500 -306.3659 -306.3659 -7.0654046e-09 -1.7953912e-08 -1.4633103e-07 1.4308873e-07 -306.3659 0 1655600 -306.3659 -306.3659 -6.620559e-09 9.7444617e-09 -1.2237676e-08 -1.7368463e-08 -306.3659 0 1655642 -306.3659 -306.3659 -5.8346384e-09 -2.491897e-09 -5.1969031e-09 -9.8151151e-09 -306.3659 0 Loop time of 1.69211 on 1 procs for 951 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 = -306.360228971 -306.365895452 -306.365895452 Force two-norm initial, final = 0.770789 1.37866e-11 Force max component initial, final = 0.714549 1.16328e-11 Final line search alpha, max atom move = 1 1.16328e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4907 | 1.4907 | 1.4907 | 0.0 | 88.09 Neigh | 0.040426 | 0.040426 | 0.040426 | 0.0 | 2.39 Comm | 0.048371 | 0.048371 | 0.048371 | 0.0 | 2.86 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.05 Other | | 0.1116 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1655642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655642 -306.39901 -306.39901 -298.81393 -129.22671 -102.38752 -664.82756 -306.39901 0 1655700 -306.40542 -306.40542 60.147316 32.397769 65.327589 82.716589 -306.40542 0 1655800 -306.4059 -306.4059 -3.2793314 -2.1136094 -6.4772856 -1.2470992 -306.4059 0 1655900 -306.40591 -306.40591 0.91476941 0.18882677 2.7463737 -0.19089223 -306.40591 0 1656000 -306.40591 -306.40591 -0.87043078 -0.93776593 -0.72636536 -0.94716106 -306.40591 0 1656100 -306.40591 -306.40591 -0.017466583 -0.19247996 -0.20681033 0.34689054 -306.40591 0 1656200 -306.40591 -306.40591 -0.028804732 -0.15232435 -0.012226195 0.078136349 -306.40591 0 1656300 -306.40591 -306.40591 -0.00054241841 0.00071814908 0.015059951 -0.017405355 -306.40591 0 1656400 -306.40591 -306.40591 0.0001588135 -0.0013736442 0.0024271879 -0.00057710317 -306.40591 0 1656500 -306.40591 -306.40591 5.5508459e-07 5.0453984e-07 5.7790313e-07 5.8281081e-07 -306.40591 0 1656600 -306.40591 -306.40591 2.6536477e-09 1.6433298e-09 -7.0976505e-09 1.3415264e-08 -306.40591 0 1656608 -306.40591 -306.40591 2.5741403e-09 3.0144548e-09 -3.8952747e-10 5.0974936e-09 -306.40591 0 Loop time of 1.75745 on 1 procs for 966 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 = -306.399011799 -306.405911723 -306.405911723 Force two-norm initial, final = 0.844628 7.47453e-12 Force max component initial, final = 0.787426 6.03856e-12 Final line search alpha, max atom move = 1 6.03856e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4474 | 1.4474 | 1.4474 | 0.0 | 82.36 Neigh | 0.10618 | 0.10618 | 0.10618 | 0.0 | 6.04 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 2.91 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.06 Other | | 0.1514 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656608 -306.45003 -306.45003 -312.49898 -124.09436 -114.64067 -698.7619 -306.45003 0 1656700 -306.45755 -306.45755 -3.52545 -8.5809286 -8.4806775 6.4852559 -306.45755 0 1656800 -306.45762 -306.45762 7.1290787 4.7267339 9.0491847 7.6113177 -306.45762 0 1656900 -306.45763 -306.45763 0.92314245 1.0743705 1.8081009 -0.11304401 -306.45763 0 1657000 -306.45763 -306.45763 -0.25893953 -0.21560058 -0.2432526 -0.31796541 -306.45763 0 1657100 -306.45763 -306.45763 -0.0058606345 -0.0068451518 -0.0063786613 -0.0043580903 -306.45763 0 1657200 -306.45763 -306.45763 -1.1340586e-05 -1.3444482e-05 -1.7210675e-05 -3.3666016e-06 -306.45763 0 1657300 -306.45763 -306.45763 3.6258866e-08 7.4885514e-08 6.7092092e-09 2.7181874e-08 -306.45763 0 1657311 -306.45763 -306.45763 7.337874e-08 1.2121017e-07 1.2610161e-07 -2.7175559e-08 -306.45763 0 Loop time of 1.44042 on 1 procs for 703 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.45003331 -306.457627136 -306.457627136 Force two-norm initial, final = 0.887424 2.12018e-10 Force max component initial, final = 0.827158 1.49175e-10 Final line search alpha, max atom move = 1 1.49175e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 83.02 Neigh | 0.061081 | 0.061081 | 0.061081 | 0.0 | 4.24 Comm | 0.049188 | 0.049188 | 0.049188 | 0.0 | 3.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.1335 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1657311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657311 -306.51036 -306.51036 -311.77614 -117.18046 -121.90312 -696.24483 -306.51036 0 1657400 -306.51763 -306.51763 -1.503573 1.3989121 -4.4672043 -1.4424267 -306.51763 0 1657500 -306.51779 -306.51779 -0.67356681 -0.83819436 -0.30311334 -0.87939274 -306.51779 0 1657600 -306.51779 -306.51779 -0.55132622 -0.72884435 -0.42058473 -0.50454958 -306.51779 0 1657700 -306.51779 -306.51779 0.34512566 0.25570957 0.14349395 0.63617347 -306.51779 0 1657800 -306.51779 -306.51779 -0.0015908225 -0.097970097 0.02326941 0.069928219 -306.51779 0 1657900 -306.51779 -306.51779 -0.15832338 -0.2220713 -0.1449056 -0.10799325 -306.51779 0 1658000 -306.51779 -306.51779 0.083952073 0.10436687 -0.0023840117 0.14987336 -306.51779 0 1658100 -306.51779 -306.51779 8.6571765e-05 0.0001799157 0.00061875288 -0.00053895328 -306.51779 0 1658200 -306.51779 -306.51779 1.5991628e-05 1.1610107e-05 7.4776055e-05 -3.8411278e-05 -306.51779 0 1658300 -306.51779 -306.51779 4.4038915e-09 -1.5521813e-06 2.4529835e-06 -8.875905e-07 -306.51779 0 1658400 -306.51779 -306.51779 7.4421174e-09 3.2999812e-08 -2.5268161e-09 -8.1466438e-09 -306.51779 0 1658413 -306.51779 -306.51779 1.1810694e-08 -6.156387e-08 1.2616136e-08 8.4379815e-08 -306.51779 0 Loop time of 1.26865 on 1 procs for 1102 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 = -306.510357286 -306.517792287 -306.517792287 Force two-norm initial, final = 0.885138 1.29666e-10 Force max component initial, final = 0.823731 9.9854e-11 Final line search alpha, max atom move = 1 9.9854e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 83.31 Neigh | 0.076027 | 0.076027 | 0.076027 | 0.0 | 5.99 Comm | 0.027739 | 0.027739 | 0.027739 | 0.0 | 2.19 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.08 Other | | 0.1067 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1658413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658413 -306.57403 -306.57403 -294.98546 -109.64459 -125.66895 -649.64284 -306.57403 0 1658500 -306.58024 -306.58024 -93.020468 -50.804503 -140.99535 -87.261549 -306.58024 0 1658600 -306.58031 -306.58031 -1.8976989 -1.1919518 0.97375405 -5.4748989 -306.58031 0 1658700 -306.58032 -306.58032 1.9972756 1.7994325 1.8416581 2.3507362 -306.58032 0 1658800 -306.58032 -306.58032 0.66568728 0.45297724 0.27957772 1.2645069 -306.58032 0 1658900 -306.58032 -306.58032 0.071134678 0.023844493 0.30358544 -0.1140259 -306.58032 0 1659000 -306.58032 -306.58032 0.13628348 0.16354016 0.054587286 0.19072299 -306.58032 0 1659100 -306.58032 -306.58032 -0.077250895 -0.053111129 -0.081481243 -0.097160312 -306.58032 0 1659200 -306.58032 -306.58032 -0.00074483207 -0.0010023745 -0.00028832623 -0.00094379548 -306.58032 0 1659249 -306.58032 -306.58032 4.08297e-06 -3.9584028e-06 -7.738616e-06 2.3945929e-05 -306.58032 0 Loop time of 0.889009 on 1 procs for 836 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 = -306.574026238 -306.580316878 -306.580316878 Force two-norm initial, final = 0.828502 9.78474e-08 Force max component initial, final = 0.768211 2.83232e-08 Final line search alpha, max atom move = 1 2.83232e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69691 | 0.69691 | 0.69691 | 0.0 | 78.39 Neigh | 0.053802 | 0.053802 | 0.053802 | 0.0 | 6.05 Comm | 0.038282 | 0.038282 | 0.038282 | 0.0 | 4.31 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.08 Other | | 0.09914 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 118 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 : 1659249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659249 -306.63269 -306.63269 -261.86697 -106.12576 -126.54458 -552.93058 -306.63269 0 1659300 -306.63682 -306.63682 11.627742 10.967819 17.654062 6.2613459 -306.63682 0 1659400 -306.63705 -306.63705 -0.9931602 -0.90402554 -0.77595999 -1.2994951 -306.63705 0 1659500 -306.63706 -306.63706 0.5385583 -0.0067511184 0.94625015 0.67617585 -306.63706 0 1659600 -306.63706 -306.63706 0.60568803 0.90216279 0.64202146 0.27287983 -306.63706 0 1659700 -306.63706 -306.63706 -0.0051809548 -0.15463862 0.15160853 -0.012512774 -306.63706 0 1659800 -306.63706 -306.63706 0.00026702857 0.00043843836 0.00034704642 1.5600932e-05 -306.63706 0 1659900 -306.63706 -306.63706 0.00014323738 0.00010234667 0.00024589566 8.1469806e-05 -306.63706 0 1659932 -306.63706 -306.63706 2.8933973e-06 6.0325176e-06 -5.5600986e-06 8.2077729e-06 -306.63706 0 Loop time of 0.881654 on 1 procs for 683 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 = -306.632693446 -306.637058838 -306.637058838 Force two-norm initial, final = 0.711788 1.95152e-08 Force max component initial, final = 0.653564 9.70354e-09 Final line search alpha, max atom move = 1 9.70354e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73435 | 0.73435 | 0.73435 | 0.0 | 83.29 Neigh | 0.045164 | 0.045164 | 0.045164 | 0.0 | 5.12 Comm | 0.020366 | 0.020366 | 0.020366 | 0.0 | 2.31 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.07 Other | | 0.08104 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1659932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659932 -306.67747 -306.67747 -211.71308 -105.53573 -121.855 -407.7485 -306.67747 0 1660000 -306.67965 -306.67965 -5.8023843 15.088973 -38.990976 6.4948499 -306.67965 0 1660100 -306.67971 -306.67971 0.11705996 0.091025225 0.24165943 0.01849522 -306.67971 0 1660200 -306.67971 -306.67971 0.2183521 0.14823927 0.24438882 0.26242821 -306.67971 0 1660300 -306.67972 -306.67972 -0.011284991 -0.025570122 -0.11870066 0.1104158 -306.67972 0 1660400 -306.67972 -306.67972 -0.0048470592 0.016582959 -0.011582572 -0.019541564 -306.67972 0 1660500 -306.67972 -306.67972 0.0017279549 0.020115816 0.0081654841 -0.023097435 -306.67972 0 1660600 -306.67972 -306.67972 -0.00077663087 -0.00084694217 -0.00077125823 -0.0007116922 -306.67972 0 1660700 -306.67972 -306.67972 5.3729217e-07 -2.8700355e-06 3.6599334e-06 8.2197856e-07 -306.67972 0 1660800 -306.67972 -306.67972 -1.7925309e-08 -2.0935091e-08 -1.9077455e-08 -1.3763382e-08 -306.67972 0 1660808 -306.67972 -306.67972 3.1254666e-08 3.123634e-08 3.0480986e-08 3.2046673e-08 -306.67972 0 Loop time of 1.55058 on 1 procs for 876 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 = -306.677468895 -306.679715275 -306.679715275 Force two-norm initial, final = 0.538785 6.87026e-11 Force max component initial, final = 0.481787 3.787e-11 Final line search alpha, max atom move = 1 3.787e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3151 | 1.3151 | 1.3151 | 0.0 | 84.81 Neigh | 0.065054 | 0.065054 | 0.065054 | 0.0 | 4.20 Comm | 0.03548 | 0.03548 | 0.03548 | 0.0 | 2.29 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Other | | 0.1339 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 82 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 : 1660808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660808 -306.70172 -306.70172 -145.79352 -100.55861 -109.05076 -227.7712 -306.70172 0 1660900 -306.70237 -306.70237 -1.1203218 -2.5500382 -0.5331617 -0.27776556 -306.70237 0 1661000 -306.70238 -306.70238 1.0889185 0.93856986 0.34567845 1.9825072 -306.70238 0 1661100 -306.70238 -306.70238 0.52885153 1.4670805 0.54028888 -0.42081482 -306.70238 0 1661200 -306.70238 -306.70238 0.22430732 0.28495167 0.23433626 0.15363403 -306.70238 0 1661300 -306.70238 -306.70238 0.0018646646 0.0024815552 0.0014740808 0.001638358 -306.70238 0 1661367 -306.70238 -306.70238 -0.00025949521 -0.0002550844 -0.0002637342 -0.00025966703 -306.70238 0 Loop time of 0.870671 on 1 procs for 559 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 = -306.701720709 -306.702377517 -306.702377517 Force two-norm initial, final = 0.330846 6.26592e-07 Force max component initial, final = 0.269057 3.11486e-07 Final line search alpha, max atom move = 1 3.11486e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75426 | 0.75426 | 0.75426 | 0.0 | 86.63 Neigh | 0.04151 | 0.04151 | 0.04151 | 0.0 | 4.77 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 3.22 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.04624 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1661367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661367 -306.70342 -306.70342 -67.553767 -78.693963 -88.773081 -35.194256 -306.70342 0 1661400 -306.70346 -306.70346 0.12305121 0.29809149 -1.5886222 1.6596843 -306.70346 0 1661500 -306.70347 -306.70347 -0.81658177 -0.54305265 -1.0261822 -0.88051042 -306.70347 0 1661600 -306.70347 -306.70347 -0.59338706 -0.34260579 -0.55345691 -0.88409846 -306.70347 0 1661700 -306.70347 -306.70347 -0.70672516 -0.66648465 -0.99248754 -0.46120329 -306.70347 0 1661800 -306.70347 -306.70347 0.090382312 0.030207959 0.074489243 0.16644973 -306.70347 0 1661900 -306.70347 -306.70347 0.07947543 0.092286017 0.16505239 -0.018912118 -306.70347 0 1662000 -306.70347 -306.70347 0.15788307 0.15900383 0.15416495 0.16048044 -306.70347 0 1662100 -306.70347 -306.70347 -0.2121097 -0.15425053 -0.39494392 -0.087134656 -306.70347 0 1662200 -306.70347 -306.70347 -0.0024805341 0.023497811 0.0030134113 -0.033952825 -306.70347 0 1662206 -306.70347 -306.70347 -0.0095646418 -0.0076096475 -0.0052150594 -0.015869218 -306.70347 0 Loop time of 0.962128 on 1 procs for 839 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 = -306.703420515 -306.703467905 -306.703467905 Force two-norm initial, final = 0.147553 2.56994e-05 Force max component initial, final = 0.104845 1.87402e-05 Final line search alpha, max atom move = 1 1.87402e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82632 | 0.82632 | 0.82632 | 0.0 | 85.88 Neigh | 0.0049605 | 0.0049605 | 0.0049605 | 0.0 | 0.52 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 2.15 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.08 Other | | 0.1092 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662206 -306.68539 -306.68539 28.556131 -6.4173793 -61.73334 153.81911 -306.68539 0 1662300 -306.68579 -306.68579 3.4727178 2.885224 3.1070755 4.4258539 -306.68579 0 1662400 -306.68579 -306.68579 0.073179783 -0.012817108 0.1260697 0.10628676 -306.68579 0 1662500 -306.68579 -306.68579 0.015910365 0.014081057 0.012648456 0.021001581 -306.68579 0 1662600 -306.68579 -306.68579 -2.380054e-05 -0.0010631056 0.0006509456 0.00034075839 -306.68579 0 1662700 -306.68579 -306.68579 2.1311473e-06 1.9911963e-06 2.0936753e-06 2.3085702e-06 -306.68579 0 1662800 -306.68579 -306.68579 1.3505236e-08 1.3415942e-08 1.3176991e-08 1.3922775e-08 -306.68579 0 1662855 -306.68579 -306.68579 2.2901331e-09 2.0807889e-09 4.3566387e-09 4.3297171e-10 -306.68579 0 Loop time of 0.834411 on 1 procs for 649 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 = -306.685386377 -306.685789664 -306.685789664 Force two-norm initial, final = 0.207032 7.53037e-12 Force max component initial, final = 0.181652 5.14582e-12 Final line search alpha, max atom move = 1 5.14582e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72301 | 0.72301 | 0.72301 | 0.0 | 86.65 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.23 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 2.16 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.08 Other | | 0.07396 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1662855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662855 -306.65346 -306.65346 130.64971 113.17082 -32.240627 311.01895 -306.65346 0 1662900 -306.65472 -306.65472 7.0959401 9.4656203 6.635962 5.1862381 -306.65472 0 1663000 -306.65477 -306.65477 2.1780305 0.72034093 2.7972924 3.0164582 -306.65477 0 1663100 -306.65477 -306.65477 1.9464656 3.0752842 1.6994561 1.0646564 -306.65477 0 1663200 -306.65477 -306.65477 1.2813516 1.9087101 1.7829815 0.15236315 -306.65477 0 1663300 -306.65478 -306.65478 1.0637491 0.29791295 1.4492269 1.4441074 -306.65478 0 1663400 -306.65478 -306.65478 -0.003463197 -0.002410008 -0.0064135309 -0.0015660522 -306.65478 0 1663443 -306.65478 -306.65478 0.00086239173 -0.0063304668 0.010211318 -0.0012936764 -306.65478 0 Loop time of 0.808384 on 1 procs for 588 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 = -306.653462719 -306.654776344 -306.654776344 Force two-norm initial, final = 0.410416 1.43863e-05 Force max component initial, final = 0.367309 1.20639e-05 Final line search alpha, max atom move = 1 1.20639e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67146 | 0.67146 | 0.67146 | 0.0 | 83.06 Neigh | 0.036179 | 0.036179 | 0.036179 | 0.0 | 4.48 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 2.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.08 Other | | 0.08257 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1663443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663443 -306.68596 -306.68596 -141.18819 -27.082728 -83.869096 -312.61275 -306.68596 0 1663500 -306.68731 -306.68731 8.1800165 15.828674 3.5826458 5.1287291 -306.68731 0 1663600 -306.68736 -306.68736 0.65017321 0.9643969 0.35220832 0.63391441 -306.68736 0 1663700 -306.68736 -306.68736 0.077487924 0.096970091 0.082862778 0.052630904 -306.68736 0 1663800 -306.68736 -306.68736 1.2658906e-06 0.00093597381 0.00099326104 -0.0019254372 -306.68736 0 1663900 -306.68736 -306.68736 2.490862e-08 -1.329238e-07 1.8226381e-07 2.5385851e-08 -306.68736 0 1663943 -306.68736 -306.68736 2.5997501e-07 2.6443874e-07 2.0931108e-07 3.0617522e-07 -306.68736 0 Loop time of 0.853598 on 1 procs for 500 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.685962763 -306.687356527 -306.687356527 Force two-norm initial, final = 0.401812 5.63668e-10 Force max component initial, final = 0.369252 3.61697e-10 Final line search alpha, max atom move = 1 3.61697e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73524 | 0.73524 | 0.73524 | 0.0 | 86.13 Neigh | 0.036935 | 0.036935 | 0.036935 | 0.0 | 4.33 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 1.66 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.05 Other | | 0.06667 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663943 -306.64663 -306.64663 224.21888 249.22446 15.655771 407.77641 -306.64663 0 1664000 -306.64858 -306.64858 0.47269057 -4.8110616 3.0993747 3.1297586 -306.64858 0 1664100 -306.6487 -306.6487 -0.065111367 -0.013772697 -0.042117255 -0.13944415 -306.6487 0 1664200 -306.6487 -306.6487 -0.019105735 0.044148975 -0.013332513 -0.088133667 -306.6487 0 1664300 -306.6487 -306.6487 0.034048308 0.057552632 0.0077879327 0.036804358 -306.6487 0 1664400 -306.6487 -306.6487 0.0011315216 0.0012988177 0.0013338537 0.00076189348 -306.6487 0 1664450 -306.6487 -306.6487 2.1820796e-05 -1.1821355e-05 0.0001011871 -2.3903362e-05 -306.6487 0 Loop time of 0.985683 on 1 procs for 507 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 = -306.646628967 -306.648703384 -306.648703384 Force two-norm initial, final = 0.583638 1.78964e-07 Force max component initial, final = 0.481568 1.19561e-07 Final line search alpha, max atom move = 1 1.19561e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79147 | 0.79147 | 0.79147 | 0.0 | 80.30 Neigh | 0.067487 | 0.067487 | 0.067487 | 0.0 | 6.85 Comm | 0.027022 | 0.027022 | 0.027022 | 0.0 | 2.74 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.05 Other | | 0.0991 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1664450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664450 -306.60367 -306.60367 275.11201 333.4675 28.361993 463.50654 -306.60367 0 1664500 -306.60612 -306.60612 -62.530256 -94.561995 -28.622701 -64.406071 -306.60612 0 1664600 -306.60624 -306.60624 -1.3406494 -1.3756856 -1.7591874 -0.88707502 -306.60624 0 1664700 -306.60624 -306.60624 0.0076036501 -0.74233759 0.4507931 0.31435544 -306.60624 0 1664800 -306.60624 -306.60624 0.00092224376 0.0071085748 0.012670239 -0.017012083 -306.60624 0 1664900 -306.60624 -306.60624 0.00029756007 0.00048518625 0.00095645354 -0.0005489596 -306.60624 0 1664940 -306.60624 -306.60624 -0.0004053415 -0.00013736844 -0.00047271451 -0.00060594155 -306.60624 0 Loop time of 0.907545 on 1 procs for 490 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.603665569 -306.606242176 -306.606242176 Force two-norm initial, final = 0.694189 9.37384e-07 Force max component initial, final = 0.547534 7.1578e-07 Final line search alpha, max atom move = 1 7.1578e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71455 | 0.71455 | 0.71455 | 0.0 | 78.73 Neigh | 0.056 | 0.056 | 0.056 | 0.0 | 6.17 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 3.21 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.05 Other | | 0.1073 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664940 -306.56164 -306.56164 288.89788 360.7961 35.699572 470.19797 -306.56164 0 1665000 -306.5641 -306.5641 3.8583644 3.1394019 -0.99352009 9.4292113 -306.5641 0 1665100 -306.56417 -306.56417 -0.46984168 -0.56292384 -0.93108563 0.084484445 -306.56417 0 1665200 -306.56417 -306.56417 -0.72488594 -0.66715196 -0.7094746 -0.79803125 -306.56417 0 1665300 -306.56417 -306.56417 -0.11676809 -0.062393482 -0.34564616 0.057735362 -306.56417 0 1665400 -306.56417 -306.56417 -1.5034037e-05 -2.6408753e-05 4.6003318e-05 -6.4696675e-05 -306.56417 0 1665500 -306.56417 -306.56417 -9.8851347e-06 -9.2541464e-06 -9.9642473e-06 -1.043701e-05 -306.56417 0 1665600 -306.56417 -306.56417 9.2953873e-08 1.7171968e-07 1.1690488e-07 -9.7629421e-09 -306.56417 0 1665700 -306.56417 -306.56417 -7.5672777e-09 1.8183729e-08 -3.7082512e-08 -3.8030501e-09 -306.56417 0 1665732 -306.56417 -306.56417 -1.7008635e-09 -1.6876312e-09 -1.5557671e-09 -1.8591924e-09 -306.56417 0 Loop time of 1.47226 on 1 procs for 792 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 = -306.561642576 -306.564170625 -306.564170625 Force two-norm initial, final = 0.718154 5.78453e-12 Force max component initial, final = 0.555631 2.19704e-12 Final line search alpha, max atom move = 1 2.19704e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 86.96 Neigh | 0.060744 | 0.060744 | 0.060744 | 0.0 | 4.13 Comm | 0.034511 | 0.034511 | 0.034511 | 0.0 | 2.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.05 Other | | 0.09583 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1665732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665732 -306.52351 -306.52351 271.47441 334.8861 35.83093 443.70622 -306.52351 0 1665800 -306.52549 -306.52549 -16.807393 2.8370981 -33.150878 -20.108399 -306.52549 0 1665900 -306.52559 -306.52559 4.9139028 4.8954465 4.8546579 4.9916041 -306.52559 0 1666000 -306.5256 -306.5256 0.27029926 0.29908921 0.30619161 0.20561694 -306.5256 0 1666100 -306.5256 -306.5256 -1.3984622e-05 -0.018530261 0.0071915907 0.011296717 -306.5256 0 1666200 -306.5256 -306.5256 -0.0025176896 -0.002393981 -0.0012232417 -0.0039358461 -306.5256 0 1666300 -306.5256 -306.5256 -2.8049788e-06 -2.5463411e-06 -4.6582806e-06 -1.2103148e-06 -306.5256 0 1666400 -306.5256 -306.5256 3.0809786e-08 2.2406824e-08 -4.5473778e-08 1.1549631e-07 -306.5256 0 1666500 -306.5256 -306.5256 9.411178e-09 1.2819217e-09 3.8107099e-08 -1.1155487e-08 -306.5256 0 1666549 -306.5256 -306.5256 -5.2492065e-08 -1.0463456e-07 -8.0112889e-09 -4.4830341e-08 -306.5256 0 Loop time of 0.886887 on 1 procs for 817 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 = -306.523513235 -306.525596012 -306.525596012 Force two-norm initial, final = 0.671296 1.3911e-10 Force max component initial, final = 0.524524 1.23703e-10 Final line search alpha, max atom move = 1 1.23703e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76641 | 0.76641 | 0.76641 | 0.0 | 86.42 Neigh | 0.040139 | 0.040139 | 0.040139 | 0.0 | 4.53 Comm | 0.0201 | 0.0201 | 0.0201 | 0.0 | 2.27 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.0593 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1666549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666549 -306.49125 -306.49125 231.86567 266.19048 30.138944 399.26758 -306.49125 0 1666600 -306.49261 -306.49261 -15.698476 -16.473619 -16.889416 -13.732392 -306.49261 0 1666700 -306.49273 -306.49273 3.8277647 -0.84995788 3.8016074 8.5316446 -306.49273 0 1666800 -306.49273 -306.49273 0.66690812 0.2073306 1.474071 0.31932273 -306.49273 0 1666900 -306.49273 -306.49273 0.53996536 0.7669002 0.19804947 0.65494641 -306.49273 0 1667000 -306.49273 -306.49273 -0.0024089065 0.0024497343 -0.002686772 -0.0069896818 -306.49273 0 1667100 -306.49273 -306.49273 -0.00042707699 -0.00032566652 -0.00051782629 -0.00043773815 -306.49273 0 1667200 -306.49273 -306.49273 -1.1681929e-05 -3.6123551e-05 -1.5547364e-05 1.6625129e-05 -306.49273 0 1667248 -306.49273 -306.49273 -2.8574496e-08 -2.0939859e-07 9.854406e-08 2.5131045e-08 -306.49273 0 Loop time of 1.1068 on 1 procs for 699 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 = -306.491251887 -306.492731633 -306.492731633 Force two-norm initial, final = 0.57702 5.32042e-10 Force max component initial, final = 0.472168 2.47661e-10 Final line search alpha, max atom move = 1 2.47661e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91884 | 0.91884 | 0.91884 | 0.0 | 83.02 Neigh | 0.055207 | 0.055207 | 0.055207 | 0.0 | 4.99 Comm | 0.040445 | 0.040445 | 0.040445 | 0.0 | 3.65 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.06 Other | | 0.09143 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1667248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667248 -306.46615 -306.46615 174.7484 162.85814 22.37407 339.013 -306.46615 0 1667300 -306.46692 -306.46692 9.5426262 -39.127486 50.524743 17.230621 -306.46692 0 1667400 -306.46702 -306.46702 -1.3606115 -1.7241855 -2.2490159 -0.10863303 -306.46702 0 1667500 -306.46703 -306.46703 0.046525486 0.12120563 -0.12098566 0.13935649 -306.46703 0 1667600 -306.46703 -306.46703 -0.00080468279 0.0029343618 -0.070857298 0.065508888 -306.46703 0 1667700 -306.46703 -306.46703 -0.00014216693 0.0021807569 -0.0023054421 -0.00030181564 -306.46703 0 1667800 -306.46703 -306.46703 -7.6750667e-05 -0.00049754925 0.00032288638 -5.5589129e-05 -306.46703 0 1667900 -306.46703 -306.46703 -9.3390021e-06 -8.6395639e-06 -1.2029188e-05 -7.3482544e-06 -306.46703 0 1668000 -306.46703 -306.46703 -5.0689806e-09 -1.882698e-07 -3.2594721e-07 4.9901007e-07 -306.46703 0 1668069 -306.46703 -306.46703 -2.8353626e-09 -5.1286483e-09 1.6409695e-09 -5.0184089e-09 -306.46703 0 Loop time of 0.875216 on 1 procs for 821 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 = -306.466149814 -306.467026164 -306.467026164 Force two-norm initial, final = 0.450033 1.89746e-11 Force max component initial, final = 0.401048 6.06816e-12 Final line search alpha, max atom move = 1 6.06816e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74854 | 0.74854 | 0.74854 | 0.0 | 85.53 Neigh | 0.027205 | 0.027205 | 0.027205 | 0.0 | 3.11 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 2.44 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.09 Other | | 0.0772 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1668069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668069 -306.44861 -306.44861 96.325637 26.028622 13.891792 249.0565 -306.44861 0 1668100 -306.44888 -306.44888 -19.821424 -33.924099 -38.978813 13.438639 -306.44888 0 1668200 -306.44898 -306.44898 4.1682851 9.2624325 2.2654316 0.97699115 -306.44898 0 1668300 -306.44898 -306.44898 0.44016114 0.53281895 -0.14843812 0.9361026 -306.44898 0 1668400 -306.44898 -306.44898 0.63312898 0.32590493 -0.042266239 1.6157482 -306.44898 0 1668500 -306.44898 -306.44898 0.10059788 0.2590847 0.23041902 -0.18771008 -306.44898 0 1668600 -306.44898 -306.44898 0.048834489 0.1562905 -0.030399303 0.020612274 -306.44898 0 1668650 -306.44898 -306.44898 0.02755725 -0.011135413 0.040529556 0.053277606 -306.44898 0 Loop time of 0.825832 on 1 procs for 581 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 = -306.448610397 -306.448982142 -306.448982142 Force two-norm initial, final = 0.298359 8.11967e-05 Force max component initial, final = 0.294712 6.30346e-05 Final line search alpha, max atom move = 1 6.30346e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72869 | 0.72869 | 0.72869 | 0.0 | 88.24 Neigh | 0.034767 | 0.034767 | 0.034767 | 0.0 | 4.21 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 1.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.06 Other | | 0.0454 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1668650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668650 -306.43812 -306.43812 3.6361304 -127.13347 5.7178796 132.32399 -306.43812 0 1668700 -306.43828 -306.43828 -8.7967575 -6.4833567 -9.7333842 -10.173532 -306.43828 0 1668800 -306.43829 -306.43829 -0.57967847 0.90082465 -1.5229805 -1.1168795 -306.43829 0 1668900 -306.43829 -306.43829 0.0804688 0.14343291 -0.11863345 0.21660694 -306.43829 0 1669000 -306.43829 -306.43829 0.03809068 0.043084706 0.035227282 0.035960052 -306.43829 0 1669100 -306.43829 -306.43829 6.4355525e-06 -2.6021644e-05 -2.8443247e-05 7.3771549e-05 -306.43829 0 1669200 -306.43829 -306.43829 -4.0374905e-06 -1.0460272e-05 2.5795334e-06 -4.2317333e-06 -306.43829 0 1669290 -306.43829 -306.43829 -3.8281475e-08 -4.7371206e-08 -7.0253094e-08 2.7798738e-09 -306.43829 0 Loop time of 1.11684 on 1 procs for 640 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 = -306.438124238 -306.43828985 -306.43828985 Force two-norm initial, final = 0.220406 1.01168e-10 Force max component initial, final = 0.156606 8.31448e-11 Final line search alpha, max atom move = 1 8.31448e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98499 | 0.98499 | 0.98499 | 0.0 | 88.19 Neigh | 0.011287 | 0.011287 | 0.011287 | 0.0 | 1.01 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 1.40 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.05 Other | | 0.1042 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1669290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669290 -306.43413 -306.43413 -85.425016 -263.1294 -1.4528953 8.3072495 -306.43413 0 1669300 -306.43447 -306.43447 -16.838306 9.0436485 -33.844393 -25.714174 -306.43447 0 1669400 -306.43452 -306.43452 1.3234525 1.4388382 2.5583909 -0.026871487 -306.43452 0 1669500 -306.43453 -306.43453 0.7399336 0.50096312 0.33837044 1.3804672 -306.43453 0 1669600 -306.43453 -306.43453 1.0338459 0.67260629 0.48399581 1.9449355 -306.43453 0 1669700 -306.43453 -306.43453 0.0060497641 0.010938454 0.025253162 -0.018042324 -306.43453 0 1669800 -306.43453 -306.43453 -0.012095027 -0.012182167 -0.017780454 -0.0063224595 -306.43453 0 1669900 -306.43453 -306.43453 -0.00025916372 -8.6776838e-05 -0.00054693616 -0.00014377815 -306.43453 0 1670000 -306.43453 -306.43453 2.5842321e-05 3.2185669e-05 2.3340787e-05 2.2000508e-05 -306.43453 0 1670100 -306.43453 -306.43453 -7.9757678e-09 -1.4708445e-08 -2.7463922e-09 -6.4724667e-09 -306.43453 0 1670119 -306.43453 -306.43453 -5.4563729e-08 -5.2284103e-08 -6.6827203e-08 -4.4579881e-08 -306.43453 0 Loop time of 1.45525 on 1 procs for 829 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 = -306.434131592 -306.434527181 -306.434527181 Force two-norm initial, final = 0.318976 1.17551e-10 Force max component initial, final = 0.311419 7.90698e-11 Final line search alpha, max atom move = 1 7.90698e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 86.56 Neigh | 0.024622 | 0.024622 | 0.024622 | 0.0 | 1.69 Comm | 0.032439 | 0.032439 | 0.032439 | 0.0 | 2.23 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.1375 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 20 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 : 1670119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670119 -306.43661 -306.43661 -156.01309 -353.14435 -6.8170559 -108.07786 -306.43661 0 1670200 -306.43759 -306.43759 -0.73560463 -0.31343498 -0.14347133 -1.7499076 -306.43759 0 1670300 -306.4376 -306.4376 0.64828935 0.84428566 0.20451233 0.89607006 -306.4376 0 1670400 -306.4376 -306.4376 0.33187103 0.33028233 0.18220368 0.48312708 -306.4376 0 1670500 -306.43761 -306.43761 1.0316287 0.90477779 1.0908663 1.0992421 -306.43761 0 1670600 -306.43761 -306.43761 -0.009274746 0.08985492 0.0013595461 -0.1190387 -306.43761 0 1670700 -306.43761 -306.43761 0.025499752 0.032619901 0.038779835 0.0050995203 -306.43761 0 1670800 -306.43761 -306.43761 -0.00035727829 9.2240301e-06 8.0400312e-05 -0.0011614592 -306.43761 0 1670900 -306.43761 -306.43761 1.2933665e-08 -1.1678873e-07 -1.4996251e-07 3.0555224e-07 -306.43761 0 1671000 -306.43761 -306.43761 -6.7139963e-08 -1.1211205e-07 -7.4136973e-08 -1.517087e-08 -306.43761 0 1671100 -306.43761 -306.43761 -1.7089993e-09 -4.9752275e-09 3.2225418e-09 -3.3743122e-09 -306.43761 0 1671129 -306.43761 -306.43761 -5.8922512e-09 -1.2005737e-08 7.2577635e-10 -6.3967927e-09 -306.43761 0 Loop time of 1.8163 on 1 procs for 1010 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 = -306.436612846 -306.437605688 -306.437605688 Force two-norm initial, final = 0.447738 1.66766e-11 Force max component initial, final = 0.417891 1.42088e-11 Final line search alpha, max atom move = 1 1.42088e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 83.25 Neigh | 0.033496 | 0.033496 | 0.033496 | 0.0 | 1.84 Comm | 0.082164 | 0.082164 | 0.082164 | 0.0 | 4.52 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.05 Other | | 0.1875 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1671129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671129 -306.44576 -306.44576 -197.30785 -378.96071 -8.3068801 -204.65596 -306.44576 0 1671200 -306.44742 -306.44742 -11.323356 4.4309966 -32.632131 -5.7689347 -306.44742 0 1671300 -306.44747 -306.44747 -1.3262349 -0.71950037 -0.63238609 -2.6268182 -306.44747 0 1671400 -306.44747 -306.44747 -2.3141985 -1.1225313 -2.910988 -2.9090764 -306.44747 0 1671500 -306.44747 -306.44747 1.7506305 1.6265955 1.5324508 2.0928452 -306.44747 0 1671600 -306.44747 -306.44747 0.85851653 0.59553321 1.0399289 0.94008747 -306.44747 0 1671698 -306.44747 -306.44747 -0.0034506785 -0.0032155487 -0.0038025685 -0.0033339183 -306.44747 0 Loop time of 1.02192 on 1 procs for 569 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 = -306.44576303 -306.447468322 -306.447468322 Force two-norm initial, final = 0.522852 9.14525e-06 Force max component initial, final = 0.448309 4.49531e-06 Final line search alpha, max atom move = 1 4.49531e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91509 | 0.91509 | 0.91509 | 0.0 | 89.55 Neigh | 0.0070431 | 0.0070431 | 0.0070431 | 0.0 | 0.69 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 1.42 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.05 Other | | 0.08463 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1671698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671698 -306.46112 -306.46112 -201.25717 -333.53749 -5.3598123 -264.87421 -306.46112 0 1671700 -306.46124 -306.46124 -35.339082 -0.7705473 -90.028988 -15.217709 -306.46124 0 1671800 -306.46322 -306.46322 -1.379829 -2.5616465 0.36758718 -1.9454278 -306.46322 0 1671900 -306.46324 -306.46324 -0.18160708 -0.094585143 -0.31389893 -0.13633718 -306.46324 0 1672000 -306.46324 -306.46324 -0.35703648 -0.27434293 -0.24320638 -0.55356011 -306.46324 0 1672100 -306.46324 -306.46324 -0.26829024 -0.44897621 0.020520318 -0.37641483 -306.46324 0 1672200 -306.46324 -306.46324 -0.052643938 -0.091287733 -0.070198672 0.0035545914 -306.46324 0 1672300 -306.46324 -306.46324 -0.11175168 -0.14533739 -0.073863609 -0.11605404 -306.46324 0 1672400 -306.46324 -306.46324 -0.091259018 -0.10990793 -0.10634042 -0.057528704 -306.46324 0 1672500 -306.46324 -306.46324 0.00084700234 0.0014968581 -0.0061006632 0.0071448121 -306.46324 0 1672600 -306.46324 -306.46324 0.00051838088 0.00051508493 0.00077547553 0.00026458219 -306.46324 0 1672700 -306.46324 -306.46324 -5.4655059e-06 -1.3865747e-06 -8.0672276e-06 -6.9427154e-06 -306.46324 0 1672800 -306.46324 -306.46324 3.9173153e-07 3.8542012e-07 4.0067863e-07 3.8909584e-07 -306.46324 0 1672806 -306.46324 -306.46324 1.8653221e-07 1.9256193e-07 1.8336888e-07 1.8366582e-07 -306.46324 0 Loop time of 1.91035 on 1 procs for 1108 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 = -306.461115731 -306.4632412 -306.4632412 Force two-norm initial, final = 0.518702 4.1406e-10 Force max component initial, final = 0.394415 2.2768e-10 Final line search alpha, max atom move = 1 2.2768e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6192 | 1.6192 | 1.6192 | 0.0 | 84.76 Neigh | 0.027336 | 0.027336 | 0.027336 | 0.0 | 1.43 Comm | 0.077821 | 0.077821 | 0.077821 | 0.0 | 4.07 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.06 Other | | 0.1846 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672806 -306.48034 -306.48034 -165.13284 -226.09452 0.41128803 -269.71529 -306.48034 0 1672900 -306.48218 -306.48218 -3.3353623 -3.4297038 -3.3848171 -3.1915661 -306.48218 0 1673000 -306.48221 -306.48221 0.11125758 0.18949668 0.24977022 -0.10549417 -306.48221 0 1673100 -306.48221 -306.48221 0.034268933 -0.093934308 0.10038402 0.096357087 -306.48221 0 1673200 -306.48221 -306.48221 0.00076720127 -0.0020432122 0.00078932639 0.0035554896 -306.48221 0 1673270 -306.48221 -306.48221 -0.000670214 -0.00040650978 -0.0004688208 -0.0011353114 -306.48221 0 Loop time of 1.01922 on 1 procs for 464 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 = -306.480343697 -306.482213106 -306.482213106 Force two-norm initial, final = 0.431143 3.3658e-06 Force max component initial, final = 0.318802 1.34207e-06 Final line search alpha, max atom move = 1 1.34207e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75676 | 0.75676 | 0.75676 | 0.0 | 74.25 Neigh | 0.10195 | 0.10195 | 0.10195 | 0.0 | 10.00 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 1.56 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.05 Other | | 0.1441 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1673270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673270 -306.49838 -306.49838 -92.464601 -86.575407 13.474341 -204.29274 -306.49838 0 1673300 -306.49922 -306.49922 -26.544496 -28.219146 -25.333346 -26.080998 -306.49922 0 1673400 -306.49935 -306.49935 -5.8698388 -7.5668105 -4.2525106 -5.7901953 -306.49935 0 1673500 -306.49935 -306.49935 0.38158059 0.25525728 0.44461354 0.44487096 -306.49935 0 1673600 -306.49935 -306.49935 0.90924158 -0.023658479 1.2386984 1.5126849 -306.49935 0 1673700 -306.49935 -306.49935 -0.2754802 -0.37190661 -0.48025827 0.025724292 -306.49935 0 1673800 -306.49935 -306.49935 -0.10239953 -0.019349774 -0.17290759 -0.11494123 -306.49935 0 1673900 -306.49935 -306.49935 -0.22277486 -0.055077947 -0.16329233 -0.44995431 -306.49935 0 1674000 -306.49935 -306.49935 -0.1387411 -0.13901487 -0.1371185 -0.14008992 -306.49935 0 1674100 -306.49935 -306.49935 0.01220078 0.04757915 0.058213128 -0.069189937 -306.49935 0 1674200 -306.49935 -306.49935 0.022094107 0.016896601 0.023751705 0.025634015 -306.49935 0 1674300 -306.49935 -306.49935 0.00011847192 -0.0020543078 -0.0031396612 0.0055493847 -306.49935 0 1674400 -306.49935 -306.49935 -0.00093279768 -0.0010127527 -0.00087818301 -0.00090745737 -306.49935 0 1674500 -306.49935 -306.49935 1.6438509e-06 -6.5461549e-07 7.5479954e-05 -6.9893786e-05 -306.49935 0 1674600 -306.49935 -306.49935 1.4792843e-07 2.1894897e-07 1.1774368e-07 1.0709263e-07 -306.49935 0 1674628 -306.49935 -306.49935 2.1423672e-07 8.9340428e-08 3.2935171e-07 2.2401804e-07 -306.49935 0 Loop time of 1.60422 on 1 procs for 1358 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 = -306.498376145 -306.499353468 -306.499353468 Force two-norm initial, final = 0.275023 4.90186e-10 Force max component initial, final = 0.241378 3.88975e-10 Final line search alpha, max atom move = 1 3.88975e-10 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 83.56 Neigh | 0.067057 | 0.067057 | 0.067057 | 0.0 | 4.18 Comm | 0.060999 | 0.060999 | 0.060999 | 0.0 | 3.80 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.02 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.09 Other | | 0.1341 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 59 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 : 1674628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674628 -306.50808 -306.50808 0.12393294 35.938823 35.611326 -71.17835 -306.50808 0 1674700 -306.50823 -306.50823 -0.26941219 1.8336202 -0.74423651 -1.8976202 -306.50823 0 1674800 -306.50823 -306.50823 1.77097 1.6386604 1.7413471 1.9329025 -306.50823 0 1674900 -306.50823 -306.50823 0.50279557 0.84000976 0.78716921 -0.11879224 -306.50823 0 1675000 -306.50823 -306.50823 0.18266298 0.1896349 0.20972102 0.14863301 -306.50823 0 1675100 -306.50823 -306.50823 0.0012372867 0.010547538 -0.00067418793 -0.0061614902 -306.50823 0 1675137 -306.50823 -306.50823 6.2254329e-06 8.803195e-06 6.2214995e-05 -5.2341891e-05 -306.50823 0 Loop time of 0.53802 on 1 procs for 509 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 = -306.50808174 -306.508232913 -306.508232913 Force two-norm initial, final = 0.107974 8.74562e-07 Force max component initial, final = 0.0840787 1.87575e-07 Final line search alpha, max atom move = 1 1.87575e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47467 | 0.47467 | 0.47467 | 0.0 | 88.23 Neigh | 0.0069523 | 0.0069523 | 0.0069523 | 0.0 | 1.29 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 2.50 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.04232 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1675137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675137 -306.50355 -306.50355 91.311724 107.78997 60.677821 105.46738 -306.50355 0 1675200 -306.50381 -306.50381 2.0363691 -0.81049477 4.2594979 2.6601042 -306.50381 0 1675300 -306.50383 -306.50383 0.18503091 0.37623197 -0.75674885 0.93560961 -306.50383 0 1675400 -306.50383 -306.50383 -0.16881021 -0.15449905 -0.19225645 -0.15967513 -306.50383 0 1675500 -306.50383 -306.50383 8.8835504e-07 0.00056985016 -0.00014214966 -0.00042503543 -306.50383 0 1675600 -306.50383 -306.50383 2.0975097e-05 2.8760712e-05 1.9242166e-05 1.4922413e-05 -306.50383 0 1675700 -306.50383 -306.50383 4.6219412e-09 8.2524445e-09 2.7777918e-09 2.8355871e-09 -306.50383 0 1675782 -306.50383 -306.50383 3.3101702e-10 5.6432046e-10 1.1613329e-09 -7.3260225e-10 -306.50383 0 Loop time of 0.83934 on 1 procs for 645 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 = -306.503549856 -306.50383102 -306.50383102 Force two-norm initial, final = 0.197493 4.68652e-12 Force max component initial, final = 0.12732 1.372e-12 Final line search alpha, max atom move = 1 1.372e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70975 | 0.70975 | 0.70975 | 0.0 | 84.56 Neigh | 0.040008 | 0.040008 | 0.040008 | 0.0 | 4.77 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 2.24 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.08 Other | | 0.07001 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675782 -306.48364 -306.48364 172.2455 141.54735 85.922486 289.26666 -306.48364 0 1675800 -306.48498 -306.48498 -27.245948 -27.029442 -29.61857 -25.08983 -306.48498 0 1675900 -306.48529 -306.48529 63.034303 51.961247 76.123463 61.0182 -306.48529 0 1676000 -306.48539 -306.48539 5.2650858 4.6317754 5.7792208 5.3842612 -306.48539 0 1676100 -306.48539 -306.48539 0.28545507 0.41410352 0.24457317 0.19768851 -306.48539 0 1676200 -306.48539 -306.48539 -0.033428424 0.028678057 -0.10620812 -0.02275521 -306.48539 0 1676276 -306.48539 -306.48539 0.016048582 0.018084999 0.016447574 0.013613172 -306.48539 0 Loop time of 0.600299 on 1 procs for 494 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 = -306.483642091 -306.485394837 -306.485394837 Force two-norm initial, final = 0.41067 3.30887e-05 Force max component initial, final = 0.341736 2.13744e-05 Final line search alpha, max atom move = 1 2.13744e-05 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46581 | 0.46581 | 0.46581 | 0.0 | 77.60 Neigh | 0.075526 | 0.075526 | 0.075526 | 0.0 | 12.58 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 2.67 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.04231 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1676276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676276 -306.45299 -306.45299 231.59713 150.51096 108.28326 435.99718 -306.45299 0 1676300 -306.45647 -306.45647 33.100344 35.624067 40.30708 23.369884 -306.45647 0 1676400 -306.45698 -306.45698 -0.18633108 -0.44039365 0.36504376 -0.48364334 -306.45698 0 1676500 -306.45699 -306.45699 0.43336543 0.50209999 0.26523375 0.53276254 -306.45699 0 1676600 -306.45699 -306.45699 0.48079585 1.1159053 0.45438105 -0.12789877 -306.45699 0 1676700 -306.45699 -306.45699 -0.15260412 -0.047659655 -0.27314697 -0.13700573 -306.45699 0 1676800 -306.45699 -306.45699 -0.0011915093 -0.001491372 -0.00085356764 -0.0012295882 -306.45699 0 1676900 -306.45699 -306.45699 -0.00070104037 -0.00062906486 -0.00081648313 -0.00065757313 -306.45699 0 1676945 -306.45699 -306.45699 0.0018252205 0.0015428167 0.0022834429 0.0016494018 -306.45699 0 Loop time of 0.85635 on 1 procs for 669 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 = -306.45298554 -306.45698682 -306.45698682 Force two-norm initial, final = 0.588093 3.81315e-06 Force max component initial, final = 0.515271 2.70013e-06 Final line search alpha, max atom move = 1 2.70013e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71517 | 0.71517 | 0.71517 | 0.0 | 83.51 Neigh | 0.045095 | 0.045095 | 0.045095 | 0.0 | 5.27 Comm | 0.020951 | 0.020951 | 0.020951 | 0.0 | 2.45 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.08 Other | | 0.07429 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676945 -306.41908 -306.41908 260.98159 144.20005 125.64792 513.09682 -306.41908 0 1677000 -306.42437 -306.42437 -17.862971 -18.113759 -14.770636 -20.704518 -306.42437 0 1677100 -306.42487 -306.42487 -19.448802 -16.45139 -10.336351 -31.558663 -306.42487 0 1677200 -306.42488 -306.42488 -0.71603721 -0.33469624 -0.28228683 -1.5311286 -306.42488 0 1677300 -306.42489 -306.42489 -0.0010177069 -0.014507914 0.18819751 -0.17674271 -306.42489 0 1677400 -306.42489 -306.42489 -0.00088843595 0.014452201 -0.0053280195 -0.011789489 -306.42489 0 1677500 -306.42489 -306.42489 -1.2496764e-05 3.3208429e-06 5.6328669e-06 -4.6444003e-05 -306.42489 0 1677600 -306.42489 -306.42489 4.7244457e-07 4.653615e-07 7.8442328e-08 8.7352987e-07 -306.42489 0 1677700 -306.42489 -306.42489 2.41257e-08 4.2926708e-08 1.7213138e-08 1.2237253e-08 -306.42489 0 1677777 -306.42489 -306.42489 7.8559083e-09 6.2138874e-09 4.8904743e-09 1.2463363e-08 -306.42489 0 Loop time of 1.0337 on 1 procs for 832 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 = -306.419084252 -306.424885241 -306.424885241 Force two-norm initial, final = 0.684956 1.78872e-11 Force max component initial, final = 0.606702 1.47345e-11 Final line search alpha, max atom move = 1 1.47345e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80736 | 0.80736 | 0.80736 | 0.0 | 78.10 Neigh | 0.090636 | 0.090636 | 0.090636 | 0.0 | 8.77 Comm | 0.043144 | 0.043144 | 0.043144 | 0.0 | 4.17 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.08 Other | | 0.09152 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677777 -306.38791 -306.38791 259.91027 128.38009 134.12103 517.22967 -306.38791 0 1677800 -306.39328 -306.39328 12.416011 -1.5147393 -23.722798 62.485571 -306.39328 0 1677900 -306.39422 -306.39422 -24.618474 -32.661848 -4.4378696 -36.755704 -306.39422 0 1678000 -306.39427 -306.39427 0.35746503 1.0548447 1.8834151 -1.8658648 -306.39427 0 1678100 -306.39427 -306.39427 -0.18572866 -0.13148701 0.28441201 -0.71011098 -306.39427 0 1678200 -306.39427 -306.39427 0.0034546742 0.0048005797 -0.00092157923 0.006485022 -306.39427 0 1678300 -306.39427 -306.39427 5.1912232e-05 4.8747375e-05 5.7232746e-05 4.9756576e-05 -306.39427 0 1678400 -306.39427 -306.39427 4.470624e-07 2.279157e-08 1.1319178e-06 1.8647781e-07 -306.39427 0 1678500 -306.39427 -306.39427 -2.4256454e-09 -3.8053764e-09 -1.815158e-09 -1.6564017e-09 -306.39427 0 1678564 -306.39427 -306.39427 1.9944632e-09 2.5376386e-09 4.6572729e-09 -1.2115219e-09 -306.39427 0 Loop time of 0.92396 on 1 procs for 787 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 = -306.387913185 -306.394274871 -306.394274871 Force two-norm initial, final = 0.694441 6.84987e-12 Force max component initial, final = 0.611944 5.51298e-12 Final line search alpha, max atom move = 1 5.51298e-12 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74109 | 0.74109 | 0.74109 | 0.0 | 80.21 Neigh | 0.056257 | 0.056257 | 0.056257 | 0.0 | 6.09 Comm | 0.02486 | 0.02486 | 0.02486 | 0.0 | 2.69 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.08 Other | | 0.1008 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 130 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 : 1678564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678564 -306.362 -306.362 236.70536 106.27157 130.84655 472.99795 -306.362 0 1678600 -306.36751 -306.36751 6.4149892 5.510725 10.430436 3.303807 -306.36751 0 1678700 -306.36786 -306.36786 0.8628908 1.5582808 -0.042534401 1.072926 -306.36786 0 1678800 -306.36787 -306.36787 0.070627026 0.4085206 -0.1351209 -0.061518622 -306.36787 0 1678900 -306.36787 -306.36787 0.030423256 0.014127191 0.050707959 0.026434618 -306.36787 0 1679000 -306.36787 -306.36787 0.00034041978 0.00042980181 -0.00026942819 0.00086088572 -306.36787 0 1679100 -306.36787 -306.36787 2.4929251e-05 3.3565394e-05 2.6362884e-05 1.4859476e-05 -306.36787 0 1679200 -306.36787 -306.36787 -3.4713864e-07 -3.9494295e-07 -1.3443672e-07 -5.1203625e-07 -306.36787 0 1679300 -306.36787 -306.36787 2.0777636e-07 -2.1050296e-07 6.1983127e-07 2.1400078e-07 -306.36787 0 1679400 -306.36787 -306.36787 6.3395585e-09 5.838282e-09 8.4135289e-09 4.7668645e-09 -306.36787 0 1679459 -306.36787 -306.36787 4.8250778e-09 -2.2464787e-09 8.34688e-09 8.374832e-09 -306.36787 0 Loop time of 1.07464 on 1 procs for 895 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.361998795 -306.367873437 -306.367873437 Force two-norm initial, final = 0.643033 1.86233e-11 Force max component initial, final = 0.559927 9.91346e-12 Final line search alpha, max atom move = 1 9.91346e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88461 | 0.88461 | 0.88461 | 0.0 | 82.32 Neigh | 0.046701 | 0.046701 | 0.046701 | 0.0 | 4.35 Comm | 0.028628 | 0.028628 | 0.028628 | 0.0 | 2.66 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.09 Other | | 0.1136 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1679459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679459 -306.34155 -306.34155 204.67115 83.052273 117.22062 413.74055 -306.34155 0 1679500 -306.3463 -306.3463 -0.35546032 -16.769184 5.3185938 10.384209 -306.3463 0 1679600 -306.34648 -306.34648 0.30772496 -2.4279117 4.3855731 -1.0344866 -306.34648 0 1679700 -306.34649 -306.34649 0.0071127126 0.025526399 0.019717978 -0.023906239 -306.34649 0 1679800 -306.34649 -306.34649 -0.0048461108 -0.0011506531 -0.0050268195 -0.0083608598 -306.34649 0 1679900 -306.34649 -306.34649 -1.8039822e-05 -4.0213742e-05 1.444971e-05 -2.8355432e-05 -306.34649 0 1680000 -306.34649 -306.34649 7.143064e-08 5.0328878e-08 1.9360571e-08 1.4460247e-07 -306.34649 0 1680100 -306.34649 -306.34649 2.5474688e-08 4.1846937e-08 1.3994236e-08 2.0582891e-08 -306.34649 0 1680136 -306.34649 -306.34649 1.026771e-09 1.3964568e-10 1.1178682e-09 1.8227992e-09 -306.34649 0 Loop time of 0.644626 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 = -306.341549511 -306.346491151 -306.346491151 Force two-norm initial, final = 0.569077 3.8818e-12 Force max component initial, final = 0.490022 2.15885e-12 Final line search alpha, max atom move = 1 2.15885e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53443 | 0.53443 | 0.53443 | 0.0 | 82.90 Neigh | 0.034366 | 0.034366 | 0.034366 | 0.0 | 5.33 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 2.98 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.05588 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1680136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680136 -306.32602 -306.32602 179.01735 74.927108 96.19553 365.92942 -306.32602 0 1680200 -306.32997 -306.32997 16.4218 30.185902 -7.8102409 26.889739 -306.32997 0 1680300 -306.33003 -306.33003 3.0875736 0.80324383 5.1368903 3.3225868 -306.33003 0 1680400 -306.33003 -306.33003 -0.63020417 -1.2148739 -0.36906379 -0.3066748 -306.33003 0 1680500 -306.33003 -306.33003 -0.012419309 0.002774415 -0.0070432151 -0.032989126 -306.33003 0 1680600 -306.33003 -306.33003 -0.074346245 -0.060346238 -0.094497427 -0.06819507 -306.33003 0 1680700 -306.33003 -306.33003 -1.2921867e-06 1.1146486e-05 -4.875552e-05 3.3732473e-05 -306.33003 0 1680800 -306.33003 -306.33003 2.0047677e-07 -7.2889491e-06 1.602451e-05 -8.1341301e-06 -306.33003 0 1680832 -306.33003 -306.33003 8.23147e-09 -1.6284434e-07 -4.3502355e-06 4.5377742e-06 -306.33003 0 Loop time of 1.37406 on 1 procs for 696 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 = -306.326023655 -306.330029325 -306.330029325 Force two-norm initial, final = 0.505666 7.47497e-09 Force max component initial, final = 0.433577 5.37673e-09 Final line search alpha, max atom move = 1 5.37673e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 83.11 Neigh | 0.096709 | 0.096709 | 0.096709 | 0.0 | 7.04 Comm | 0.034101 | 0.034101 | 0.034101 | 0.0 | 2.48 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.05 Other | | 0.1005 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1680832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680832 -306.31468 -306.31468 169.87405 97.025591 70.690064 341.90649 -306.31468 0 1680900 -306.31788 -306.31788 2.1911703 6.8500086 -4.0245179 3.7480203 -306.31788 0 1681000 -306.31793 -306.31793 1.0610537 1.2336059 1.0255705 0.92398458 -306.31793 0 1681100 -306.31793 -306.31793 0.096552996 0.15545467 0.076224352 0.05797997 -306.31793 0 1681183 -306.31793 -306.31793 -0.018326262 -0.016804573 -0.014360171 -0.023814043 -306.31793 0 Loop time of 0.697272 on 1 procs for 351 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 = -306.314680391 -306.31793023 -306.31793023 Force two-norm initial, final = 0.472267 4.47781e-05 Force max component initial, final = 0.40526 2.82274e-05 Final line search alpha, max atom move = 1 2.82274e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57289 | 0.57289 | 0.57289 | 0.0 | 82.16 Neigh | 0.060915 | 0.060915 | 0.060915 | 0.0 | 8.74 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 3.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.05 Other | | 0.04021 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1681183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681183 -306.30682 -306.30682 167.23351 126.55265 42.926671 332.2212 -306.30682 0 1681200 -306.3091 -306.3091 -12.415688 18.57331 -39.485338 -16.335034 -306.3091 0 1681300 -306.30942 -306.30942 6.9648707 6.5192061 0.81390069 13.561505 -306.30942 0 1681400 -306.30943 -306.30943 2.0376359 2.8862866 2.5914055 0.63521563 -306.30943 0 1681500 -306.30943 -306.30943 0.34522224 -0.0063276294 1.0226015 0.01939287 -306.30943 0 1681600 -306.30943 -306.30943 0.12416972 0.18341595 0.37727618 -0.18818296 -306.30943 0 1681700 -306.30943 -306.30943 0.042678645 0.32744812 0.056374206 -0.25578639 -306.30943 0 1681800 -306.30943 -306.30943 0.29982589 0.2842551 0.36219732 0.25302526 -306.30943 0 1681900 -306.30943 -306.30943 0.0015520669 0.0042302685 -0.00016640399 0.00059233626 -306.30943 0 1682000 -306.30943 -306.30943 -0.00036323367 0.0027564278 -0.006392075 0.0025459462 -306.30943 0 1682100 -306.30943 -306.30943 -2.6114348e-05 0.00018018221 2.6036561e-05 -0.00028456181 -306.30943 0 1682200 -306.30943 -306.30943 -3.0314129e-06 -5.6630556e-06 -2.0576883e-05 1.71457e-05 -306.30943 0 1682211 -306.30943 -306.30943 3.1041424e-07 4.8977941e-07 5.0421063e-07 -6.2747318e-08 -306.30943 0 Loop time of 1.19823 on 1 procs for 1028 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 = -306.306823557 -306.309429529 -306.309429529 Force two-norm initial, final = 0.458785 2.32168e-09 Force max component initial, final = 0.393912 5.98055e-10 Final line search alpha, max atom move = 1 5.98055e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 84.97 Neigh | 0.037022 | 0.037022 | 0.037022 | 0.0 | 3.09 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 2.18 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.08 Other | | 0.1158 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682211 -306.3017 -306.3017 155.79776 139.33849 14.676188 313.37859 -306.3017 0 1682300 -306.30359 -306.30359 -23.275461 -44.207934 -0.71514281 -24.903307 -306.30359 0 1682400 -306.30365 -306.30365 -0.43640304 0.10321099 -0.28873536 -1.1236848 -306.30365 0 1682500 -306.30365 -306.30365 -0.0089240775 -0.0010195909 -0.013445914 -0.012306728 -306.30365 0 1682600 -306.30365 -306.30365 0.0050264494 0.044404097 -0.05530234 0.025977592 -306.30365 0 1682700 -306.30365 -306.30365 0.000128685 0.00086746566 0.00010470767 -0.00058611835 -306.30365 0 1682800 -306.30365 -306.30365 2.816519e-06 7.6045888e-06 -2.7742574e-06 3.6192257e-06 -306.30365 0 1682900 -306.30365 -306.30365 -9.7588559e-07 -1.1387224e-06 -7.829928e-07 -1.0059415e-06 -306.30365 0 1683000 -306.30365 -306.30365 1.1379928e-09 1.1030258e-09 1.4762183e-09 8.3473442e-10 -306.30365 0 1683069 -306.30365 -306.30365 2.4551742e-09 2.2438104e-09 2.0567302e-09 3.0649819e-09 -306.30365 0 Loop time of 0.903712 on 1 procs for 858 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 = -306.301695799 -306.303654052 -306.303654052 Force two-norm initial, final = 0.433205 5.2367e-12 Force max component initial, final = 0.371689 3.63535e-12 Final line search alpha, max atom move = 1 3.63535e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78228 | 0.78228 | 0.78228 | 0.0 | 86.56 Neigh | 0.01926 | 0.01926 | 0.01926 | 0.0 | 2.13 Comm | 0.022359 | 0.022359 | 0.022359 | 0.0 | 2.47 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.07891 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683069 -306.29827 -306.29827 130.68506 128.67082 -10.430522 273.81489 -306.29827 0 1683100 -306.29952 -306.29952 -2.7549162 -3.0611335 -4.8632553 -0.3403597 -306.29952 0 1683200 -306.29959 -306.29959 -0.64969911 -4.6840964 4.3285688 -1.5935698 -306.29959 0 1683300 -306.29959 -306.29959 -0.11607982 0.037170768 -0.45627981 0.070869579 -306.29959 0 1683400 -306.29959 -306.29959 -0.18875261 -0.3790502 -0.10048425 -0.086723385 -306.29959 0 1683500 -306.29959 -306.29959 0.11084422 0.010132339 0.23070628 0.091694037 -306.29959 0 1683600 -306.29959 -306.29959 0.0050116982 0.045080875 -0.020038409 -0.010007372 -306.29959 0 1683700 -306.29959 -306.29959 -0.015726511 -0.007459304 -0.0062351964 -0.033485032 -306.29959 0 1683788 -306.29959 -306.29959 0.00048395682 0.00037961207 0.0005610087 0.00051124968 -306.29959 0 Loop time of 0.997935 on 1 procs for 719 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 = -306.298274564 -306.299591567 -306.299591567 Force two-norm initial, final = 0.378561 5.34376e-06 Force max component initial, final = 0.324858 1.47309e-06 Final line search alpha, max atom move = 1 1.47309e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.831 | 0.831 | 0.831 | 0.0 | 83.27 Neigh | 0.022061 | 0.022061 | 0.022061 | 0.0 | 2.21 Comm | 0.031584 | 0.031584 | 0.031584 | 0.0 | 3.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.07 Other | | 0.1124 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1683788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683788 -306.29561 -306.29561 98.175247 102.83907 -28.025997 219.71267 -306.29561 0 1683800 -306.29623 -306.29623 -17.259224 -18.53856 -12.781734 -20.457378 -306.29623 0 1683900 -306.29636 -306.29636 11.411023 8.6862392 9.3971864 16.149645 -306.29636 0 1684000 -306.29638 -306.29638 0.20811026 0.33119822 0.18187547 0.1112571 -306.29638 0 1684100 -306.29638 -306.29638 0.11338428 0.16657265 0.25812124 -0.08454106 -306.29638 0 1684200 -306.29638 -306.29638 -0.0094510997 0.0017328193 -0.034582083 0.0044959642 -306.29638 0 1684300 -306.29638 -306.29638 -0.00058578841 0.00070698612 -0.00098506841 -0.0014792829 -306.29638 0 1684400 -306.29638 -306.29638 -5.3877672e-06 -0.00010035246 6.7681758e-05 1.6507398e-05 -306.29638 0 1684500 -306.29638 -306.29638 1.0021517e-06 1.2489393e-06 1.2035939e-06 5.5392169e-07 -306.29638 0 1684600 -306.29638 -306.29638 -1.2980893e-09 -8.6973528e-10 -3.0058656e-09 -1.8666959e-11 -306.29638 0 Loop time of 1.34206 on 1 procs for 812 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 = -306.295605347 -306.296380322 -306.296380322 Force two-norm initial, final = 0.30367 5.84055e-12 Force max component initial, final = 0.260732 3.56808e-12 Final line search alpha, max atom move = 1 3.56808e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 85.22 Neigh | 0.03196 | 0.03196 | 0.03196 | 0.0 | 2.38 Comm | 0.040692 | 0.040692 | 0.040692 | 0.0 | 3.03 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.06 Other | | 0.1248 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 33 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 : 1684600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684600 -306.29337 -306.29337 67.238602 75.55142 -36.420158 162.58454 -306.29337 0 1684700 -306.29375 -306.29375 -0.97317231 -2.3110021 0.2727491 -0.88126391 -306.29375 0 1684800 -306.29376 -306.29376 -0.35020018 0.09501996 -0.42106753 -0.72455296 -306.29376 0 1684900 -306.29376 -306.29376 -0.049000765 0.018197396 -0.08354909 -0.081650601 -306.29376 0 1685000 -306.29376 -306.29376 0.006152925 -0.038825012 0.03622403 0.021059756 -306.29376 0 1685100 -306.29376 -306.29376 0.0013489546 0.001421665 0.001113952 0.0015112467 -306.29376 0 1685200 -306.29376 -306.29376 -7.1640701e-05 -6.8758454e-05 -5.7571482e-05 -8.8592168e-05 -306.29376 0 1685255 -306.29376 -306.29376 -3.862606e-07 -9.5937981e-07 -7.6252151e-07 5.6311954e-07 -306.29376 0 Loop time of 0.743702 on 1 procs for 655 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 = -306.293374791 -306.293761798 -306.293761798 Force two-norm initial, final = 0.226036 4.09921e-09 Force max component initial, final = 0.192972 1.13873e-09 Final line search alpha, max atom move = 1 1.13873e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6504 | 0.6504 | 0.6504 | 0.0 | 87.45 Neigh | 0.015404 | 0.015404 | 0.015404 | 0.0 | 2.07 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 2.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.09 Other | | 0.05826 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 33 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 : 1685255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685255 -306.29195 -306.29195 41.787672 56.833889 -36.757439 105.28657 -306.29195 0 1685300 -306.29208 -306.29208 -16.17529 -16.0526 -20.642055 -11.831216 -306.29208 0 1685400 -306.29209 -306.29209 -1.2860834 -2.51728 -0.6095757 -0.73139454 -306.29209 0 1685500 -306.29209 -306.29209 -0.72688874 -0.23927388 -0.87734284 -1.0640495 -306.29209 0 1685600 -306.29209 -306.29209 -0.76423925 -1.7816174 -0.67966052 0.16856014 -306.29209 0 1685700 -306.29209 -306.29209 -0.005833157 -0.016380115 -0.010559135 0.0094397798 -306.29209 0 1685800 -306.29209 -306.29209 -0.00044917849 0.00042329488 -0.00088453364 -0.00088629671 -306.29209 0 1685900 -306.29209 -306.29209 -4.3931671e-05 -0.00011070461 2.9727101e-05 -5.0817507e-05 -306.29209 0 1686000 -306.29209 -306.29209 -1.5964481e-06 -3.036075e-05 2.7519978e-05 -1.9485726e-06 -306.29209 0 1686100 -306.29209 -306.29209 -5.7594595e-09 -6.2928741e-09 -5.209892e-09 -5.7756123e-09 -306.29209 0 1686128 -306.29209 -306.29209 -5.6236066e-09 -1.1695531e-08 -7.7383963e-10 -4.4014496e-09 -306.29209 0 Loop time of 0.933598 on 1 procs for 873 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 = -306.291945661 -306.292088521 -306.292088521 Force two-norm initial, final = 0.152972 1.61554e-11 Force max component initial, final = 0.12498 1.38832e-11 Final line search alpha, max atom move = 1 1.38832e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80524 | 0.80524 | 0.80524 | 0.0 | 86.25 Neigh | 0.015951 | 0.015951 | 0.015951 | 0.0 | 1.71 Comm | 0.02403 | 0.02403 | 0.02403 | 0.0 | 2.57 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.0873 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686128 -306.2916 -306.2916 18.665437 44.667176 -33.062641 44.391777 -306.2916 0 1686200 -306.29162 -306.29162 -1.8312358 -2.6354146 -1.2401638 -1.618129 -306.29162 0 1686300 -306.29162 -306.29162 -0.36536743 -0.24317605 -0.24148241 -0.61144381 -306.29162 0 1686400 -306.29162 -306.29162 -0.10936632 -0.24511331 0.12296544 -0.20595108 -306.29162 0 1686500 -306.29162 -306.29162 -0.001226569 -0.00018769556 -0.0034363231 -5.5688281e-05 -306.29162 0 1686597 -306.29162 -306.29162 0.0001396995 0.00053592709 -0.00054795029 0.00043112169 -306.29162 0 Loop time of 0.460897 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.291596078 -306.291618613 -306.291618613 Force two-norm initial, final = 0.0853175 1.11778e-06 Force max component initial, final = 0.0530261 6.50558e-07 Final line search alpha, max atom move = 1 6.50558e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39991 | 0.39991 | 0.39991 | 0.0 | 86.77 Neigh | 0.002856 | 0.002856 | 0.002856 | 0.0 | 0.62 Comm | 0.013431 | 0.013431 | 0.013431 | 0.0 | 2.91 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.10 Other | | 0.04414 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1686597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686597 -306.29233 -306.29233 -7.4488585 29.452065 -28.280163 -23.518478 -306.29233 0 1686600 -306.29233 -306.29233 2.5623521 -34.490853 28.192973 13.984937 -306.29233 0 1686700 -306.29235 -306.29235 0.23179655 0.71123405 0.91523714 -0.93108155 -306.29235 0 1686800 -306.29235 -306.29235 0.076149488 0.52791161 -0.36146415 0.062001003 -306.29235 0 1686900 -306.29235 -306.29235 -0.080890245 -0.093066815 -0.49924883 0.34964491 -306.29235 0 1686982 -306.29235 -306.29235 -0.12306776 -0.12450025 -0.14627668 -0.098426359 -306.29235 0 Loop time of 0.350642 on 1 procs for 385 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292326655 -306.29235268 -306.29235268 Force two-norm initial, final = 0.0585703 0.000256555 Force max component initial, final = 0.0349647 0.000173661 Final line search alpha, max atom move = 1 0.000173661 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30449 | 0.30449 | 0.30449 | 0.0 | 86.84 Neigh | 0.0038798 | 0.0038798 | 0.0038798 | 0.0 | 1.11 Comm | 0.0098712 | 0.0098712 | 0.0098712 | 0.0 | 2.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.10 Other | | 0.03197 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1686982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686982 -306.29409 -306.29409 -40.313462 4.0713578 -24.412327 -100.59942 -306.29409 0 1687000 -306.29425 -306.29425 -26.403031 -32.000162 -32.093952 -15.114981 -306.29425 0 1687100 -306.29427 -306.29427 0.21879952 0.38635936 0.12751977 0.14251944 -306.29427 0 1687200 -306.29427 -306.29427 -0.08401035 -0.108681 -0.061005584 -0.082344465 -306.29427 0 1687300 -306.29427 -306.29427 -0.0078684692 0.010086511 -0.029676354 -0.004015565 -306.29427 0 1687400 -306.29427 -306.29427 3.5238055e-05 -0.00031744586 -0.0002048605 0.00062802053 -306.29427 0 1687444 -306.29427 -306.29427 6.1986187e-06 6.1090384e-06 5.8151037e-06 6.6717142e-06 -306.29427 0 Loop time of 0.587 on 1 procs for 462 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 = -306.294094896 -306.294274451 -306.294274451 Force two-norm initial, final = 0.130211 1.30378e-08 Force max component initial, final = 0.119427 7.92046e-09 Final line search alpha, max atom move = 1 7.92046e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44581 | 0.44581 | 0.44581 | 0.0 | 75.95 Neigh | 0.012881 | 0.012881 | 0.012881 | 0.0 | 2.19 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 2.73 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.07 Other | | 0.1117 | | | 19.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1687444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687444 -306.2966 -306.2966 -83.34951 -37.446425 -24.577261 -188.02484 -306.2966 0 1687500 -306.29712 -306.29712 -3.4258041 -9.2985489 2.4714489 -3.4503124 -306.29712 0 1687600 -306.29714 -306.29714 -0.1075428 -0.39610534 -0.084468473 0.1579454 -306.29714 0 1687700 -306.29714 -306.29714 0.072704516 0.17820913 0.14010082 -0.1001964 -306.29714 0 1687800 -306.29714 -306.29714 0.0028288331 -0.056112858 0.059253025 0.0053463328 -306.29714 0 1687900 -306.29714 -306.29714 2.5201038e-05 0.00059351256 0.0003956197 -0.00091352914 -306.29714 0 1688000 -306.29714 -306.29714 2.671352e-06 2.086521e-06 2.8003293e-06 3.1272058e-06 -306.29714 0 1688100 -306.29714 -306.29714 -1.1254567e-07 -5.9403263e-08 -1.603443e-07 -1.1788946e-07 -306.29714 0 1688200 -306.29714 -306.29714 1.0093063e-08 -2.3792783e-08 5.5294278e-08 -1.2223054e-09 -306.29714 0 1688294 -306.29714 -306.29714 4.841695e-09 6.4416452e-09 8.4349778e-09 -3.5153818e-10 -306.29714 0 Loop time of 0.991732 on 1 procs for 850 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 = -306.296600468 -306.297136104 -306.297136104 Force two-norm initial, final = 0.239949 1.29137e-11 Force max component initial, final = 0.223196 1.0011e-11 Final line search alpha, max atom move = 1 1.0011e-11 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85109 | 0.85109 | 0.85109 | 0.0 | 85.82 Neigh | 0.01528 | 0.01528 | 0.01528 | 0.0 | 1.54 Comm | 0.051977 | 0.051977 | 0.051977 | 0.0 | 5.24 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.09 Other | | 0.07237 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1688294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688294 -306.29994 -306.29994 -134.42319 -86.914496 -31.784509 -284.57058 -306.29994 0 1688300 -306.30066 -306.30066 -66.525933 -61.629489 -71.754195 -66.194116 -306.30066 0 1688400 -306.30109 -306.30109 8.4199198 7.3416577 11.221602 6.6964997 -306.30109 0 1688500 -306.3011 -306.3011 0.33568268 0.33227108 0.20012743 0.47464951 -306.3011 0 1688600 -306.3011 -306.3011 0.048771377 -0.0022820162 0.04989474 0.098701406 -306.3011 0 1688700 -306.3011 -306.3011 0.075162279 0.14169728 0.53460675 -0.4508172 -306.3011 0 1688800 -306.3011 -306.3011 -0.0087830188 -0.0072391746 -0.0096234406 -0.0094864413 -306.3011 0 1688900 -306.3011 -306.3011 0.00044894338 0.001135213 0.0001146419 9.6975287e-05 -306.3011 0 1689000 -306.3011 -306.3011 -4.4998189e-07 -4.3692095e-07 -4.9881945e-07 -4.1420528e-07 -306.3011 0 1689100 -306.3011 -306.3011 1.4894352e-08 -2.5765482e-08 1.5654755e-08 5.4793783e-08 -306.3011 0 1689172 -306.3011 -306.3011 3.6360521e-09 1.0638977e-08 6.3492914e-09 -6.0801117e-09 -306.3011 0 Loop time of 1.14395 on 1 procs for 878 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 = -306.299936582 -306.301096507 -306.301096507 Force two-norm initial, final = 0.368746 1.69818e-11 Force max component initial, final = 0.337749 1.26243e-11 Final line search alpha, max atom move = 1 1.26243e-11 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97862 | 0.97862 | 0.97862 | 0.0 | 85.55 Neigh | 0.025756 | 0.025756 | 0.025756 | 0.0 | 2.25 Comm | 0.023922 | 0.023922 | 0.023922 | 0.0 | 2.09 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.07 Other | | 0.1146 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1689172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689172 -306.3053 -306.3053 -188.17284 -133.34323 -46.446979 -384.72833 -306.3053 0 1689200 -306.30719 -306.30719 -25.695309 -28.349653 12.237777 -60.97405 -306.30719 0 1689300 -306.30739 -306.30739 -8.1098147 -2.6476948 -0.80694428 -20.874805 -306.30739 0 1689400 -306.30739 -306.30739 0.38574687 0.31903542 0.67028797 0.16791724 -306.30739 0 1689500 -306.30739 -306.30739 0.35140301 0.21405296 0.29489503 0.54526104 -306.30739 0 1689600 -306.30739 -306.30739 0.035847339 0.40298538 -0.094079499 -0.20136387 -306.30739 0 1689700 -306.30739 -306.30739 0.013664847 0.02079536 -0.02739887 0.04759805 -306.30739 0 1689750 -306.30739 -306.30739 0.0053805051 0.015044496 0.014287747 -0.013190728 -306.30739 0 Loop time of 0.77714 on 1 procs for 578 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 = -306.305301626 -306.307391431 -306.307391431 Force two-norm initial, final = 0.503205 2.97784e-05 Force max component initial, final = 0.456508 1.78461e-05 Final line search alpha, max atom move = 1 1.78461e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61066 | 0.61066 | 0.61066 | 0.0 | 78.58 Neigh | 0.092913 | 0.092913 | 0.092913 | 0.0 | 11.96 Comm | 0.018799 | 0.018799 | 0.018799 | 0.0 | 2.42 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.05404 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1689750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689750 -306.31501 -306.31501 -235.20769 -163.22602 -65.436099 -476.96094 -306.31501 0 1689800 -306.31812 -306.31812 -21.155405 -31.045438 -18.341436 -14.07934 -306.31812 0 1689900 -306.31827 -306.31827 -10.746399 -16.138383 -9.4598559 -6.6409596 -306.31827 0 1690000 -306.31827 -306.31827 0.21034015 0.20408241 0.2073546 0.21958346 -306.31827 0 1690100 -306.31827 -306.31827 -0.02780165 -0.046994643 -0.0095184199 -0.026891887 -306.31827 0 1690200 -306.31827 -306.31827 4.5331517e-05 6.0034623e-05 3.217851e-05 4.3781417e-05 -306.31827 0 1690300 -306.31827 -306.31827 -6.0379777e-08 -5.9621428e-08 6.5988287e-08 -1.8750619e-07 -306.31827 0 1690400 -306.31827 -306.31827 7.7029604e-09 3.3964998e-08 7.170911e-10 -1.1573208e-08 -306.31827 0 1690413 -306.31827 -306.31827 -6.9293914e-09 -6.6668177e-09 -9.5250624e-09 -4.5962942e-09 -306.31827 0 Loop time of 1.21466 on 1 procs for 663 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 = -306.315007566 -306.318272518 -306.318272518 Force two-norm initial, final = 0.623841 2.08331e-11 Force max component initial, final = 0.565749 1.12919e-11 Final line search alpha, max atom move = 1 1.12919e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0394 | 1.0394 | 1.0394 | 0.0 | 85.57 Neigh | 0.050351 | 0.050351 | 0.050351 | 0.0 | 4.15 Comm | 0.058526 | 0.058526 | 0.058526 | 0.0 | 4.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.0656 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1690413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690413 -306.33201 -306.33201 -271.67437 -169.75827 -86.694763 -558.57009 -306.33201 0 1690500 -306.33652 -306.33652 -4.1017557 -2.7808247 -9.4829902 -0.041452258 -306.33652 0 1690600 -306.33662 -306.33662 -0.2605703 -0.5202547 0.07517313 -0.33662933 -306.33662 0 1690700 -306.33662 -306.33662 0.098900529 0.033035033 0.39947567 -0.13580911 -306.33662 0 1690800 -306.33662 -306.33662 -0.19606444 -0.19598283 -0.22321835 -0.16899215 -306.33662 0 1690900 -306.33662 -306.33662 0.11717151 0.13513918 -0.18809069 0.40446606 -306.33662 0 1691000 -306.33662 -306.33662 -0.004233441 -0.0011859302 -0.0030521198 -0.008462273 -306.33662 0 1691100 -306.33662 -306.33662 -2.7358977e-05 -2.4636973e-05 -2.5958438e-05 -3.1481521e-05 -306.33662 0 1691200 -306.33662 -306.33662 -8.1659208e-10 -1.0931751e-08 8.6333301e-09 -1.5135529e-10 -306.33662 0 1691273 -306.33662 -306.33662 1.5366414e-08 3.4903871e-08 -1.3063112e-08 2.4258483e-08 -306.33662 0 Loop time of 1.50179 on 1 procs for 860 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 = -306.332005428 -306.336621742 -306.336621742 Force two-norm initial, final = 0.725139 5.45525e-11 Force max component initial, final = 0.662256 4.13636e-11 Final line search alpha, max atom move = 1 4.13636e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2754 | 1.2754 | 1.2754 | 0.0 | 84.92 Neigh | 0.053457 | 0.053457 | 0.053457 | 0.0 | 3.56 Comm | 0.037677 | 0.037677 | 0.037677 | 0.0 | 2.51 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.1342 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1691273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691273 -306.35941 -306.35941 -299.37927 -157.4854 -108.48312 -632.16929 -306.35941 0 1691300 -306.36472 -306.36472 -131.66817 -171.71444 -166.17284 -57.117238 -306.36472 0 1691400 -306.36545 -306.36545 3.1333695 3.0647217 3.4961821 2.8392047 -306.36545 0 1691500 -306.36546 -306.36546 -0.94100984 -0.78161629 -1.0251807 -1.0162326 -306.36546 0 1691600 -306.36546 -306.36546 0.15310382 -0.15320159 0.15558918 0.45692388 -306.36546 0 1691688 -306.36546 -306.36546 0.0094568317 0.0097601654 0.0095727639 0.0090375658 -306.36546 0 Loop time of 0.566011 on 1 procs for 415 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 = -306.359407181 -306.365463477 -306.365463477 Force two-norm initial, final = 0.812781 2.24889e-05 Force max component initial, final = 0.749131 1.15595e-05 Final line search alpha, max atom move = 1 1.15595e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44626 | 0.44626 | 0.44626 | 0.0 | 78.84 Neigh | 0.033533 | 0.033533 | 0.033533 | 0.0 | 5.92 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.38 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.07 Other | | 0.07228 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1691688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691688 -306.39953 -306.39953 -319.23699 -143.93218 -125.03598 -688.7428 -306.39953 0 1691700 -306.40511 -306.40511 -46.642228 -38.06551 -39.25932 -62.601853 -306.40511 0 1691800 -306.4068 -306.4068 -2.4567156 0.034108556 -3.3076196 -4.0966357 -306.4068 0 1691900 -306.40685 -306.40685 -0.10376166 -0.041021344 -0.036368418 -0.23389522 -306.40685 0 1692000 -306.40685 -306.40685 -0.1644665 -0.40473626 -0.42839018 0.33972695 -306.40685 0 1692100 -306.40685 -306.40685 0.089027641 -0.032033296 0.12233217 0.17678405 -306.40685 0 1692200 -306.40685 -306.40685 0.0011638918 0.018401687 -0.020389972 0.00547996 -306.40685 0 1692300 -306.40685 -306.40685 0.01413874 -0.0052345589 0.028787071 0.018863707 -306.40685 0 1692400 -306.40685 -306.40685 -0.0031630399 -0.0031724328 -0.0032734014 -0.0030432857 -306.40685 0 1692500 -306.40685 -306.40685 5.5275965e-06 -7.1126594e-05 0.00013764573 -4.9936348e-05 -306.40685 0 1692589 -306.40685 -306.40685 5.5909265e-07 1.0308026e-06 1.2629959e-07 5.2017577e-07 -306.40685 0 Loop time of 1.32353 on 1 procs for 901 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 = -306.399530391 -306.406848248 -306.406848248 Force two-norm initial, final = 0.881139 1.47171e-09 Force max component initial, final = 0.815714 1.22007e-09 Final line search alpha, max atom move = 1 1.22007e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 82.84 Neigh | 0.041483 | 0.041483 | 0.041483 | 0.0 | 3.13 Comm | 0.034781 | 0.034781 | 0.034781 | 0.0 | 2.63 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.07 Other | | 0.1498 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1692589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692589 -306.45242 -306.45242 -331.85674 -139.78455 -134.57158 -721.21409 -306.45242 0 1692600 -306.45861 -306.45861 83.002245 -52.675937 -47.513357 349.19603 -306.45861 0 1692700 -306.46047 -306.46047 -1.6382428 -4.0937134 0.65779674 -1.4788118 -306.46047 0 1692800 -306.46052 -306.46052 -3.5312133 -9.4282169 -1.4147602 0.24933709 -306.46052 0 1692900 -306.46053 -306.46053 -0.20794189 -0.42274571 -0.19191169 -0.0091682735 -306.46053 0 1693000 -306.46053 -306.46053 -0.087982715 -0.089884055 -0.06346078 -0.11060331 -306.46053 0 1693100 -306.46053 -306.46053 -0.02433948 -0.019164233 -0.040293609 -0.013560598 -306.46053 0 1693200 -306.46053 -306.46053 -0.012292127 -0.017047134 -0.010545838 -0.0092834089 -306.46053 0 1693300 -306.46053 -306.46053 -6.1807265e-06 -0.00041090688 -0.00022869547 0.00062106017 -306.46053 0 1693400 -306.46053 -306.46053 8.6077446e-07 -1.5397933e-07 1.1198466e-07 2.624318e-06 -306.46053 0 1693496 -306.46053 -306.46053 -9.0696288e-09 -1.1429252e-08 -8.7334474e-09 -7.046187e-09 -306.46053 0 Loop time of 1.23414 on 1 procs for 907 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 = -306.452416003 -306.460525292 -306.460525292 Force two-norm initial, final = 0.922487 2.00453e-11 Force max component initial, final = 0.85368 1.35195e-11 Final line search alpha, max atom move = 1 1.35195e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 82.59 Neigh | 0.062546 | 0.062546 | 0.062546 | 0.0 | 5.07 Comm | 0.040766 | 0.040766 | 0.040766 | 0.0 | 3.30 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.08 Other | | 0.1105 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1693496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693496 -306.51534 -306.51534 -331.60037 -132.85379 -138.88843 -723.05889 -306.51534 0 1693500 -306.51789 -306.51789 -683.98691 -1073.4616 -1064.8959 86.396817 -306.51789 0 1693600 -306.5233 -306.5233 10.473446 26.407108 -4.1852092 9.1984383 -306.5233 0 1693700 -306.52345 -306.52345 -2.0788857 -1.5412829 -0.35444357 -4.3409305 -306.52345 0 1693800 -306.52345 -306.52345 -0.17332827 -0.33683716 -0.20636041 0.023212763 -306.52345 0 1693900 -306.52345 -306.52345 0.0069912007 0.010236367 0.014581912 -0.0038446768 -306.52345 0 1694000 -306.52345 -306.52345 -0.00085655151 -0.00098739603 0.00086866935 -0.0024509279 -306.52345 0 1694100 -306.52345 -306.52345 -4.0330396e-05 -3.3330125e-05 -4.0792186e-05 -4.6868876e-05 -306.52345 0 1694200 -306.52345 -306.52345 -2.2698144e-09 7.7149325e-09 -5.4992146e-08 4.0467771e-08 -306.52345 0 1694300 -306.52345 -306.52345 2.5904804e-10 -1.2550798e-09 -3.8943794e-09 5.9266033e-09 -306.52345 0 1694384 -306.52345 -306.52345 -8.8822377e-09 -6.8348901e-09 -1.0524224e-08 -9.2875989e-09 -306.52345 0 Loop time of 1.36773 on 1 procs for 888 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 = -306.515341391 -306.523447775 -306.523447775 Force two-norm initial, final = 0.925079 2.15743e-11 Force max component initial, final = 0.855383 1.24427e-11 Final line search alpha, max atom move = 1 1.24427e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1106 | 1.1106 | 1.1106 | 0.0 | 81.20 Neigh | 0.06224 | 0.06224 | 0.06224 | 0.0 | 4.55 Comm | 0.061484 | 0.061484 | 0.061484 | 0.0 | 4.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1324 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694384 -306.58264 -306.58264 -314.58135 -123.0845 -137.40805 -683.25151 -306.58264 0 1694400 -306.58863 -306.58863 -23.054482 -15.544329 -14.675106 -38.94401 -306.58863 0 1694500 -306.58969 -306.58969 -9.8390889 -11.701182 -15.799233 -2.0168519 -306.58969 0 1694600 -306.58971 -306.58971 0.49388902 -0.48164793 0.69695346 1.2663615 -306.58971 0 1694700 -306.58971 -306.58971 0.66932279 -0.081195405 1.0909537 0.99821008 -306.58971 0 1694800 -306.58971 -306.58971 -0.023195156 -0.33508169 -0.13855536 0.40405158 -306.58971 0 1694900 -306.58971 -306.58971 -0.041270667 -0.060386731 -0.054126738 -0.0092985323 -306.58971 0 1695000 -306.58971 -306.58971 -0.054074295 -0.052971618 -0.053122627 -0.05612864 -306.58971 0 1695100 -306.58971 -306.58971 -0.00025130165 0.0065676594 -0.00032683222 -0.0069947322 -306.58971 0 1695200 -306.58971 -306.58971 9.6346496e-06 2.2738199e-05 0.0011334151 -0.0011272493 -306.58971 0 1695300 -306.58971 -306.58971 8.1742824e-07 1.238027e-06 7.5038217e-06 -6.289564e-06 -306.58971 0 1695400 -306.58971 -306.58971 8.8767604e-09 -2.2671447e-07 1.1654136e-07 1.3680339e-07 -306.58971 0 1695473 -306.58971 -306.58971 3.3399761e-08 1.6168426e-08 5.5435619e-08 2.8595239e-08 -306.58971 0 Loop time of 1.21499 on 1 procs for 1089 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 = -306.582638515 -306.589713042 -306.589713042 Force two-norm initial, final = 0.875157 8.64139e-11 Force max component initial, final = 0.807868 6.55115e-11 Final line search alpha, max atom move = 1 6.55115e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9503 | 0.9503 | 0.9503 | 0.0 | 78.22 Neigh | 0.10299 | 0.10299 | 0.10299 | 0.0 | 8.48 Comm | 0.06002 | 0.06002 | 0.06002 | 0.0 | 4.94 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.08 Other | | 0.1004 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695473 -306.64599 -306.64599 -278.76407 -114.56169 -129.5089 -592.22161 -306.64599 0 1695500 -306.65066 -306.65066 -24.30404 -30.20471 47.32921 -90.03662 -306.65066 0 1695600 -306.6511 -306.6511 3.4809452 2.6713589 3.3342053 4.4372712 -306.6511 0 1695700 -306.65111 -306.65111 2.1847645 0.078910545 2.4216519 4.053731 -306.65111 0 1695800 -306.65111 -306.65111 1.4101443 0.082030576 1.0983973 3.0500049 -306.65111 0 1695900 -306.65111 -306.65111 -0.085656708 0.013117251 -0.15895795 -0.11112942 -306.65111 0 1696000 -306.65111 -306.65111 -0.02650294 -0.034788522 -0.021049079 -0.023671217 -306.65111 0 1696100 -306.65111 -306.65111 -0.0077144611 -0.0047129478 -0.017236825 -0.0011936104 -306.65111 0 1696200 -306.65111 -306.65111 -0.00011592492 0.0035325859 -0.0031337633 -0.00074659737 -306.65111 0 1696300 -306.65111 -306.65111 -5.6142699e-07 -5.5204674e-06 2.7140488e-06 1.1221377e-06 -306.65111 0 1696400 -306.65111 -306.65111 4.9336865e-07 4.7489476e-07 5.4064883e-07 4.6456235e-07 -306.65111 0 1696444 -306.65111 -306.65111 3.8389339e-08 4.4196575e-08 6.0004584e-08 1.0966858e-08 -306.65111 0 Loop time of 1.0617 on 1 procs for 971 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 = -306.64599138 -306.651109806 -306.651109806 Force two-norm initial, final = 0.762168 8.98662e-11 Force max component initial, final = 0.699914 7.08849e-11 Final line search alpha, max atom move = 1 7.08849e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86164 | 0.86164 | 0.86164 | 0.0 | 81.16 Neigh | 0.086485 | 0.086485 | 0.086485 | 0.0 | 8.15 Comm | 0.02526 | 0.02526 | 0.02526 | 0.0 | 2.38 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.08 Other | | 0.08731 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1696444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696444 -306.69608 -306.69608 -225.0893 -109.29778 -116.24544 -449.72467 -306.69608 0 1696500 -306.69876 -306.69876 5.8805358 25.12844 -37.042425 29.555593 -306.69876 0 1696600 -306.69888 -306.69888 1.8261677 -8.8967413 4.3404787 10.034766 -306.69888 0 1696700 -306.69889 -306.69889 0.12495788 -1.227612 2.1841336 -0.58164792 -306.69889 0 1696800 -306.69889 -306.69889 -0.65167004 -0.47884971 -0.73761475 -0.73854566 -306.69889 0 1696900 -306.69889 -306.69889 -0.49937201 -0.74517784 -0.50699665 -0.24594153 -306.69889 0 1697000 -306.69889 -306.69889 -0.28677011 -0.13300849 -0.46904092 -0.25826091 -306.69889 0 1697100 -306.69889 -306.69889 -0.22586409 -0.44874623 -0.22454309 -0.0043029568 -306.69889 0 1697200 -306.69889 -306.69889 0.1928373 0.5632178 0.07133928 -0.056045178 -306.69889 0 1697300 -306.69889 -306.69889 0.29928674 0.33448643 0.57905765 -0.01568386 -306.69889 0 1697400 -306.69889 -306.69889 0.082199864 -0.068143884 0.12475413 0.18998935 -306.69889 0 1697500 -306.69889 -306.69889 -0.06230434 -0.076690269 -0.063704869 -0.046517883 -306.69889 0 1697600 -306.69889 -306.69889 0.00019608299 -0.0015467781 0.0011645555 0.00097047159 -306.69889 0 1697679 -306.69889 -306.69889 -5.7330447e-06 0.0017420515 -1.8257466e-05 -0.0017409932 -306.69889 0 Loop time of 1.86019 on 1 procs for 1235 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 = -306.696076416 -306.698890175 -306.698890175 Force two-norm initial, final = 0.587975 2.91467e-06 Force max component initial, final = 0.531303 2.05724e-06 Final line search alpha, max atom move = 1 2.05724e-06 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5156 | 1.5156 | 1.5156 | 0.0 | 81.48 Neigh | 0.14204 | 0.14204 | 0.14204 | 0.0 | 7.64 Comm | 0.04846 | 0.04846 | 0.04846 | 0.0 | 2.61 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.06 Other | | 0.1527 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 228 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697679 -306.72545 -306.72545 -155.08208 -101.15694 -96.096227 -267.99306 -306.72545 0 1697700 -306.72627 -306.72627 -37.53254 -53.017452 -44.136944 -15.443223 -306.72627 0 1697800 -306.72639 -306.72639 -0.71025244 0.35048538 -1.508746 -0.97249674 -306.72639 0 1697900 -306.7264 -306.7264 -0.093652213 -0.17192815 -0.064741484 -0.044287005 -306.7264 0 1698000 -306.7264 -306.7264 -0.002302994 -0.037515638 0.00012759857 0.030479058 -306.7264 0 1698100 -306.7264 -306.7264 -0.0029195174 -0.0033799372 -0.0025793658 -0.0027992492 -306.7264 0 1698200 -306.7264 -306.7264 -3.4769535e-08 -3.8086606e-08 1.9052456e-08 -8.5274454e-08 -306.7264 0 1698300 -306.7264 -306.7264 1.0510331e-08 1.1628695e-07 -1.9031525e-10 -8.4565644e-08 -306.7264 0 1698318 -306.7264 -306.7264 -2.5853002e-08 -1.4922274e-08 -3.9959359e-08 -2.2677374e-08 -306.7264 0 Loop time of 1.24938 on 1 procs for 639 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 = -306.725448265 -306.726399062 -306.726399062 Force two-norm initial, final = 0.369939 6.40938e-11 Force max component initial, final = 0.316515 4.71843e-11 Final line search alpha, max atom move = 1 4.71843e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98359 | 0.98359 | 0.98359 | 0.0 | 78.73 Neigh | 0.09685 | 0.09685 | 0.09685 | 0.0 | 7.75 Comm | 0.040762 | 0.040762 | 0.040762 | 0.0 | 3.26 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.1274 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1698318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698318 -306.73126 -306.73126 -71.364626 -76.69761 -68.578422 -68.817846 -306.73126 0 1698400 -306.73134 -306.73134 -1.1109116 -0.84397156 -1.2525528 -1.2362105 -306.73134 0 1698500 -306.73134 -306.73134 0.060150331 -0.0036556093 0.11761535 0.066491256 -306.73134 0 1698600 -306.73135 -306.73135 0.0044934898 0.031097494 -0.010949286 -0.0066677393 -306.73135 0 1698700 -306.73135 -306.73135 0.0039131632 0.0050784816 -0.0011116081 0.0077726161 -306.73135 0 1698800 -306.73135 -306.73135 2.0093341e-08 -5.9964569e-08 9.1696872e-08 2.8547719e-08 -306.73135 0 1698900 -306.73135 -306.73135 -6.1900267e-09 -5.7546452e-09 -6.0559928e-09 -6.759442e-09 -306.73135 0 1698924 -306.73135 -306.73135 -2.1237278e-09 -2.0361533e-09 -1.3352777e-09 -2.9997522e-09 -306.73135 0 Loop time of 0.840497 on 1 procs for 606 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.731259017 -306.731345034 -306.731345034 Force two-norm initial, final = 0.148866 7.75914e-12 Force max component initial, final = 0.0905668 3.54196e-12 Final line search alpha, max atom move = 1 3.54196e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68634 | 0.68634 | 0.68634 | 0.0 | 81.66 Neigh | 0.0092542 | 0.0092542 | 0.0092542 | 0.0 | 1.10 Comm | 0.03208 | 0.03208 | 0.03208 | 0.0 | 3.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.07 Other | | 0.1121 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698924 -306.71586 -306.71586 30.041082 -2.8661771 -36.099249 129.08867 -306.71586 0 1699000 -306.71614 -306.71614 1.2555113 1.5733704 2.9795197 -0.78635635 -306.71614 0 1699100 -306.71614 -306.71614 1.1695077 1.8377859 0.74016458 0.93057268 -306.71614 0 1699200 -306.71614 -306.71614 1.3374404 2.3054117 1.3125585 0.39435109 -306.71614 0 1699300 -306.71615 -306.71615 0.15136025 0.75959559 -0.3739009 0.068386067 -306.71615 0 1699400 -306.71615 -306.71615 -0.37949573 -0.5675282 -0.49830785 -0.072651136 -306.71615 0 1699500 -306.71615 -306.71615 -0.0032794082 0.023306211 -0.014465959 -0.018678476 -306.71615 0 1699600 -306.71615 -306.71615 0.023656427 0.015289601 0.02481295 0.03086673 -306.71615 0 1699700 -306.71615 -306.71615 -0.00018538979 -0.0002520694 -0.00010052742 -0.00020357254 -306.71615 0 1699800 -306.71615 -306.71615 2.3158443e-07 4.6177021e-07 2.7553815e-07 -4.2555081e-08 -306.71615 0 1699840 -306.71615 -306.71615 -9.4068896e-10 -7.1266339e-10 -3.0047966e-09 8.9539315e-10 -306.71615 0 Loop time of 1.20165 on 1 procs for 916 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.715858961 -306.716146305 -306.716146305 Force two-norm initial, final = 0.168047 1.93513e-11 Force max component initial, final = 0.152418 4.36979e-12 Final line search alpha, max atom move = 1 4.36979e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0308 | 1.0308 | 1.0308 | 0.0 | 85.78 Neigh | 0.010568 | 0.010568 | 0.010568 | 0.0 | 0.88 Comm | 0.022304 | 0.022304 | 0.022304 | 0.0 | 1.86 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.07 Other | | 0.1369 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1699840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699840 -306.68496 -306.68496 139.33582 124.77524 -4.7654639 297.99769 -306.68496 0 1699900 -306.6861 -306.6861 -8.5806417 1.1882947 -19.402054 -7.5281656 -306.6861 0 1700000 -306.68613 -306.68613 -0.74930015 -0.8156534 -1.0740636 -0.35818344 -306.68613 0 1700100 -306.68614 -306.68614 -0.79897917 -1.6498667 0.30032375 -1.0473945 -306.68614 0 1700200 -306.68614 -306.68614 0.18522258 -1.4310138 1.699676 0.28700554 -306.68614 0 1700300 -306.68614 -306.68614 0.33315089 -0.056601209 0.59482571 0.46122817 -306.68614 0 1700400 -306.68614 -306.68614 0.21144572 0.46303735 -0.046980483 0.21828031 -306.68614 0 1700500 -306.68614 -306.68614 0.067156284 0.078282557 0.044084418 0.079101878 -306.68614 0 1700600 -306.68614 -306.68614 0.007023471 0.0079970913 0.0069059157 0.0061674059 -306.68614 0 1700700 -306.68614 -306.68614 0.0001293215 0.00013676417 0.00011662623 0.00013457411 -306.68614 0 1700800 -306.68614 -306.68614 5.7650436e-09 7.7216839e-09 4.0573305e-09 5.5161164e-09 -306.68614 0 1700900 -306.68614 -306.68614 -1.6314319e-08 -2.2805292e-08 -1.193685e-08 -1.4200815e-08 -306.68614 0 1700913 -306.68614 -306.68614 6.4514184e-10 1.4162936e-09 9.4956599e-10 -4.3043404e-10 -306.68614 0 Loop time of 1.23636 on 1 procs for 1073 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 = -306.684963493 -306.686137619 -306.686137619 Force two-norm initial, final = 0.39774 3.62467e-12 Force max component initial, final = 0.351866 1.67249e-12 Final line search alpha, max atom move = 1 1.67249e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 85.14 Neigh | 0.028771 | 0.028771 | 0.028771 | 0.0 | 2.33 Comm | 0.029303 | 0.029303 | 0.029303 | 0.0 | 2.37 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.09 Other | | 0.1244 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1700913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700913 -306.71291 -306.71291 -111.85323 -20.065282 -57.78617 -257.70825 -306.71291 0 1701000 -306.71384 -306.71384 -0.75484006 -0.4073388 -0.59136853 -1.2658128 -306.71384 0 1701100 -306.71385 -306.71385 -0.28671 -1.126139 -0.50691111 0.77292016 -306.71385 0 1701200 -306.71385 -306.71385 -0.6904492 -0.43480437 -0.97306817 -0.66347508 -306.71385 0 1701300 -306.71385 -306.71385 -0.072301262 -0.0584386 -0.083190127 -0.075275057 -306.71385 0 1701400 -306.71385 -306.71385 -0.0017398319 -0.0011354508 -0.0030445066 -0.0010395384 -306.71385 0 1701500 -306.71385 -306.71385 -1.1954891e-06 -2.2398151e-06 1.7514339e-07 -1.5217956e-06 -306.71385 0 1701507 -306.71385 -306.71385 3.588864e-06 9.8023059e-06 -1.5786904e-06 2.5429765e-06 -306.71385 0 Loop time of 0.572775 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 = -306.712906286 -306.713851115 -306.713851115 Force two-norm initial, final = 0.328139 1.49654e-08 Force max component initial, final = 0.304346 1.15736e-08 Final line search alpha, max atom move = 1 1.15736e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48769 | 0.48769 | 0.48769 | 0.0 | 85.15 Neigh | 0.013788 | 0.013788 | 0.013788 | 0.0 | 2.41 Comm | 0.016711 | 0.016711 | 0.016711 | 0.0 | 2.92 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.05387 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1701507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701507 -306.67299 -306.67299 236.70747 262.73366 38.61675 408.77199 -306.67299 0 1701600 -306.67499 -306.67499 -4.4229395 23.174453 -12.098096 -24.345176 -306.67499 0 1701700 -306.67501 -306.67501 -0.44202669 -0.43970788 -0.5655907 -0.3207815 -306.67501 0 1701800 -306.67501 -306.67501 -0.58489949 -0.63081651 -0.85858381 -0.26529814 -306.67501 0 1701900 -306.67501 -306.67501 0.05723122 0.018444957 0.2522291 -0.098980397 -306.67501 0 1702000 -306.67501 -306.67501 -0.002476439 -0.0015921402 -0.010443778 0.0046066009 -306.67501 0 1702100 -306.67501 -306.67501 -3.1732066e-05 -1.5575383e-06 2.3406808e-05 -0.00011704547 -306.67501 0 1702200 -306.67501 -306.67501 -4.8884758e-07 -5.9097104e-06 -2.1951385e-06 6.6383061e-06 -306.67501 0 1702300 -306.67501 -306.67501 -7.7804654e-09 -1.5322961e-08 -5.976172e-09 -2.0422629e-09 -306.67501 0 1702334 -306.67501 -306.67501 4.0555281e-09 -2.2863177e-09 8.4596404e-10 1.3606938e-08 -306.67501 0 Loop time of 0.97478 on 1 procs for 827 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 = -306.67299095 -306.675012939 -306.675012939 Force two-norm initial, final = 0.593582 1.87498e-11 Force max component initial, final = 0.482678 1.60663e-11 Final line search alpha, max atom move = 1 1.60663e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83721 | 0.83721 | 0.83721 | 0.0 | 85.89 Neigh | 0.016207 | 0.016207 | 0.016207 | 0.0 | 1.66 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 2.31 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.09 Other | | 0.0978 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702334 -306.62883 -306.62883 286.92072 344.77292 47.172222 468.81703 -306.62883 0 1702400 -306.63126 -306.63126 -2.9603761 -3.0567144 -3.0174066 -2.8070073 -306.63126 0 1702500 -306.6314 -306.6314 0.076221088 -1.128915 2.3556221 -0.99804384 -306.6314 0 1702600 -306.6314 -306.6314 -0.080577806 -0.071567197 -0.086317008 -0.083849213 -306.6314 0 1702643 -306.6314 -306.6314 -0.009750316 -0.0091767785 -0.021115999 0.0010418297 -306.6314 0 Loop time of 0.343021 on 1 procs for 309 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.628829485 -306.631399822 -306.631399822 Force two-norm initial, final = 0.707924 3.29677e-05 Force max component initial, final = 0.553738 2.49569e-05 Final line search alpha, max atom move = 1 2.49569e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25997 | 0.25997 | 0.25997 | 0.0 | 75.79 Neigh | 0.043206 | 0.043206 | 0.043206 | 0.0 | 12.60 Comm | 0.011332 | 0.011332 | 0.011332 | 0.0 | 3.30 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.09 Other | | 0.02816 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1702643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702643 -306.58511 -306.58511 295.07891 365.79529 46.965668 472.47579 -306.58511 0 1702700 -306.58754 -306.58754 -4.9982156 -34.990087 30.884066 -10.888627 -306.58754 0 1702800 -306.58763 -306.58763 0.85069876 0.64580098 1.3146789 0.59161641 -306.58763 0 1702900 -306.58763 -306.58763 0.93725486 1.2097315 0.92686031 0.67517271 -306.58763 0 1703000 -306.58763 -306.58763 -0.0062624362 0.13769692 -0.086449357 -0.070034869 -306.58763 0 1703100 -306.58763 -306.58763 -0.0092785399 -0.0013315209 -0.018918914 -0.0075851844 -306.58763 0 1703200 -306.58763 -306.58763 -0.002060597 -0.0020953527 -0.001709691 -0.0023767474 -306.58763 0 1703300 -306.58763 -306.58763 -0.00093217089 -0.00096225229 -0.0011155628 -0.00071869755 -306.58763 0 1703400 -306.58763 -306.58763 -0.0013709407 -0.00092210619 -0.0012780619 -0.0019126541 -306.58763 0 1703500 -306.58763 -306.58763 -4.1473354e-08 -1.1953085e-07 -4.2590827e-08 3.770162e-08 -306.58763 0 1703600 -306.58763 -306.58763 -9.3272137e-09 2.1400488e-08 -2.0267736e-08 -2.9114394e-08 -306.58763 0 1703666 -306.58763 -306.58763 -1.6290948e-08 -5.2437014e-09 -2.4022558e-08 -1.9606584e-08 -306.58763 0 Loop time of 1.23757 on 1 procs for 1023 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 = -306.585108409 -306.587628807 -306.587628807 Force two-norm initial, final = 0.724504 3.81445e-11 Force max component initial, final = 0.558258 2.84033e-11 Final line search alpha, max atom move = 1 2.84033e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 87.54 Neigh | 0.027392 | 0.027392 | 0.027392 | 0.0 | 2.21 Comm | 0.029326 | 0.029326 | 0.029326 | 0.0 | 2.37 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.09 Other | | 0.09619 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1703666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703666 -306.54509 -306.54509 271.13307 332.79124 40.350654 440.25731 -306.54509 0 1703700 -306.54698 -306.54698 11.645593 7.266215 7.7524181 19.918145 -306.54698 0 1703800 -306.54713 -306.54713 1.9554152 4.8846187 0.19682532 0.78480156 -306.54713 0 1703900 -306.54714 -306.54714 -1.4217443 -2.2010009 -1.2094224 -0.8548096 -306.54714 0 1704000 -306.54714 -306.54714 -0.084904791 0.061576879 -0.21967769 -0.09661356 -306.54714 0 1704100 -306.54714 -306.54714 -0.0050605146 -0.013598022 0.016501193 -0.018084714 -306.54714 0 1704183 -306.54714 -306.54714 5.6324193e-05 -0.00057937295 0.00035791326 0.00039043227 -306.54714 0 Loop time of 0.497827 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.545085036 -306.547136141 -306.547136141 Force two-norm initial, final = 0.6668 1.80728e-06 Force max component initial, final = 0.520387 6.84873e-07 Final line search alpha, max atom move = 1 6.84873e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41685 | 0.41685 | 0.41685 | 0.0 | 83.73 Neigh | 0.022465 | 0.022465 | 0.022465 | 0.0 | 4.51 Comm | 0.014458 | 0.014458 | 0.014458 | 0.0 | 2.90 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.10 Other | | 0.04347 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1704183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704183 -306.51097 -306.51097 226.42697 258.30636 31.142137 389.8324 -306.51097 0 1704200 -306.51203 -306.51203 -49.527698 21.287826 -91.640764 -78.230156 -306.51203 0 1704300 -306.51235 -306.51235 -2.0153779 5.1287562 6.5272548 -17.702145 -306.51235 0 1704400 -306.51239 -306.51239 -0.10969213 -0.51412966 -0.023732605 0.20878586 -306.51239 0 1704500 -306.51239 -306.51239 0.020239384 0.056475904 -0.24359557 0.24783782 -306.51239 0 1704600 -306.51239 -306.51239 -0.0050595798 0.026129506 -0.020632133 -0.020676113 -306.51239 0 1704700 -306.51239 -306.51239 -0.00015417397 1.59829e-05 -0.00023035517 -0.00024814963 -306.51239 0 1704751 -306.51239 -306.51239 1.1536886e-05 3.0282579e-05 4.7155137e-06 -3.8743541e-07 -306.51239 0 Loop time of 0.614671 on 1 procs for 568 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 = -306.5109676 -306.512392419 -306.512392419 Force two-norm initial, final = 0.562585 4.53392e-08 Force max component initial, final = 0.460955 3.58114e-08 Final line search alpha, max atom move = 1 3.58114e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51509 | 0.51509 | 0.51509 | 0.0 | 83.80 Neigh | 0.035066 | 0.035066 | 0.035066 | 0.0 | 5.70 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 2.69 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.08 Other | | 0.04733 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1704751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704751 -306.48424 -306.48424 165.79679 151.79814 20.544469 325.04776 -306.48424 0 1704800 -306.48499 -306.48499 10.545147 -2.778947 21.728135 12.686254 -306.48499 0 1704900 -306.48506 -306.48506 0.093799232 1.5753308 -2.3102278 1.0162947 -306.48506 0 1705000 -306.48506 -306.48506 -0.13656417 -0.29576446 -0.0046055266 -0.10932252 -306.48506 0 1705100 -306.48506 -306.48506 -0.10428295 -0.14575173 -0.087994186 -0.079102932 -306.48506 0 1705200 -306.48506 -306.48506 -0.042257051 -0.067860161 -0.024944253 -0.033966738 -306.48506 0 1705265 -306.48506 -306.48506 0.020065185 0.021688647 0.015972156 0.02253475 -306.48506 0 Loop time of 0.780218 on 1 procs for 514 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.484242542 -306.485057456 -306.485057456 Force two-norm initial, final = 0.429264 4.15583e-05 Force max component initial, final = 0.384477 2.66525e-05 Final line search alpha, max atom move = 1 2.66525e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67738 | 0.67738 | 0.67738 | 0.0 | 86.82 Neigh | 0.029902 | 0.029902 | 0.029902 | 0.0 | 3.83 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 1.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.07 Other | | 0.05704 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1705265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705265 -306.46551 -306.46551 86.004262 15.042599 9.546566 233.42362 -306.46551 0 1705300 -306.46576 -306.46576 3.0176118 0.30698171 -5.0688152 13.814669 -306.46576 0 1705400 -306.46584 -306.46584 -0.23118931 -0.42546417 -0.26284159 -0.0052621659 -306.46584 0 1705500 -306.46584 -306.46584 0.66715645 0.040924546 1.3425742 0.61797062 -306.46584 0 1705600 -306.46584 -306.46584 0.14354579 0.16195984 0.27065256 -0.0019750105 -306.46584 0 1705700 -306.46584 -306.46584 0.0011326706 0.0011922843 0.0012698529 0.00093587465 -306.46584 0 1705800 -306.46584 -306.46584 0.00010230353 0.00010533557 9.8334656e-05 0.00010324037 -306.46584 0 1705900 -306.46584 -306.46584 8.3888944e-08 6.5971533e-07 -9.1920449e-07 5.1115599e-07 -306.46584 0 1705969 -306.46584 -306.46584 -3.095722e-08 -3.7525978e-08 -3.3723128e-08 -2.1622554e-08 -306.46584 0 Loop time of 0.951941 on 1 procs for 704 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 = -306.465513953 -306.465842745 -306.465842745 Force two-norm initial, final = 0.278471 7.01919e-11 Force max component initial, final = 0.276173 4.44077e-11 Final line search alpha, max atom move = 1 4.44077e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74511 | 0.74511 | 0.74511 | 0.0 | 78.27 Neigh | 0.080444 | 0.080444 | 0.080444 | 0.0 | 8.45 Comm | 0.0403 | 0.0403 | 0.0403 | 0.0 | 4.23 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.08523 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1705969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705969 -306.45443 -306.45443 -7.9009364 -137.49214 -1.0232889 114.81262 -306.45443 0 1706000 -306.45457 -306.45457 2.923874 5.4486357 1.167522 2.1554643 -306.45457 0 1706100 -306.45459 -306.45459 0.55727133 0.00063309497 1.0569508 0.61423004 -306.45459 0 1706200 -306.45459 -306.45459 0.6233103 -0.0067707413 1.1172289 0.75947278 -306.45459 0 1706300 -306.45459 -306.45459 0.34828685 -0.1351382 0.7535373 0.42646144 -306.45459 0 1706400 -306.45459 -306.45459 -0.028089806 -0.038465798 0.033669454 -0.079473076 -306.45459 0 1706500 -306.45459 -306.45459 -0.0082947257 -0.0048055904 -0.03238614 0.012307553 -306.45459 0 1706600 -306.45459 -306.45459 -0.0040095849 -0.004170908 -0.025482003 0.017624157 -306.45459 0 1706640 -306.45459 -306.45459 -0.0012026025 -0.0037517438 -0.0068734245 0.0070173607 -306.45459 0 Loop time of 1.04757 on 1 procs for 671 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 = -306.454427819 -306.454586613 -306.454586613 Force two-norm initial, final = 0.21545 1.52546e-05 Force max component initial, final = 0.162696 8.30201e-06 Final line search alpha, max atom move = 1 8.30201e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92531 | 0.92531 | 0.92531 | 0.0 | 88.33 Neigh | 0.0071962 | 0.0071962 | 0.0071962 | 0.0 | 0.69 Comm | 0.029206 | 0.029206 | 0.029206 | 0.0 | 2.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.08506 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706640 -306.45046 -306.45046 -98.834914 -273.71448 -10.489531 -12.300733 -306.45046 0 1706700 -306.45089 -306.45089 7.2312249 10.90652 4.2286009 6.5585542 -306.45089 0 1706800 -306.4509 -306.4509 0.75906353 0.68759952 -0.14053723 1.7301283 -306.4509 0 1706900 -306.4509 -306.4509 0.81744301 0.25075892 0.54423282 1.6573373 -306.4509 0 1707000 -306.4509 -306.4509 -0.028323263 1.6513039 -2.127524 0.39125027 -306.4509 0 1707100 -306.4509 -306.4509 0.061254386 0.25870754 -0.2512753 0.17633092 -306.4509 0 1707200 -306.4509 -306.4509 0.10412198 0.037836126 0.12302753 0.15150229 -306.4509 0 1707300 -306.4509 -306.4509 0.083739075 -0.082151577 0.30106288 0.03230592 -306.4509 0 1707400 -306.4509 -306.4509 -0.030420595 0.0015337909 -0.088393695 -0.0044018807 -306.4509 0 1707500 -306.4509 -306.4509 -0.018597848 0.0078721582 -0.023981185 -0.039684516 -306.4509 0 1707600 -306.4509 -306.4509 -0.00010382875 -0.0026623137 0.0010362548 0.0013145727 -306.4509 0 1707601 -306.4509 -306.4509 0.00053588458 0.00050586199 0.00057505476 0.00052673699 -306.4509 0 Loop time of 0.915728 on 1 procs for 961 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 = -306.450456195 -306.45090038 -306.45090038 Force two-norm initial, final = 0.33217 1.19323e-06 Force max component initial, final = 0.323888 6.80259e-07 Final line search alpha, max atom move = 1 6.80259e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80086 | 0.80086 | 0.80086 | 0.0 | 87.46 Neigh | 0.018882 | 0.018882 | 0.018882 | 0.0 | 2.06 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 2.47 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.09 Other | | 0.07234 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 19 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 : 1707601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707601 -306.45351 -306.45351 -170.78715 -363.33966 -18.485686 -130.53609 -306.45351 0 1707700 -306.4546 -306.4546 -3.7697804 -5.9417116 -6.7974313 1.4298016 -306.4546 0 1707800 -306.45461 -306.45461 -0.61325355 -0.44063197 -0.60188917 -0.7972395 -306.45461 0 1707900 -306.45461 -306.45461 -0.011577332 -0.043339442 -0.01977823 0.028385675 -306.45461 0 1708000 -306.45461 -306.45461 0.0016294576 0.0013482027 0.0021233992 0.0014167709 -306.45461 0 1708100 -306.45461 -306.45461 -1.1523004e-05 8.9519235e-05 5.2538139e-07 -0.00012461363 -306.45461 0 1708200 -306.45461 -306.45461 -1.5578481e-08 -1.3266252e-08 -1.4549199e-08 -1.8919993e-08 -306.45461 0 1708300 -306.45461 -306.45461 -5.385951e-09 2.4425133e-09 -6.5295839e-10 -1.7947408e-08 -306.45461 0 1708400 -306.45461 -306.45461 1.8325768e-09 3.3879262e-09 2.5275351e-09 -4.1773088e-10 -306.45461 0 1708417 -306.45461 -306.45461 5.7177908e-10 1.9893669e-09 1.9513671e-10 -4.6916639e-10 -306.45461 0 Loop time of 0.869083 on 1 procs for 816 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 = -306.453507726 -306.454614922 -306.454614922 Force two-norm initial, final = 0.468157 3.61646e-12 Force max component initial, final = 0.429869 2.35387e-12 Final line search alpha, max atom move = 1 2.35387e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77298 | 0.77298 | 0.77298 | 0.0 | 88.94 Neigh | 0.014035 | 0.014035 | 0.014035 | 0.0 | 1.61 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 2.29 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.14 Other | | 0.06081 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1708417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708417 -306.46358 -306.46358 -213.07188 -387.99308 -24.846272 -226.37628 -306.46358 0 1708500 -306.46541 -306.46541 19.816683 17.224554 15.702285 26.523211 -306.46541 0 1708600 -306.46543 -306.46543 1.7134818 4.0601342 0.59006423 0.49024699 -306.46543 0 1708700 -306.46543 -306.46543 1.1212286 0.86158286 1.5063617 0.99574133 -306.46543 0 1708800 -306.46543 -306.46543 -0.15246437 -0.22472344 -0.016299527 -0.21637015 -306.46543 0 1708900 -306.46543 -306.46543 0.0020458958 0.0092149904 -0.0050145473 0.0019372442 -306.46543 0 1709000 -306.46543 -306.46543 0.00020937718 0.00054776457 0.00041021602 -0.00032984905 -306.46543 0 1709100 -306.46543 -306.46543 -3.0098378e-06 -0.0013066157 0.00019926689 0.0010983192 -306.46543 0 1709200 -306.46543 -306.46543 5.5975296e-08 -7.4072044e-09 1.303712e-07 4.4961893e-08 -306.46543 0 1709225 -306.46543 -306.46543 -1.1187475e-07 -1.7768626e-07 -1.5294555e-08 -1.4264344e-07 -306.46543 0 Loop time of 0.699021 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.463576371 -306.465431537 -306.465431537 Force two-norm initial, final = 0.545433 2.78698e-10 Force max component initial, final = 0.458888 2.10148e-10 Final line search alpha, max atom move = 1 2.10148e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5981 | 0.5981 | 0.5981 | 0.0 | 85.56 Neigh | 0.02177 | 0.02177 | 0.02177 | 0.0 | 3.11 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 2.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.10 Other | | 0.05855 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1709225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709225 -306.47974 -306.47974 -216.03956 -339.65354 -27.675684 -280.78945 -306.47974 0 1709300 -306.48188 -306.48188 23.495341 39.125532 3.3306767 28.029816 -306.48188 0 1709400 -306.48195 -306.48195 -1.0016687 -0.87633731 -1.2741815 -0.85448731 -306.48195 0 1709500 -306.48196 -306.48196 -1.0980245 -1.4353468 -0.72100319 -1.1377235 -306.48196 0 1709600 -306.48196 -306.48196 -0.42620255 1.906509 -1.5232814 -1.6618352 -306.48196 0 1709700 -306.48196 -306.48196 -0.20967835 -0.33272984 -0.29135181 -0.0049534037 -306.48196 0 1709800 -306.48196 -306.48196 -0.070801619 -0.068486475 -0.091804624 -0.052113757 -306.48196 0 1709900 -306.48196 -306.48196 -0.030253671 -0.012138279 -0.058293894 -0.02032884 -306.48196 0 1710000 -306.48196 -306.48196 -0.0085705165 -0.016797454 -0.00035690109 -0.008557194 -306.48196 0 1710096 -306.48196 -306.48196 -1.8259107e-05 4.9787299e-05 0.0001997345 -0.00030429912 -306.48196 0 Loop time of 1.40886 on 1 procs for 871 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 = -306.479740977 -306.481957159 -306.481957159 Force two-norm initial, final = 0.536812 4.35932e-07 Force max component initial, final = 0.401542 3.59747e-07 Final line search alpha, max atom move = 1 3.59747e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2147 | 1.2147 | 1.2147 | 0.0 | 86.22 Neigh | 0.019898 | 0.019898 | 0.019898 | 0.0 | 1.41 Comm | 0.040188 | 0.040188 | 0.040188 | 0.0 | 2.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.133 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710096 -306.49885 -306.49885 -174.61533 -226.17316 -25.348723 -272.32411 -306.49885 0 1710100 -306.49932 -306.49932 -361.50949 -271.63576 -624.88631 -188.00641 -306.49932 0 1710200 -306.50062 -306.50062 1.5350271 -4.3398496 10.567968 -1.6230368 -306.50062 0 1710300 -306.50065 -306.50065 -0.053970449 0.33710175 0.14718188 -0.64619497 -306.50065 0 1710400 -306.50065 -306.50065 0.67807459 0.4646923 0.77851427 0.79101721 -306.50065 0 1710500 -306.50065 -306.50065 -0.12146922 -0.11428564 -0.11967836 -0.13044365 -306.50065 0 1710582 -306.50065 -306.50065 -0.0031205921 0.0079389167 0.0019485437 -0.019249237 -306.50065 0 Loop time of 0.731364 on 1 procs for 486 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.498846644 -306.500647195 -306.500647195 Force two-norm initial, final = 0.43381 4.28519e-05 Force max component initial, final = 0.321795 2.27482e-05 Final line search alpha, max atom move = 1 2.27482e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63948 | 0.63948 | 0.63948 | 0.0 | 87.44 Neigh | 0.01686 | 0.01686 | 0.01686 | 0.0 | 2.31 Comm | 0.024162 | 0.024162 | 0.024162 | 0.0 | 3.30 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.06 Other | | 0.05037 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1710582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710582 -306.51494 -306.51494 -94.258081 -79.561829 -15.451792 -187.76062 -306.51494 0 1710600 -306.51554 -306.51554 -110.37183 -138.32573 -93.92433 -98.865419 -306.51554 0 1710700 -306.51571 -306.51571 4.8526479 11.204253 1.9077787 1.445912 -306.51571 0 1710800 -306.51572 -306.51572 2.5332212 4.9246859 1.4206665 1.2543113 -306.51572 0 1710900 -306.51573 -306.51573 2.006449 0.96824623 0.8414718 4.2096291 -306.51573 0 1711000 -306.51574 -306.51574 0.78688866 1.1850398 0.64015589 0.53547027 -306.51574 0 1711100 -306.51574 -306.51574 0.23976255 -0.063771849 0.67467194 0.10838757 -306.51574 0 1711200 -306.51574 -306.51574 0.63456792 0.76677275 0.74498189 0.39194912 -306.51574 0 1711300 -306.51574 -306.51574 0.0041988033 -0.032881726 0.040967248 0.0045108879 -306.51574 0 1711400 -306.51574 -306.51574 -0.0012531361 -0.0017842917 0.00076063994 -0.0027357564 -306.51574 0 1711500 -306.51574 -306.51574 -1.6788189e-05 0.00012518326 -0.00013405172 -4.1496107e-05 -306.51574 0 1711600 -306.51574 -306.51574 -1.3609781e-05 -2.174636e-06 -2.4653063e-05 -1.4001643e-05 -306.51574 0 1711700 -306.51574 -306.51574 4.4465755e-07 -3.1453597e-07 8.2592147e-07 8.2258716e-07 -306.51574 0 1711800 -306.51574 -306.51574 -9.4331903e-10 -3.4638039e-09 2.5775855e-09 -1.9437387e-09 -306.51574 0 1711808 -306.51574 -306.51574 -3.6213398e-09 -4.0507739e-09 -4.0078614e-09 -2.8053842e-09 -306.51574 0 Loop time of 1.58 on 1 procs for 1226 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 = -306.514944952 -306.515742599 -306.515742599 Force two-norm initial, final = 0.252682 9.19392e-12 Force max component initial, final = 0.221781 4.78361e-12 Final line search alpha, max atom move = 1 4.78361e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.398 | 1.398 | 1.398 | 0.0 | 88.48 Neigh | 0.040478 | 0.040478 | 0.040478 | 0.0 | 2.56 Comm | 0.032775 | 0.032775 | 0.032775 | 0.0 | 2.07 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.07 Other | | 0.1074 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1711808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711808 -306.5206 -306.5206 5.9735649 44.602545 7.5770261 -34.258876 -306.5206 0 1711900 -306.52068 -306.52068 0.51854676 0.65637646 0.11192674 0.78733707 -306.52068 0 1712000 -306.52068 -306.52068 -0.78955302 -1.7890242 0.29900651 -0.8786414 -306.52068 0 1712100 -306.52068 -306.52068 -0.18257793 -0.066136782 -0.095873604 -0.3857234 -306.52068 0 1712200 -306.52068 -306.52068 -0.026098803 -0.027266879 -0.013352969 -0.037676562 -306.52068 0 1712300 -306.52068 -306.52068 -0.03868902 -0.032219026 -0.070067845 -0.013780188 -306.52068 0 1712356 -306.52068 -306.52068 -0.057636543 -0.046469735 -0.057805551 -0.068634344 -306.52068 0 Loop time of 0.669133 on 1 procs for 548 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 = -306.520604065 -306.520679691 -306.520679691 Force two-norm initial, final = 0.0708072 0.000119957 Force max component initial, final = 0.0526718 8.10578e-05 Final line search alpha, max atom move = 1 8.10578e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54613 | 0.54613 | 0.54613 | 0.0 | 81.62 Neigh | 0.02655 | 0.02655 | 0.02655 | 0.0 | 3.97 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 4.43 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.07 Other | | 0.06626 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1712356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712356 -306.51037 -306.51037 104.07008 114.50749 38.469334 159.2334 -306.51037 0 1712400 -306.51083 -306.51083 3.643594 0.81621966 -3.4027209 13.517283 -306.51083 0 1712500 -306.51092 -306.51092 -3.7320758 -3.4336916 -2.5150446 -5.2474911 -306.51092 0 1712600 -306.51092 -306.51092 0.42289904 0.38226936 0.42409719 0.46233056 -306.51092 0 1712700 -306.51092 -306.51092 0.047568367 0.020287339 0.096135045 0.026282716 -306.51092 0 1712800 -306.51092 -306.51092 0.040349581 -0.012762356 -0.0062362203 0.14004732 -306.51092 0 1712900 -306.51092 -306.51092 0.0048671903 0.005330146 0.0063251792 0.0029462456 -306.51092 0 1713000 -306.51092 -306.51092 0.016853877 0.015488318 0.016452914 0.018620398 -306.51092 0 1713100 -306.51092 -306.51092 3.3222796e-05 -0.00088559592 -0.00021896324 0.0012042275 -306.51092 0 1713200 -306.51092 -306.51092 2.6293925e-07 3.0457205e-07 5.1899643e-07 -3.4750733e-08 -306.51092 0 1713300 -306.51092 -306.51092 2.7293854e-08 3.6161907e-08 1.6507019e-08 2.9212636e-08 -306.51092 0 1713369 -306.51092 -306.51092 -3.7551001e-09 -7.5725327e-09 -2.0086282e-09 -1.6841395e-09 -306.51092 0 Loop time of 1.22275 on 1 procs for 1013 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 = -306.51036837 -306.510923015 -306.510923015 Force two-norm initial, final = 0.244649 1.09357e-11 Force max component initial, final = 0.188039 8.94411e-12 Final line search alpha, max atom move = 1 8.94411e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0228 | 1.0228 | 1.0228 | 0.0 | 83.65 Neigh | 0.027004 | 0.027004 | 0.027004 | 0.0 | 2.21 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 2.13 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.08 Other | | 0.1458 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1713369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713369 -306.48439 -306.48439 191.26637 148.64857 72.632645 352.51791 -306.48439 0 1713400 -306.48643 -306.48643 -4.1912374 4.6278945 -10.048228 -7.1533791 -306.48643 0 1713500 -306.48688 -306.48688 4.0265819 30.213084 -5.4686169 -12.664722 -306.48688 0 1713600 -306.48689 -306.48689 0.69641659 0.022886594 0.89513292 1.1712303 -306.48689 0 1713700 -306.48689 -306.48689 0.38134289 0.37839343 0.54042735 0.22520789 -306.48689 0 1713800 -306.48689 -306.48689 0.014568773 -0.12616712 0.18296303 -0.013089594 -306.48689 0 1713900 -306.48689 -306.48689 0.033262283 0.040488805 0.027943219 0.031354825 -306.48689 0 1714000 -306.48689 -306.48689 0.00090577559 0.0019172006 0.0030941174 -0.0022939912 -306.48689 0 1714100 -306.48689 -306.48689 -0.0033007529 -0.007075041 -0.0012548403 -0.0015723775 -306.48689 0 1714182 -306.48689 -306.48689 -4.8063203e-07 -3.3475817e-06 2.052776e-05 -1.8622075e-05 -306.48689 0 Loop time of 1.08042 on 1 procs for 813 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.484394307 -306.486889913 -306.486889913 Force two-norm initial, final = 0.480329 3.32515e-08 Force max component initial, final = 0.416377 2.42587e-08 Final line search alpha, max atom move = 1 2.42587e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82368 | 0.82368 | 0.82368 | 0.0 | 76.24 Neigh | 0.056721 | 0.056721 | 0.056721 | 0.0 | 5.25 Comm | 0.069662 | 0.069662 | 0.069662 | 0.0 | 6.45 Output | 0.016272 | 0.016272 | 0.016272 | 0.0 | 1.51 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.07 Other | | 0.1134 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1714182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714182 -306.44887 -306.44887 255.47883 160.65827 107.27042 498.50781 -306.44887 0 1714200 -306.45283 -306.45283 -49.921361 -67.990959 -23.596207 -58.176918 -306.45283 0 1714300 -306.45391 -306.45391 -2.2139711 1.5668836 -4.3679802 -3.8408168 -306.45391 0 1714400 -306.45395 -306.45395 -0.2127371 -0.47492789 -0.17135962 0.0080762046 -306.45395 0 1714500 -306.45395 -306.45395 -0.86389458 -0.90452436 -1.1163711 -0.5707883 -306.45395 0 1714600 -306.45396 -306.45396 0.32302507 0.5337854 0.25276067 0.18252914 -306.45396 0 1714700 -306.45396 -306.45396 0.53141957 0.56444664 0.43359479 0.5962173 -306.45396 0 1714800 -306.45396 -306.45396 0.16946993 0.30478125 0.0070344285 0.19659411 -306.45396 0 1714900 -306.45396 -306.45396 0.99759267 0.66008364 1.1826715 1.1500229 -306.45396 0 1715000 -306.45396 -306.45396 0.13741252 0.18656966 0.18721532 0.038452573 -306.45396 0 1715100 -306.45396 -306.45396 0.011343979 -0.0044141801 0.041407801 -0.0029616842 -306.45396 0 1715200 -306.45396 -306.45396 0.021956567 0.036020363 0.007910538 0.021938801 -306.45396 0 1715300 -306.45396 -306.45396 0.00012218129 0.0028773994 0.0023062231 -0.0048170786 -306.45396 0 1715350 -306.45396 -306.45396 -3.193007e-05 6.9703505e-05 0.00057828596 -0.00074377967 -306.45396 0 Loop time of 1.65579 on 1 procs for 1168 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 = -306.448872755 -306.453955372 -306.453955372 Force two-norm initial, final = 0.663113 1.1325e-06 Force max component initial, final = 0.589062 8.78683e-07 Final line search alpha, max atom move = 1 8.78683e-07 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 81.68 Neigh | 0.12586 | 0.12586 | 0.12586 | 0.0 | 7.60 Comm | 0.059403 | 0.059403 | 0.059403 | 0.0 | 3.59 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.08 Other | | 0.1166 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1715350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715350 -306.41223 -306.41223 285.95069 157.6512 135.69981 564.50107 -306.41223 0 1715400 -306.41842 -306.41842 54.396531 115.35638 26.06802 21.765193 -306.41842 0 1715500 -306.41905 -306.41905 13.113429 3.3876632 18.46263 17.489993 -306.41905 0 1715600 -306.4191 -306.4191 0.42067918 0.40761079 0.41799618 0.43643058 -306.4191 0 1715700 -306.4191 -306.4191 0.11365465 0.077311076 0.045194558 0.21845831 -306.4191 0 1715800 -306.4191 -306.4191 0.32669125 0.48162706 0.45210458 0.046342115 -306.4191 0 1715900 -306.4191 -306.4191 0.0006043315 -0.0003300396 0.0016742437 0.00046879039 -306.4191 0 1716000 -306.4191 -306.4191 1.2611231e-05 1.44803e-05 1.1807963e-05 1.154543e-05 -306.4191 0 1716100 -306.4191 -306.4191 -2.1308019e-08 1.9243226e-08 -3.6192352e-08 -4.6974931e-08 -306.4191 0 1716174 -306.4191 -306.4191 -3.4702672e-09 -1.9104397e-09 -1.2050417e-08 3.5500545e-09 -306.4191 0 Loop time of 0.816732 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 = -306.412229424 -306.419100047 -306.419100047 Force two-norm initial, final = 0.751321 1.7382e-11 Force max component initial, final = 0.667429 1.42568e-11 Final line search alpha, max atom move = 1 1.42568e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6704 | 0.6704 | 0.6704 | 0.0 | 82.08 Neigh | 0.049337 | 0.049337 | 0.049337 | 0.0 | 6.04 Comm | 0.025124 | 0.025124 | 0.025124 | 0.0 | 3.08 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.10 Other | | 0.07088 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1716174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716174 -306.38027 -306.38027 281.46697 142.67481 150.04124 551.68487 -306.38027 0 1716200 -306.38653 -306.38653 -89.211468 -99.347196 -76.068663 -92.218544 -306.38653 0 1716300 -306.38719 -306.38719 -5.9477582 5.0385891 -14.336492 -8.5453713 -306.38719 0 1716400 -306.3874 -306.3874 0.34140535 -0.2454558 0.18982554 1.0798463 -306.3874 0 1716500 -306.3874 -306.3874 1.3384211 1.105146 0.21484737 2.6952699 -306.3874 0 1716600 -306.3874 -306.3874 0.015532025 0.033278062 0.049184971 -0.035866958 -306.3874 0 1716700 -306.3874 -306.3874 0.024673458 -0.045734058 -0.021796676 0.14155111 -306.3874 0 1716800 -306.3874 -306.3874 0.00060986075 0.0011325798 -0.00020983795 0.00090684038 -306.3874 0 1716900 -306.3874 -306.3874 5.5700982e-06 8.4966093e-06 3.322225e-06 4.8914604e-06 -306.3874 0 1717000 -306.3874 -306.3874 -9.1269131e-09 -7.7139738e-08 1.7069442e-08 3.2689557e-08 -306.3874 0 1717100 -306.3874 -306.3874 -1.0356651e-08 1.3621367e-08 -1.1604084e-08 -3.3087236e-08 -306.3874 0 1717174 -306.3874 -306.3874 3.0254392e-09 3.4514687e-09 3.1492204e-09 2.4756284e-09 -306.3874 0 Loop time of 1.28287 on 1 procs for 1000 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 = -306.380273483 -306.387403211 -306.387403211 Force two-norm initial, final = 0.743152 6.49341e-12 Force max component initial, final = 0.652693 4.08657e-12 Final line search alpha, max atom move = 1 4.08657e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 83.10 Neigh | 0.05932 | 0.05932 | 0.05932 | 0.0 | 4.62 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 2.67 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.08 Other | | 0.1221 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717174 -306.35474 -306.35474 253.6794 119.91 149.11064 492.01755 -306.35474 0 1717200 -306.36055 -306.36055 -41.622903 -31.491496 -34.785792 -58.591422 -306.36055 0 1717300 -306.36099 -306.36099 -3.8903129 8.0757602 -18.857066 -0.88963253 -306.36099 0 1717400 -306.36106 -306.36106 1.5028297 1.2465242 1.6706017 1.5913631 -306.36106 0 1717500 -306.36106 -306.36106 0.33077861 0.69050853 0.28227549 0.019551814 -306.36106 0 1717600 -306.36106 -306.36106 0.0063302519 0.071256209 -0.22741985 0.17515439 -306.36106 0 1717700 -306.36106 -306.36106 0.099276601 0.064196054 0.15946094 0.074172806 -306.36106 0 1717800 -306.36106 -306.36106 0.041347809 0.19944773 -0.0020562351 -0.073348072 -306.36106 0 1717900 -306.36106 -306.36106 0.069053457 0.068449637 0.073939968 0.064770766 -306.36106 0 1718000 -306.36106 -306.36106 0.0032327712 0.00051847761 0.0083884835 0.00079135237 -306.36106 0 1718100 -306.36106 -306.36106 2.6402311e-05 5.6129671e-05 5.5894857e-05 -3.2817594e-05 -306.36106 0 1718113 -306.36106 -306.36106 2.6920536e-05 4.0008761e-05 -4.4247982e-06 4.5177645e-05 -306.36106 0 Loop time of 1.06711 on 1 procs for 939 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 = -306.354744927 -306.361056568 -306.361056568 Force two-norm initial, final = 0.67455 8.58848e-08 Force max component initial, final = 0.582454 5.34799e-08 Final line search alpha, max atom move = 1 5.34799e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87478 | 0.87478 | 0.87478 | 0.0 | 81.98 Neigh | 0.045608 | 0.045608 | 0.045608 | 0.0 | 4.27 Comm | 0.064298 | 0.064298 | 0.064298 | 0.0 | 6.03 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.08 Other | | 0.08134 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 76 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 : 1718113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718113 -306.3352 -306.3352 217.77606 95.267145 135.64978 422.41126 -306.3352 0 1718200 -306.34032 -306.34032 1.0575632 0.53484394 -0.86885951 3.5067052 -306.34032 0 1718300 -306.34036 -306.34036 -0.25255771 0.072175529 -0.65853286 -0.1713158 -306.34036 0 1718400 -306.34036 -306.34036 -0.21481347 -0.17430018 -0.32129878 -0.14884146 -306.34036 0 1718500 -306.34036 -306.34036 0.045544264 -0.28634235 0.13418853 0.28878661 -306.34036 0 1718600 -306.34036 -306.34036 -0.009325781 -0.0018823892 -0.03146028 0.0053653259 -306.34036 0 1718700 -306.34036 -306.34036 -2.7454258e-06 -0.00065967083 0.00037969755 0.00027173701 -306.34036 0 1718800 -306.34036 -306.34036 -9.5647196e-05 -0.00010362477 -8.587966e-05 -9.7437153e-05 -306.34036 0 1718900 -306.34036 -306.34036 -6.0351178e-09 -3.8667408e-08 1.3331951e-08 7.2301041e-09 -306.34036 0 1719000 -306.34036 -306.34036 5.0786361e-09 5.93981e-09 3.0040007e-09 6.2920975e-09 -306.34036 0 1719027 -306.34036 -306.34036 -8.9466156e-10 -9.0735703e-10 -1.8862139e-09 1.0958625e-10 -306.34036 0 Loop time of 1.00286 on 1 procs for 914 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 = -306.335204237 -306.34035828 -306.34035828 Force two-norm initial, final = 0.588207 4.24287e-12 Force max component initial, final = 0.500317 2.23485e-12 Final line search alpha, max atom move = 1 2.23485e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81395 | 0.81395 | 0.81395 | 0.0 | 81.16 Neigh | 0.066382 | 0.066382 | 0.066382 | 0.0 | 6.62 Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 2.97 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.09 Other | | 0.09164 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1719027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719027 -306.32077 -306.32077 189.37745 85.631239 113.25819 369.24293 -306.32077 0 1719100 -306.3248 -306.3248 -0.14203723 3.0380861 -2.7511418 -0.71305604 -306.3248 0 1719200 -306.32486 -306.32486 0.19639586 0.17107316 0.31172594 0.10638847 -306.32486 0 1719300 -306.32486 -306.32486 0.074050301 -0.19244899 0.15803183 0.25656806 -306.32486 0 1719400 -306.32486 -306.32486 0.094829546 0.1086677 0.096415779 0.079405164 -306.32486 0 1719457 -306.32486 -306.32486 0.000234027 0.00023556978 0.00022792983 0.00023858138 -306.32486 0 Loop time of 0.45543 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.320766506 -306.324862684 -306.324862684 Force two-norm initial, final = 0.517358 5.5024e-07 Force max component initial, final = 0.437535 2.82719e-07 Final line search alpha, max atom move = 1 2.82719e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36612 | 0.36612 | 0.36612 | 0.0 | 80.39 Neigh | 0.034705 | 0.034705 | 0.034705 | 0.0 | 7.62 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.12 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.03983 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719457 -306.31053 -306.31053 177.93854 105.41489 85.268229 343.13251 -306.31053 0 1719500 -306.31368 -306.31368 -9.4410124 -18.559855 -5.711791 -4.0513913 -306.31368 0 1719600 -306.3138 -306.3138 -8.8535337 -5.0699743 -11.944498 -9.5461284 -306.3138 0 1719700 -306.31381 -306.31381 -0.14665527 -0.011267213 -0.20172736 -0.22697122 -306.31381 0 1719800 -306.31381 -306.31381 -0.15213559 -0.18434661 -0.077151368 -0.19490879 -306.31381 0 1719882 -306.31381 -306.31381 -0.0011117555 -0.014928739 0.0044580413 0.0071354315 -306.31381 0 Loop time of 0.568371 on 1 procs for 425 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 = -306.310529581 -306.313809154 -306.313809154 Force two-norm initial, final = 0.479734 2.08184e-05 Force max component initial, final = 0.406749 1.77024e-05 Final line search alpha, max atom move = 1 1.77024e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46189 | 0.46189 | 0.46189 | 0.0 | 81.26 Neigh | 0.037338 | 0.037338 | 0.037338 | 0.0 | 6.57 Comm | 0.030172 | 0.030172 | 0.030172 | 0.0 | 5.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.08 Other | | 0.03847 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1719882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719882 -306.30373 -306.30373 172.85903 131.56292 54.321386 332.6928 -306.30373 0 1719900 -306.30604 -306.30604 -10.498662 75.770339 -86.678144 -20.588181 -306.30604 0 1720000 -306.30632 -306.30632 -0.14225387 0.42521254 -1.1705067 0.31853254 -306.30632 0 1720100 -306.30633 -306.30633 -0.53959317 -1.0539223 -0.45738639 -0.10747077 -306.30633 0 1720200 -306.30633 -306.30633 -0.44884744 -0.7844513 -0.44179168 -0.12029934 -306.30633 0 1720300 -306.30633 -306.30633 0.16181011 0.34958666 0.13225104 0.0035926303 -306.30633 0 1720400 -306.30633 -306.30633 -0.045054875 0.040036668 0.011105753 -0.18630705 -306.30633 0 1720500 -306.30633 -306.30633 -0.0039489926 -0.00099397049 -0.0025525532 -0.008300454 -306.30633 0 1720600 -306.30633 -306.30633 -0.0023269349 -0.0018955617 -0.0038777942 -0.0012074489 -306.30633 0 1720700 -306.30633 -306.30633 0.00010504716 0.00023422778 -3.7458488e-05 0.00011837218 -306.30633 0 1720800 -306.30633 -306.30633 1.4994089e-07 -1.0932495e-06 -3.1880537e-07 1.8618776e-06 -306.30633 0 1720900 -306.30633 -306.30633 9.6255421e-08 1.0380848e-07 8.193359e-08 1.0302419e-07 -306.30633 0 1720988 -306.30633 -306.30633 -3.2963591e-09 3.2667929e-09 -1.3904214e-09 -1.1765449e-08 -306.30633 0 Loop time of 1.20066 on 1 procs for 1106 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 = -306.303727961 -306.306331189 -306.306331189 Force two-norm initial, final = 0.462814 1.52512e-11 Force max component initial, final = 0.394511 1.39522e-11 Final line search alpha, max atom move = 1 1.39522e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 84.24 Neigh | 0.059069 | 0.059069 | 0.059069 | 0.0 | 4.92 Comm | 0.03062 | 0.03062 | 0.03062 | 0.0 | 2.55 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.09 Other | | 0.09817 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1720988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720988 -306.29955 -306.29955 157.23999 139.07682 22.331674 310.31148 -306.29955 0 1721000 -306.30112 -306.30112 7.3783636 21.816675 -0.56766211 0.88607744 -306.30112 0 1721100 -306.30146 -306.30146 0.59316102 -4.7522957 -10.502045 17.033824 -306.30146 0 1721200 -306.30147 -306.30147 0.018263935 0.13335886 -0.041944367 -0.036622688 -306.30147 0 1721300 -306.30147 -306.30147 0.096332282 0.10971702 0.088036225 0.091243602 -306.30147 0 1721400 -306.30147 -306.30147 -5.6243189e-05 -0.0062602508 0.004841589 0.0012499323 -306.30147 0 1721500 -306.30147 -306.30147 6.6769142e-07 3.1441817e-06 1.9678031e-06 -3.1089105e-06 -306.30147 0 1721575 -306.30147 -306.30147 1.3098367e-09 -1.4111392e-09 -2.2996568e-09 7.6403062e-09 -306.30147 0 Loop time of 0.799948 on 1 procs for 587 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 = -306.29954672 -306.301467205 -306.301467205 Force two-norm initial, final = 0.42997 2.79518e-11 Force max component initial, final = 0.368092 9.06319e-12 Final line search alpha, max atom move = 1 9.06319e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67082 | 0.67082 | 0.67082 | 0.0 | 83.86 Neigh | 0.027366 | 0.027366 | 0.027366 | 0.0 | 3.42 Comm | 0.036921 | 0.036921 | 0.036921 | 0.0 | 4.62 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.06413 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1721575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721575 -306.29678 -306.29678 125.47221 120.80236 -6.9347753 262.54903 -306.29678 0 1721600 -306.29793 -306.29793 -21.492297 -83.220073 10.744687 7.9984947 -306.29793 0 1721700 -306.29802 -306.29802 -2.5085872 -1.4775584 -3.8026628 -2.2455403 -306.29802 0 1721800 -306.29803 -306.29803 -0.049006632 0.1166206 -0.23056458 -0.033075917 -306.29803 0 1721900 -306.29803 -306.29803 0.097821784 0.13362556 0.080001685 0.079838111 -306.29803 0 1722000 -306.29803 -306.29803 0.043029911 0.028825105 0.050821442 0.049443188 -306.29803 0 1722100 -306.29803 -306.29803 0.0046837161 0.0052928465 0.0052466716 0.0035116301 -306.29803 0 1722200 -306.29803 -306.29803 0.00013889046 0.00017522067 5.1564142e-05 0.00018988656 -306.29803 0 1722300 -306.29803 -306.29803 6.0208118e-06 1.1876094e-06 1.0841949e-05 6.0328765e-06 -306.29803 0 1722400 -306.29803 -306.29803 1.4433961e-07 1.1311429e-07 1.9475104e-07 1.2515352e-07 -306.29803 0 1722470 -306.29803 -306.29803 -3.693327e-09 -4.1243002e-09 -6.5033323e-10 -6.3053476e-09 -306.29803 0 Loop time of 1.29495 on 1 procs for 895 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.296782017 -306.298026536 -306.298026536 Force two-norm initial, final = 0.362474 9.35079e-12 Force max component initial, final = 0.311527 7.48165e-12 Final line search alpha, max atom move = 1 7.48165e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 85.88 Neigh | 0.071844 | 0.071844 | 0.071844 | 0.0 | 5.55 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 1.88 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.07 Other | | 0.08549 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722470 -306.29432 -306.29432 88.708774 90.316338 -28.187715 203.9977 -306.29432 0 1722500 -306.29496 -306.29496 21.739742 4.1921255 25.633251 35.39385 -306.29496 0 1722600 -306.29502 -306.29502 0.69915866 0.68632545 0.64585582 0.76529471 -306.29502 0 1722700 -306.29502 -306.29502 0.04799024 0.052244069 0.060935756 0.030790895 -306.29502 0 1722800 -306.29502 -306.29502 -3.5800687e-05 0.00031542849 -0.00073370827 0.00031087772 -306.29502 0 1722900 -306.29502 -306.29502 2.5160785e-05 1.84642e-05 2.0073851e-05 3.6944306e-05 -306.29502 0 1723000 -306.29502 -306.29502 -1.4114927e-08 -8.5268623e-09 6.4763485e-09 -4.0294267e-08 -306.29502 0 1723100 -306.29502 -306.29502 -6.0165771e-09 -4.9321155e-08 1.1936201e-08 1.9335222e-08 -306.29502 0 1723144 -306.29502 -306.29502 -1.1898575e-08 1.000109e-08 -5.0872017e-09 -4.0609612e-08 -306.29502 0 Loop time of 0.763815 on 1 procs for 674 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 = -306.294317764 -306.295022943 -306.295022943 Force two-norm initial, final = 0.280967 5.0205e-11 Force max component initial, final = 0.242108 4.81957e-11 Final line search alpha, max atom move = 1 4.81957e-11 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67162 | 0.67162 | 0.67162 | 0.0 | 87.93 Neigh | 0.020757 | 0.020757 | 0.020757 | 0.0 | 2.72 Comm | 0.017238 | 0.017238 | 0.017238 | 0.0 | 2.26 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.05338 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1723144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723144 -306.29191 -306.29191 57.331925 63.637261 -38.845903 147.20442 -306.29191 0 1723200 -306.29224 -306.29224 8.5072935 5.7095134 12.092114 7.7202527 -306.29224 0 1723300 -306.29225 -306.29225 1.1898704 1.6894514 -1.1417708 3.0219305 -306.29225 0 1723400 -306.29225 -306.29225 1.3344977 2.2088193 2.4869102 -0.69223638 -306.29225 0 1723500 -306.29225 -306.29225 0.6889697 0.75407381 0.63249599 0.6803393 -306.29225 0 1723600 -306.29225 -306.29225 0.033675926 0.17301573 -0.15356908 0.081581134 -306.29225 0 1723700 -306.29225 -306.29225 0.12671361 0.10886797 0.14530958 0.12596327 -306.29225 0 1723800 -306.29225 -306.29225 0.091165528 0.078496381 0.13577404 0.059226162 -306.29225 0 1723900 -306.29225 -306.29225 0.02237427 0.012218803 0.013868851 0.041035157 -306.29225 0 1724000 -306.29225 -306.29225 2.1339401e-06 4.8464348e-06 2.0251231e-06 -4.6973762e-07 -306.29225 0 1724048 -306.29225 -306.29225 4.6726953e-06 3.6247277e-06 2.8846503e-06 7.508708e-06 -306.29225 0 Loop time of 0.801891 on 1 procs for 904 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 = -306.291911088 -306.292251984 -306.292251984 Force two-norm initial, final = 0.204901 1.22607e-08 Force max component initial, final = 0.174733 8.91272e-09 Final line search alpha, max atom move = 1 8.91272e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69507 | 0.69507 | 0.69507 | 0.0 | 86.68 Neigh | 0.0089188 | 0.0089188 | 0.0089188 | 0.0 | 1.11 Comm | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.81 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.10 Other | | 0.07434 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1724048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724048 -306.29017 -306.29017 32.728328 47.634347 -40.185294 90.735931 -306.29017 0 1724100 -306.29028 -306.29028 -15.680053 -20.247692 -10.204036 -16.588432 -306.29028 0 1724200 -306.29029 -306.29029 0.93415539 0.34834845 1.7667242 0.68739348 -306.29029 0 1724300 -306.29029 -306.29029 0.28695827 -0.26753275 0.76260258 0.36580497 -306.29029 0 1724391 -306.29029 -306.29029 -0.071225779 -0.035556964 -0.13497251 -0.04314786 -306.29029 0 Loop time of 0.436033 on 1 procs for 343 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.290170182 -306.290288429 -306.290288429 Force two-norm initial, final = 0.135064 0.000180516 Force max component initial, final = 0.107716 0.000160254 Final line search alpha, max atom move = 1 0.000160254 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37009 | 0.37009 | 0.37009 | 0.0 | 84.88 Neigh | 0.032064 | 0.032064 | 0.032064 | 0.0 | 7.35 Comm | 0.0086281 | 0.0086281 | 0.0086281 | 0.0 | 1.98 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.07 Other | | 0.0249 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1724391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724391 -306.28977 -306.28977 12.126258 41.527694 -36.182826 31.033906 -306.28977 0 1724400 -306.28978 -306.28978 -4.7726222 -13.889789 10.862145 -11.290223 -306.28978 0 1724500 -306.28978 -306.28978 0.086725439 0.17150945 -0.02577451 0.11444138 -306.28978 0 1724600 -306.28978 -306.28978 0.070126843 0.20869846 -0.068867994 0.070550066 -306.28978 0 1724700 -306.28978 -306.28978 0.0073872478 -0.014271951 0.015144048 0.021289647 -306.28978 0 1724800 -306.28978 -306.28978 0.00087673786 -0.00071457798 0.0021289924 0.0012157991 -306.28978 0 1724900 -306.28978 -306.28978 5.4707973e-08 1.09902e-06 -3.6606487e-07 -5.6883123e-07 -306.28978 0 1725000 -306.28978 -306.28978 3.8667533e-08 4.1635755e-08 -1.4614741e-08 8.8981584e-08 -306.28978 0 1725038 -306.28978 -306.28978 -6.6871526e-10 -2.2343185e-09 8.7759984e-10 -6.4942715e-10 -306.28978 0 Loop time of 0.715941 on 1 procs for 647 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 = -306.289768585 -306.28978422 -306.28978422 Force two-norm initial, final = 0.0758072 9.79926e-12 Force max component initial, final = 0.0493021 2.6525e-12 Final line search alpha, max atom move = 1 2.6525e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63147 | 0.63147 | 0.63147 | 0.0 | 88.20 Neigh | 0.0052435 | 0.0052435 | 0.0052435 | 0.0 | 0.73 Comm | 0.016702 | 0.016702 | 0.016702 | 0.0 | 2.33 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.09 Other | | 0.06175 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1725038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725038 -306.29085 -306.29085 -11.676987 32.079873 -31.064049 -36.046784 -306.29085 0 1725100 -306.29088 -306.29088 2.0358334 3.25095 1.0242464 1.8323037 -306.29088 0 1725200 -306.29088 -306.29088 1.2002863 1.6921042 0.96315139 0.94560336 -306.29088 0 1725300 -306.29088 -306.29088 0.30251278 0.0070665713 -0.059043999 0.95951578 -306.29088 0 1725400 -306.29088 -306.29088 -0.024105245 0.082971894 -0.36237195 0.20708432 -306.29088 0 1725500 -306.29088 -306.29088 0.032055633 0.023740698 0.055236845 0.017189357 -306.29088 0 1725600 -306.29088 -306.29088 -0.00070140067 -0.0013816242 -0.00073602803 1.3450185e-05 -306.29088 0 1725700 -306.29088 -306.29088 2.5837609e-05 9.1211146e-05 -4.2756841e-05 2.9058521e-05 -306.29088 0 1725800 -306.29088 -306.29088 2.1767581e-07 1.0301081e-05 -1.4282245e-05 4.6341918e-06 -306.29088 0 1725900 -306.29088 -306.29088 8.9148386e-10 2.940463e-09 1.9367583e-09 -2.2027697e-09 -306.29088 0 1725917 -306.29088 -306.29088 -1.4720598e-08 -1.615837e-08 -1.8965325e-08 -9.0381001e-09 -306.29088 0 Loop time of 0.855694 on 1 procs for 879 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 = -306.290851788 -306.290884724 -306.290884724 Force two-norm initial, final = 0.0706249 3.24982e-11 Force max component initial, final = 0.042796 2.25168e-11 Final line search alpha, max atom move = 1 2.25168e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74836 | 0.74836 | 0.74836 | 0.0 | 87.46 Neigh | 0.0068004 | 0.0068004 | 0.0068004 | 0.0 | 0.79 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 2.35 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.09 Other | | 0.07948 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1725917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725917 -306.29308 -306.29308 -42.945343 10.549393 -27.083555 -112.30187 -306.29308 0 1726000 -306.29327 -306.29327 -1.2170631 -1.9095339 1.1733312 -2.9149868 -306.29327 0 1726100 -306.29327 -306.29327 -0.99760149 -0.80808781 -1.3085594 -0.87615723 -306.29327 0 1726200 -306.29327 -306.29327 -1.4211658 -1.2676851 -0.95752288 -2.0382895 -306.29327 0 1726300 -306.29327 -306.29327 1.1454919 0.99295029 1.3157737 1.1277516 -306.29327 0 1726400 -306.29327 -306.29327 -0.11925992 -0.12627366 -0.13551324 -0.095992865 -306.29327 0 1726500 -306.29327 -306.29327 -0.11442672 -0.05836584 -0.20717059 -0.07774373 -306.29327 0 1726600 -306.29327 -306.29327 -0.023829623 -0.023961142 -0.016380317 -0.03114741 -306.29327 0 1726700 -306.29327 -306.29327 -0.0014962907 0.013383266 0.0033645068 -0.021236644 -306.29327 0 1726717 -306.29327 -306.29327 -0.00020173092 -0.00039257216 -0.00029183397 7.9213359e-05 -306.29327 0 Loop time of 0.963157 on 1 procs for 800 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293076629 -306.293274295 -306.293274295 Force two-norm initial, final = 0.144577 1.46564e-06 Force max component initial, final = 0.133325 4.66005e-07 Final line search alpha, max atom move = 1 4.66005e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84334 | 0.84334 | 0.84334 | 0.0 | 87.56 Neigh | 0.012291 | 0.012291 | 0.012291 | 0.0 | 1.28 Comm | 0.028665 | 0.028665 | 0.028665 | 0.0 | 2.98 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.08 Other | | 0.07798 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1726717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726717 -306.29581 -306.29581 -85.822294 -29.36565 -28.799385 -199.30185 -306.29581 0 1726800 -306.29636 -306.29636 -2.5907627 -2.5894431 -2.4844054 -2.6984396 -306.29636 0 1726900 -306.29637 -306.29637 1.1571064 1.7807182 0.8962664 0.79433444 -306.29637 0 1727000 -306.29637 -306.29637 0.30339628 0.51974524 -0.23076022 0.62120382 -306.29637 0 1727100 -306.29637 -306.29637 -0.30901902 -0.45368112 -0.29459875 -0.1787772 -306.29637 0 1727200 -306.29637 -306.29637 0.13713924 0.19515824 0.034457233 0.18180226 -306.29637 0 1727300 -306.29637 -306.29637 -0.0028652876 -0.0030127081 -0.0017059741 -0.0038771806 -306.29637 0 1727400 -306.29637 -306.29637 0.00015650436 0.00013262819 0.00016036769 0.00017651721 -306.29637 0 1727500 -306.29637 -306.29637 1.6288052e-07 2.0911213e-07 3.4948297e-07 -6.9953549e-08 -306.29637 0 1727558 -306.29637 -306.29637 -5.735447e-09 -1.4538785e-08 1.5841435e-09 -4.2516998e-09 -306.29637 0 Loop time of 1.07028 on 1 procs for 841 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 = -306.295809899 -306.296373515 -306.296373515 Force two-norm initial, final = 0.251923 2.38474e-11 Force max component initial, final = 0.236592 1.72561e-11 Final line search alpha, max atom move = 1 1.72561e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8887 | 0.8887 | 0.8887 | 0.0 | 83.03 Neigh | 0.020507 | 0.020507 | 0.020507 | 0.0 | 1.92 Comm | 0.052432 | 0.052432 | 0.052432 | 0.0 | 4.90 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.08 Other | | 0.1077 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1727558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727558 -306.29907 -306.29907 -138.41975 -80.19075 -38.873998 -296.19451 -306.29907 0 1727600 -306.30018 -306.30018 10.288318 22.788036 10.251764 -2.1748453 -306.30018 0 1727700 -306.30027 -306.30027 -1.1860452 -1.4260061 -0.93069463 -1.2014349 -306.30027 0 1727800 -306.30027 -306.30027 0.50368272 0.62299662 -0.047617142 0.93566868 -306.30027 0 1727900 -306.30027 -306.30027 0.73847136 0.38169487 0.78262244 1.0510968 -306.30027 0 1728000 -306.30027 -306.30027 0.039752559 0.029360598 0.037374093 0.052522986 -306.30027 0 1728100 -306.30027 -306.30027 -0.00097819999 -0.0058185215 0.0014936341 0.0013902874 -306.30027 0 1728200 -306.30027 -306.30027 -7.7541684e-05 0.0018564268 -0.0011160522 -0.00097299973 -306.30027 0 1728237 -306.30027 -306.30027 0.00018083424 -0.0057227715 0.010410542 -0.0041452677 -306.30027 0 Loop time of 0.948815 on 1 procs for 679 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29906694 -306.300271418 -306.300271418 Force two-norm initial, final = 0.380695 2.19507e-05 Force max component initial, final = 0.351558 1.23527e-05 Final line search alpha, max atom move = 1 1.23527e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74199 | 0.74199 | 0.74199 | 0.0 | 78.20 Neigh | 0.092764 | 0.092764 | 0.092764 | 0.0 | 9.78 Comm | 0.028271 | 0.028271 | 0.028271 | 0.0 | 2.98 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.08503 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 1728237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728237 -306.30412 -306.30412 -196.59308 -131.36277 -57.980975 -400.43551 -306.30412 0 1728300 -306.30619 -306.30619 46.795219 28.629019 47.555185 64.201453 -306.30619 0 1728400 -306.30631 -306.30631 0.26324879 0.17745621 0.59026788 0.022022286 -306.30631 0 1728500 -306.30631 -306.30631 -0.41738212 -0.4544184 -0.38921908 -0.40850888 -306.30631 0 1728600 -306.30631 -306.30631 -0.00028563577 0.0033709468 -0.00038206357 -0.0038457905 -306.30631 0 1728700 -306.30631 -306.30631 -1.4690938e-06 3.090756e-05 1.0471416e-05 -4.5786258e-05 -306.30631 0 1728775 -306.30631 -306.30631 8.0041251e-09 2.8048933e-07 -2.7455778e-08 -2.2902118e-07 -306.30631 0 Loop time of 0.527318 on 1 procs for 538 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.304123439 -306.306313173 -306.306313173 Force two-norm initial, final = 0.521739 1.69613e-09 Force max component initial, final = 0.475161 5.17562e-10 Final line search alpha, max atom move = 1 5.17562e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42751 | 0.42751 | 0.42751 | 0.0 | 81.07 Neigh | 0.036468 | 0.036468 | 0.036468 | 0.0 | 6.92 Comm | 0.016383 | 0.016383 | 0.016383 | 0.0 | 3.11 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.0463 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1728775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728775 -306.31358 -306.31358 -249.82284 -167.37851 -81.979894 -500.11012 -306.31358 0 1728800 -306.31655 -306.31655 -10.194706 -7.936264 -8.3046134 -14.343241 -306.31655 0 1728900 -306.31703 -306.31703 -6.8265067 -9.8005277 -3.7079248 -6.9710677 -306.31703 0 1729000 -306.31705 -306.31705 10.544061 9.3128844 12.876841 9.4424564 -306.31705 0 1729100 -306.31705 -306.31705 -0.26213579 -0.40507455 -0.065344138 -0.31598867 -306.31705 0 1729200 -306.31705 -306.31705 0.84809239 0.76372221 0.80302783 0.97752714 -306.31705 0 1729300 -306.31705 -306.31705 0.0034757285 -0.0025204886 -0.0040256576 0.016973332 -306.31705 0 1729400 -306.31705 -306.31705 -0.039220053 -0.039534635 -0.038404946 -0.039720577 -306.31705 0 1729500 -306.31705 -306.31705 -0.060153509 -0.054103524 -0.06282709 -0.063529915 -306.31705 0 1729600 -306.31705 -306.31705 -8.1797973e-05 -6.6122646e-05 -8.4243107e-05 -9.5028166e-05 -306.31705 0 1729700 -306.31705 -306.31705 -1.068692e-07 1.5510167e-06 -4.3121298e-07 -1.4404113e-06 -306.31705 0 1729781 -306.31705 -306.31705 6.7134847e-08 6.3407264e-08 7.0781161e-08 6.7216116e-08 -306.31705 0 Loop time of 1.80361 on 1 procs for 1006 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.313578046 -306.317049471 -306.317049471 Force two-norm initial, final = 0.653982 1.39523e-10 Force max component initial, final = 0.593219 8.39117e-11 Final line search alpha, max atom move = 1 8.39117e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5062 | 1.5062 | 1.5062 | 0.0 | 83.51 Neigh | 0.040447 | 0.040447 | 0.040447 | 0.0 | 2.24 Comm | 0.051584 | 0.051584 | 0.051584 | 0.0 | 2.86 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.06 Other | | 0.2041 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729781 -306.33076 -306.33076 -290.54436 -178.64971 -106.44009 -586.54328 -306.33076 0 1729800 -306.33467 -306.33467 -16.09415 -14.074663 -14.375453 -19.832335 -306.33467 0 1729900 -306.33568 -306.33568 -2.9344792 -2.6269463 -3.1594559 -3.0170355 -306.33568 0 1730000 -306.33569 -306.33569 -0.11014294 -1.5305859 2.0021164 -0.80195931 -306.33569 0 1730100 -306.33569 -306.33569 -0.24712123 -0.3143005 -0.2734274 -0.1536358 -306.33569 0 1730200 -306.33569 -306.33569 -0.0040588398 -0.0036823007 -0.0040023871 -0.0044918317 -306.33569 0 1730300 -306.33569 -306.33569 3.9557306e-07 8.6736326e-06 -1.4403386e-05 6.9164722e-06 -306.33569 0 1730400 -306.33569 -306.33569 4.3363284e-07 4.401091e-07 4.5377563e-07 4.0701378e-07 -306.33569 0 1730500 -306.33569 -306.33569 8.2101297e-09 1.7703576e-08 4.7185892e-09 2.2082242e-09 -306.33569 0 1730563 -306.33569 -306.33569 -1.5061329e-08 -3.1491024e-09 -1.4777648e-08 -2.7257238e-08 -306.33569 0 Loop time of 1.1794 on 1 procs for 782 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 = -306.330764286 -306.335689226 -306.335689226 Force two-norm initial, final = 0.763411 3.92937e-11 Force max component initial, final = 0.695419 3.23187e-11 Final line search alpha, max atom move = 1 3.23187e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 85.74 Neigh | 0.070158 | 0.070158 | 0.070158 | 0.0 | 5.95 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 1.81 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.07586 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730563 -306.35896 -306.35896 -318.03801 -168.63174 -127.89994 -657.58235 -306.35896 0 1730600 -306.36482 -306.36482 -4.5607068 -16.695096 -11.946427 14.959402 -306.36482 0 1730700 -306.36532 -306.36532 5.389302 4.0728471 6.7129708 5.3820882 -306.36532 0 1730800 -306.36535 -306.36535 2.3446374 2.6988571 2.3603214 1.9747337 -306.36535 0 1730900 -306.36535 -306.36535 0.57699344 0.62607969 0.51198574 0.5929149 -306.36535 0 1731000 -306.36535 -306.36535 0.0026089152 0.0027350442 0.0027504448 0.0023412567 -306.36535 0 1731100 -306.36535 -306.36535 3.0727545e-06 6.2075611e-05 -7.1161707e-05 1.8304359e-05 -306.36535 0 1731200 -306.36535 -306.36535 -3.1034051e-08 -1.5709482e-06 9.5891057e-07 5.1893548e-07 -306.36535 0 1731255 -306.36535 -306.36535 -7.3747493e-09 -8.6693641e-09 -1.82196e-09 -1.1632924e-08 -306.36535 0 Loop time of 1.01909 on 1 procs for 692 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 = -306.358963375 -306.365347373 -306.365347373 Force two-norm initial, final = 0.849319 3.24037e-11 Force max component initial, final = 0.779223 1.37861e-11 Final line search alpha, max atom move = 1 1.37861e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76449 | 0.76449 | 0.76449 | 0.0 | 75.02 Neigh | 0.097032 | 0.097032 | 0.097032 | 0.0 | 9.52 Comm | 0.035493 | 0.035493 | 0.035493 | 0.0 | 3.48 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.06 Other | | 0.1213 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1731255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731255 -306.4003 -306.4003 -335.65265 -156.29092 -142.21633 -708.45068 -306.4003 0 1731300 -306.40746 -306.40746 -8.9160263 -9.4693257 -3.2562882 -14.022465 -306.40746 0 1731400 -306.40793 -306.40793 3.3467905 2.199648 4.7817526 3.0589709 -306.40793 0 1731500 -306.40794 -306.40794 -0.95900023 -2.6896328 0.3153842 -0.50275214 -306.40794 0 1731600 -306.40794 -306.40794 -0.3671235 -0.29696857 -0.24435822 -0.56004372 -306.40794 0 1731700 -306.40794 -306.40794 -0.060018833 -0.056841093 -0.071454907 -0.051760499 -306.40794 0 1731800 -306.40794 -306.40794 -0.00084931417 0.00054448086 -0.0054046785 0.0023122551 -306.40794 0 1731813 -306.40794 -306.40794 0.00087746527 0.0057393386 -0.0060471921 0.0029402493 -306.40794 0 Loop time of 1.06995 on 1 procs for 558 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 = -306.400301788 -306.407941488 -306.407941488 Force two-norm initial, final = 0.911445 1.05784e-05 Force max component initial, final = 0.839014 7.15685e-06 Final line search alpha, max atom move = 1 7.15685e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86644 | 0.86644 | 0.86644 | 0.0 | 80.98 Neigh | 0.028498 | 0.028498 | 0.028498 | 0.0 | 2.66 Comm | 0.032026 | 0.032026 | 0.032026 | 0.0 | 2.99 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.1423 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731813 -306.4547 -306.4547 -348.08319 -153.41892 -150.36482 -740.46582 -306.4547 0 1731900 -306.46309 -306.46309 -4.357756 10.957155 -0.75758156 -23.272841 -306.46309 0 1732000 -306.46322 -306.46322 -2.8025373 -1.0334605 -6.4642332 -0.90991813 -306.46322 0 1732100 -306.46323 -306.46323 -0.12215567 -0.14644802 -0.098301574 -0.12171743 -306.46323 0 1732200 -306.46323 -306.46323 -0.11250913 -0.15675717 -0.10562036 -0.075149849 -306.46323 0 1732300 -306.46323 -306.46323 5.3489189e-05 -0.00011088567 -3.8982685e-05 0.00031033593 -306.46323 0 1732308 -306.46323 -306.46323 0.00067202726 0.00058229061 0.00049519375 0.00093859743 -306.46323 0 Loop time of 0.920856 on 1 procs for 495 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 = -306.454699502 -306.463227503 -306.463227503 Force two-norm initial, final = 0.952592 2.62541e-06 Force max component initial, final = 0.876416 1.11112e-06 Final line search alpha, max atom move = 1 1.11112e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73704 | 0.73704 | 0.73704 | 0.0 | 80.04 Neigh | 0.10537 | 0.10537 | 0.10537 | 0.0 | 11.44 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 1.65 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.05 Other | | 0.06267 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732308 -306.51969 -306.51969 -348.57164 -146.90218 -152.82147 -745.99128 -306.51969 0 1732400 -306.52825 -306.52825 -30.360051 -40.509032 -23.279881 -27.291241 -306.52825 0 1732500 -306.52837 -306.52837 -0.19882168 -3.3871781 3.7065844 -0.91587129 -306.52837 0 1732600 -306.52837 -306.52837 -1.0113264 -0.82221366 -1.1188097 -1.0929559 -306.52837 0 1732700 -306.52837 -306.52837 0.1216022 -0.14770384 0.43772223 0.074788203 -306.52837 0 1732800 -306.52837 -306.52837 0.14301994 -0.30276367 0.31762666 0.41419683 -306.52837 0 1732900 -306.52837 -306.52837 0.053777164 0.015439623 0.16531561 -0.019423745 -306.52837 0 1733000 -306.52837 -306.52837 0.056413996 0.077229035 0.038146424 0.053866528 -306.52837 0 1733100 -306.52837 -306.52837 0.0014053301 -0.022487821 0.0030365853 0.023667226 -306.52837 0 1733200 -306.52837 -306.52837 -3.9500213e-05 8.3657103e-05 -0.00098676838 0.00078461064 -306.52837 0 1733300 -306.52837 -306.52837 -0.0029940919 -0.002544817 -0.0042552983 -0.0021821604 -306.52837 0 1733400 -306.52837 -306.52837 3.413519e-06 8.6975684e-05 5.7116226e-05 -0.00013385135 -306.52837 0 1733500 -306.52837 -306.52837 1.202437e-07 1.5800761e-07 -2.2456174e-07 4.2728524e-07 -306.52837 0 1733600 -306.52837 -306.52837 4.2800921e-10 -1.9282541e-09 8.830677e-09 -5.6183953e-09 -306.52837 0 1733621 -306.52837 -306.52837 1.0283235e-09 -4.1639816e-09 4.9492885e-10 6.7540232e-09 -306.52837 0 Loop time of 1.83507 on 1 procs for 1313 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 = -306.519689852 -306.528367887 -306.528367887 Force two-norm initial, final = 0.959349 9.89171e-12 Force max component initial, final = 0.882448 7.99119e-12 Final line search alpha, max atom move = 1 7.99119e-12 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5455 | 1.5455 | 1.5455 | 0.0 | 84.22 Neigh | 0.090446 | 0.090446 | 0.090446 | 0.0 | 4.93 Comm | 0.036562 | 0.036562 | 0.036562 | 0.0 | 1.99 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.07 Other | | 0.161 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733621 -306.58989 -306.58989 -331.68177 -135.84732 -147.63691 -711.56109 -306.58989 0 1733700 -306.59752 -306.59752 -34.954286 -27.648549 -24.962405 -52.251905 -306.59752 0 1733800 -306.59764 -306.59764 2.2764681 2.6991659 1.9791796 2.1510587 -306.59764 0 1733900 -306.59765 -306.59765 -0.038055007 -0.049230351 0.026648037 -0.091582705 -306.59765 0 1734000 -306.59765 -306.59765 -0.16213161 -0.15393507 -0.18580617 -0.14665358 -306.59765 0 1734031 -306.59765 -306.59765 -0.0014782691 -0.0018934478 -0.0019641253 -0.00057723423 -306.59765 0 Loop time of 0.906624 on 1 procs for 410 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 = -306.589886128 -306.597645386 -306.597645386 Force two-norm initial, final = 0.914776 7.29679e-06 Force max component initial, final = 0.841264 2.32087e-06 Final line search alpha, max atom move = 1 2.32087e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70602 | 0.70602 | 0.70602 | 0.0 | 77.87 Neigh | 0.11528 | 0.11528 | 0.11528 | 0.0 | 12.72 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 1.63 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.05 Other | | 0.07002 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734031 -306.65701 -306.65701 -293.45304 -123.39337 -132.48909 -624.47667 -306.65701 0 1734100 -306.66256 -306.66256 0.36209683 -8.2383634 8.2828905 1.0417633 -306.66256 0 1734200 -306.6628 -306.6628 5.2751965 7.6727417 3.1119802 5.0408678 -306.6628 0 1734300 -306.6628 -306.6628 0.15896567 0.10132973 0.12951042 0.24605686 -306.6628 0 1734400 -306.6628 -306.6628 0.15839673 -0.41100103 0.32126632 0.5649249 -306.6628 0 1734500 -306.6628 -306.6628 -0.00041024236 -0.00030404687 -0.00047519108 -0.00045148913 -306.6628 0 1734557 -306.6628 -306.6628 4.1136029e-05 4.7440185e-05 2.9322107e-05 4.6645793e-05 -306.6628 0 Loop time of 0.782342 on 1 procs for 526 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 = -306.657014848 -306.662802165 -306.662802165 Force two-norm initial, final = 0.804059 1.21789e-07 Force max component initial, final = 0.73795 5.60285e-08 Final line search alpha, max atom move = 1 5.60285e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60719 | 0.60719 | 0.60719 | 0.0 | 77.61 Neigh | 0.078196 | 0.078196 | 0.078196 | 0.0 | 10.00 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 2.15 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.07952 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734557 -306.71143 -306.71143 -233.94915 -111.62005 -108.11074 -482.11668 -306.71143 0 1734600 -306.71459 -306.71459 -23.58122 -46.328587 -12.473163 -11.941909 -306.71459 0 1734700 -306.71474 -306.71474 4.2505925 6.4325479 0.94805224 5.3711775 -306.71474 0 1734800 -306.71474 -306.71474 -0.54757776 -1.1574972 -0.38594723 -0.099288851 -306.71474 0 1734900 -306.71474 -306.71474 -0.013169995 0.029198599 -0.016010854 -0.052697731 -306.71474 0 1735000 -306.71474 -306.71474 -0.0098890491 -0.01029379 -0.010064435 -0.0093089229 -306.71474 0 1735100 -306.71474 -306.71474 -0.00019767175 -0.00020553408 -0.00020096332 -0.00018651784 -306.71474 0 1735198 -306.71474 -306.71474 2.4360804e-06 3.1994841e-06 2.0409559e-06 2.0678013e-06 -306.71474 0 Loop time of 0.793174 on 1 procs for 641 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 = -306.711427897 -306.714743548 -306.714743548 Force two-norm initial, final = 0.625467 8.26244e-09 Force max component initial, final = 0.569494 3.77776e-09 Final line search alpha, max atom move = 1 3.77776e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63685 | 0.63685 | 0.63685 | 0.0 | 80.29 Neigh | 0.083414 | 0.083414 | 0.083414 | 0.0 | 10.52 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 2.24 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.08 Other | | 0.0544 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735198 -306.74505 -306.74505 -158.16494 -98.62825 -78.506915 -297.35965 -306.74505 0 1735200 -306.74513 -306.74513 -24.008225 -48.591187 -55.9017 32.468212 -306.74513 0 1735300 -306.74626 -306.74626 -0.44749633 -6.9114807 5.0931479 0.47584384 -306.74626 0 1735400 -306.74627 -306.74627 -0.64793866 -0.56913552 -0.60952605 -0.76515441 -306.74627 0 1735500 -306.74627 -306.74627 -0.029385203 -0.04644454 -0.0030287136 -0.038682357 -306.74627 0 1735600 -306.74627 -306.74627 0.0010350737 0.10857868 -0.050882857 -0.0545906 -306.74627 0 1735700 -306.74627 -306.74627 6.0529334e-05 0.00020635432 -0.00027257839 0.00024781207 -306.74627 0 1735800 -306.74627 -306.74627 -1.7046232e-07 -2.8592104e-06 5.2481072e-06 -2.9002838e-06 -306.74627 0 1735900 -306.74627 -306.74627 -1.4182996e-07 -1.6080519e-07 -1.2524104e-07 -1.3944364e-07 -306.74627 0 1735982 -306.74627 -306.74627 1.9774104e-09 7.2306402e-10 4.137792e-09 1.0713752e-09 -306.74627 0 Loop time of 0.889203 on 1 procs for 784 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 = -306.745053111 -306.746270334 -306.746270334 Force two-norm initial, final = 0.397351 1.89991e-11 Force max component initial, final = 0.351146 5.39892e-12 Final line search alpha, max atom move = 1 5.39892e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75654 | 0.75654 | 0.75654 | 0.0 | 85.08 Neigh | 0.02333 | 0.02333 | 0.02333 | 0.0 | 2.62 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 2.50 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Other | | 0.08614 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735982 -306.7544 -306.7544 -69.926958 -72.154719 -44.355965 -93.270192 -306.7544 0 1736000 -306.75452 -306.75452 11.578044 -18.668196 36.25938 17.142948 -306.75452 0 1736100 -306.75454 -306.75454 -0.48900092 -0.11198261 -0.23535086 -1.1196693 -306.75454 0 1736200 -306.75454 -306.75454 -0.7842163 -0.66256431 0.15727829 -1.8473629 -306.75454 0 1736300 -306.75454 -306.75454 -0.22802701 -0.23647709 -0.23899971 -0.20860423 -306.75454 0 1736400 -306.75454 -306.75454 -0.010964644 -0.011692409 -0.05506377 0.033862248 -306.75454 0 1736500 -306.75454 -306.75454 -0.10437359 -0.10989984 -0.10768669 -0.095534247 -306.75454 0 1736600 -306.75454 -306.75454 -0.017906347 -0.017701223 -0.018636583 -0.017381235 -306.75454 0 1736700 -306.75454 -306.75454 8.6790747e-06 -0.0017020646 0.0016257874 0.00010231443 -306.75454 0 1736701 -306.75454 -306.75454 -0.013669992 -0.012660013 -0.013076724 -0.015273238 -306.75454 0 Loop time of 0.812978 on 1 procs for 719 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 = -306.754397902 -306.75454072 -306.75454072 Force two-norm initial, final = 0.153444 2.8323e-05 Force max component initial, final = 0.110119 1.80319e-05 Final line search alpha, max atom move = 1 1.80319e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67259 | 0.67259 | 0.67259 | 0.0 | 82.73 Neigh | 0.040157 | 0.040157 | 0.040157 | 0.0 | 4.94 Comm | 0.019708 | 0.019708 | 0.019708 | 0.0 | 2.42 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.07963 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736701 -306.74144 -306.74144 34.773458 1.9501383 -8.2012465 110.57148 -306.74144 0 1736800 -306.74165 -306.74165 -0.7978279 0.42316357 -2.2120756 -0.60457167 -306.74165 0 1736900 -306.74165 -306.74165 -0.9457526 -1.4460613 -1.0078919 -0.38330467 -306.74165 0 1737000 -306.74165 -306.74165 -0.35308289 -0.33952983 0.048113499 -0.76783233 -306.74165 0 1737100 -306.74165 -306.74165 -0.020602476 0.0092746085 0.044734558 -0.11581659 -306.74165 0 1737200 -306.74165 -306.74165 0.0012482446 0.0051846794 -0.0012565573 -0.00018338825 -306.74165 0 1737251 -306.74165 -306.74165 -0.017260187 -0.013011831 -0.019350696 -0.019418034 -306.74165 0 Loop time of 0.567176 on 1 procs for 550 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 = -306.741438303 -306.741651277 -306.741651277 Force two-norm initial, final = 0.139557 3.59128e-05 Force max component initial, final = 0.130535 2.29219e-05 Final line search alpha, max atom move = 1 2.29219e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48889 | 0.48889 | 0.48889 | 0.0 | 86.20 Neigh | 0.011183 | 0.011183 | 0.011183 | 0.0 | 1.97 Comm | 0.015875 | 0.015875 | 0.015875 | 0.0 | 2.80 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.0506 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1737251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737251 -306.71165 -306.71165 149.08769 136.03095 21.99267 289.23944 -306.71165 0 1737300 -306.71266 -306.71266 19.565549 30.399273 30.078425 -1.78105 -306.71266 0 1737400 -306.71272 -306.71272 -1.07196 -1.0109468 -0.6448583 -1.560075 -306.71272 0 1737500 -306.71273 -306.71273 -0.85918948 -1.2938411 -0.018887024 -1.2648403 -306.71273 0 1737600 -306.71273 -306.71273 -1.0454897 -0.4720799 -1.5917908 -1.0725984 -306.71273 0 1737700 -306.71273 -306.71273 -0.0043278551 0.020961068 -0.063442194 0.029497561 -306.71273 0 1737800 -306.71273 -306.71273 0.045038117 0.063284064 0.036221025 0.035609261 -306.71273 0 1737900 -306.71273 -306.71273 -0.0021628216 0.0011123226 -0.0014841312 -0.0061166563 -306.71273 0 1738000 -306.71273 -306.71273 -1.5899203e-06 -3.0822329e-06 6.2341653e-07 -2.3109445e-06 -306.71273 0 1738100 -306.71273 -306.71273 6.1744632e-07 4.1620825e-07 1.0581067e-06 3.7802404e-07 -306.71273 0 1738128 -306.71273 -306.71273 1.2998653e-08 1.0912316e-08 1.1678133e-08 1.640551e-08 -306.71273 0 Loop time of 1.15538 on 1 procs for 877 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.711653678 -306.71272784 -306.71272784 Force two-norm initial, final = 0.393142 2.96396e-11 Force max component initial, final = 0.341475 1.93666e-11 Final line search alpha, max atom move = 1 1.93666e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98786 | 0.98786 | 0.98786 | 0.0 | 85.50 Neigh | 0.032237 | 0.032237 | 0.032237 | 0.0 | 2.79 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 2.07 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.07 Other | | 0.1104 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1738128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738128 -306.73339 -306.73339 -78.801777 -13.490897 -32.203572 -190.71086 -306.73339 0 1738200 -306.7339 -306.7339 -10.211689 -16.75904 -7.055694 -6.8203339 -306.7339 0 1738300 -306.73391 -306.73391 -0.15358893 -0.25261867 -0.19359625 -0.01455186 -306.73391 0 1738400 -306.73391 -306.73391 -0.13221779 -0.096709692 -0.14678471 -0.15315895 -306.73391 0 1738500 -306.73391 -306.73391 -0.0027220727 -0.039345906 0.047955815 -0.016776126 -306.73391 0 1738600 -306.73391 -306.73391 1.0196766e-07 -4.5784441e-06 1.1681471e-06 3.7162e-06 -306.73391 0 1738631 -306.73391 -306.73391 -4.520417e-07 3.0035066e-08 6.085029e-07 -1.9946631e-06 -306.73391 0 Loop time of 0.991927 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 = -306.733393404 -306.733912273 -306.733912273 Force two-norm initial, final = 0.240653 4.29007e-09 Force max component initial, final = 0.225193 2.35557e-09 Final line search alpha, max atom move = 1 2.35557e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81811 | 0.81811 | 0.81811 | 0.0 | 82.48 Neigh | 0.070818 | 0.070818 | 0.070818 | 0.0 | 7.14 Comm | 0.030797 | 0.030797 | 0.030797 | 0.0 | 3.10 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.05 Other | | 0.07159 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738631 -306.69302 -306.69302 247.04228 273.70173 56.713957 410.71115 -306.69302 0 1738700 -306.69498 -306.69498 -8.2008555 0.94754326 -19.129772 -6.4203382 -306.69498 0 1738800 -306.69501 -306.69501 0.32236666 -0.069855254 0.53480777 0.50214746 -306.69501 0 1738900 -306.69501 -306.69501 -0.29726426 -0.41437227 -0.14591585 -0.33150468 -306.69501 0 1739000 -306.69501 -306.69501 0.016624242 0.092886796 -0.03332671 -0.0096873607 -306.69501 0 1739100 -306.69501 -306.69501 -0.00014817548 0.00010601804 0.003027441 -0.0035779855 -306.69501 0 1739200 -306.69501 -306.69501 -0.00015662325 0.0010068023 -0.00052848029 -0.00094819177 -306.69501 0 1739232 -306.69501 -306.69501 3.3742939e-06 3.3402742e-06 -4.1360724e-07 7.1962148e-06 -306.69501 0 Loop time of 0.99553 on 1 procs for 601 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 = -306.693020802 -306.695009058 -306.695009058 Force two-norm initial, final = 0.603828 5.01535e-08 Force max component initial, final = 0.484923 1.28991e-08 Final line search alpha, max atom move = 1 1.28991e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86354 | 0.86354 | 0.86354 | 0.0 | 86.74 Neigh | 0.025085 | 0.025085 | 0.025085 | 0.0 | 2.52 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 3.42 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.07211 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1739232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739232 -306.64803 -306.64803 294.13021 352.34697 58.703168 471.3405 -306.64803 0 1739300 -306.65044 -306.65044 21.06931 23.491748 22.748654 16.967528 -306.65044 0 1739400 -306.65058 -306.65058 0.78658124 0.51829778 2.1441346 -0.30268868 -306.65058 0 1739500 -306.65059 -306.65059 0.54477018 0.28716539 0.97791784 0.36922733 -306.65059 0 1739600 -306.65059 -306.65059 0.6774895 1.5815426 -1.2733834 1.7243092 -306.65059 0 1739700 -306.65059 -306.65059 0.12141568 0.25666707 0.1009604 0.0066195831 -306.65059 0 1739800 -306.65059 -306.65059 0.00031889828 0.0002985389 0.00029174263 0.00036641331 -306.65059 0 1739900 -306.65059 -306.65059 6.4061397e-07 5.0651249e-06 -6.6266108e-08 -3.0770169e-06 -306.65059 0 1740000 -306.65059 -306.65059 8.8523411e-09 8.009291e-09 8.5558999e-09 9.9918323e-09 -306.65059 0 1740100 -306.65059 -306.65059 7.0828503e-09 2.3434288e-08 1.1984443e-08 -1.417018e-08 -306.65059 0 1740156 -306.65059 -306.65059 7.0616513e-10 4.7118918e-10 4.526066e-10 1.1946996e-09 -306.65059 0 Loop time of 1.32148 on 1 procs for 924 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 = -306.64803484 -306.650586189 -306.650586189 Force two-norm initial, final = 0.716368 2.16946e-12 Force max component initial, final = 0.556672 1.41099e-12 Final line search alpha, max atom move = 1 1.41099e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0687 | 1.0687 | 1.0687 | 0.0 | 80.87 Neigh | 0.067039 | 0.067039 | 0.067039 | 0.0 | 5.07 Comm | 0.037857 | 0.037857 | 0.037857 | 0.0 | 2.86 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.07 Other | | 0.1468 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740156 -306.60307 -306.60307 297.69051 367.84755 52.878026 472.34595 -306.60307 0 1740200 -306.60543 -306.60543 -92.599334 -31.693688 -138.63917 -107.46514 -306.60543 0 1740300 -306.60557 -306.60557 1.0197247 0.86087997 1.113803 1.0844912 -306.60557 0 1740400 -306.60557 -306.60557 0.72491901 1.1673758 1.2277581 -0.22037684 -306.60557 0 1740500 -306.60557 -306.60557 0.62697145 1.1299641 0.87487281 -0.12392254 -306.60557 0 1740600 -306.60557 -306.60557 0.13841211 0.27672609 0.054128616 0.084381625 -306.60557 0 1740700 -306.60557 -306.60557 -2.0403628e-05 0.01217009 0.0020739635 -0.014305265 -306.60557 0 1740800 -306.60557 -306.60557 -0.074359407 -0.11677813 -0.046103592 -0.060196494 -306.60557 0 1740900 -306.60557 -306.60557 4.1947481e-05 -0.0011041376 0.00067767699 0.00055230305 -306.60557 0 1741000 -306.60557 -306.60557 2.5318249e-07 -1.2860435e-05 1.556724e-07 1.346431e-05 -306.60557 0 1741100 -306.60557 -306.60557 -1.3102508e-07 -1.3768406e-07 -1.6453484e-07 -9.0856349e-08 -306.60557 0 1741123 -306.60557 -306.60557 -8.5508852e-09 -6.2741013e-09 -1.8952362e-08 -4.2619249e-10 -306.60557 0 Loop time of 1.16219 on 1 procs for 967 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 = -306.603073998 -306.605571466 -306.605571466 Force two-norm initial, final = 0.726202 2.87642e-11 Force max component initial, final = 0.55806 2.24068e-11 Final line search alpha, max atom move = 1 2.24068e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 87.07 Neigh | 0.030129 | 0.030129 | 0.030129 | 0.0 | 2.59 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 2.07 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.08 Other | | 0.0951 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1741123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741123 -306.56167 -306.56167 269.6728 329.48902 43.34127 436.18811 -306.56167 0 1741200 -306.56363 -306.56363 5.2190071 4.1210491 3.691473 7.8444992 -306.56363 0 1741300 -306.56368 -306.56368 -1.6270965 -1.2915698 -2.9291573 -0.66056232 -306.56368 0 1741400 -306.56368 -306.56368 -0.51618936 -0.5923885 -0.79860574 -0.15757383 -306.56368 0 1741500 -306.56368 -306.56368 0.27577256 0.11956081 0.1043244 0.60343248 -306.56368 0 1741600 -306.56368 -306.56368 -0.035073747 0.11969775 -0.058345328 -0.16657366 -306.56368 0 1741700 -306.56368 -306.56368 0.001872656 0.0019516996 0.0018517738 0.0018144945 -306.56368 0 1741800 -306.56368 -306.56368 9.7965096e-06 1.5736205e-05 4.8402679e-06 8.8130557e-06 -306.56368 0 1741900 -306.56368 -306.56368 -2.5988105e-08 -2.7202896e-08 -2.8526237e-08 -2.2235181e-08 -306.56368 0 1741932 -306.56368 -306.56368 5.3483685e-08 1.6964243e-07 -3.5176006e-08 2.5984635e-08 -306.56368 0 Loop time of 0.861643 on 1 procs for 809 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.561667589 -306.563682691 -306.563682691 Force two-norm initial, final = 0.660782 2.08501e-10 Force max component initial, final = 0.515536 2.00516e-10 Final line search alpha, max atom move = 1 2.00516e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74461 | 0.74461 | 0.74461 | 0.0 | 86.42 Neigh | 0.035945 | 0.035945 | 0.035945 | 0.0 | 4.17 Comm | 0.020665 | 0.020665 | 0.020665 | 0.0 | 2.40 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.05952 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1741932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741932 -306.52623 -306.52623 221.06118 250.62353 31.647747 380.91227 -306.52623 0 1742000 -306.52755 -306.52755 -5.1772719 -1.2169893 -12.307339 -2.0074873 -306.52755 0 1742100 -306.5276 -306.5276 -0.76606341 -1.8661742 0.52564021 -0.95765626 -306.5276 0 1742200 -306.5276 -306.5276 -0.21567756 0.18565871 -0.41750945 -0.41518194 -306.5276 0 1742300 -306.5276 -306.5276 -0.11373332 -0.57937903 -0.36382104 0.6020001 -306.5276 0 1742400 -306.5276 -306.5276 3.9191719e-05 -0.00070917389 -0.00097937641 0.0018061255 -306.5276 0 1742500 -306.5276 -306.5276 -1.7987602e-06 2.2870759e-06 1.7067062e-05 -2.4750418e-05 -306.5276 0 1742600 -306.5276 -306.5276 4.0120018e-06 5.7585648e-06 2.2544956e-06 4.0229452e-06 -306.5276 0 1742700 -306.5276 -306.5276 -1.4922361e-07 -1.5172377e-07 -1.2817604e-07 -1.6777102e-07 -306.5276 0 1742764 -306.5276 -306.5276 -8.312905e-10 -5.3435762e-09 4.6945741e-09 -1.8448694e-09 -306.5276 0 Loop time of 1.13533 on 1 procs for 832 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 = -306.526226515 -306.527598191 -306.527598191 Force two-norm initial, final = 0.548762 1.42679e-11 Force max component initial, final = 0.450368 6.3186e-12 Final line search alpha, max atom move = 1 6.3186e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 88.47 Neigh | 0.034515 | 0.034515 | 0.034515 | 0.0 | 3.04 Comm | 0.020038 | 0.020038 | 0.020038 | 0.0 | 1.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.07 Other | | 0.07546 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1742764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742764 -306.49837 -306.49837 157.5433 141.6621 18.822643 312.14515 -306.49837 0 1742800 -306.499 -306.499 -19.809523 -7.8016424 -24.657803 -26.969124 -306.499 0 1742900 -306.49913 -306.49913 -0.64319551 -1.3371412 -0.41556856 -0.17687674 -306.49913 0 1743000 -306.49913 -306.49913 0.064564483 -0.026630741 0.061087375 0.15923682 -306.49913 0 1743100 -306.49913 -306.49913 0.18841724 0.18860398 0.1545541 0.22209364 -306.49913 0 1743200 -306.49913 -306.49913 -0.0045488278 0.0040225174 0.0015152006 -0.019184201 -306.49913 0 1743300 -306.49913 -306.49913 0.0026809435 -0.00526865 -0.0050575898 0.01836907 -306.49913 0 1743400 -306.49913 -306.49913 -0.00030156002 -0.00023149832 0.002966519 -0.0036397007 -306.49913 0 1743500 -306.49913 -306.49913 6.7987296e-05 0.00050382949 -0.00044663701 0.00014676941 -306.49913 0 1743600 -306.49913 -306.49913 -4.0744777e-05 -9.1232097e-05 -0.00011264691 8.1644679e-05 -306.49913 0 1743700 -306.49913 -306.49913 -1.9642219e-07 -2.0848833e-07 -1.4934663e-07 -2.3143162e-07 -306.49913 0 1743763 -306.49913 -306.49913 -7.7613713e-09 -4.8929949e-09 -5.9394665e-09 -1.2451653e-08 -306.49913 0 Loop time of 1.59504 on 1 procs for 999 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 = -306.498373218 -306.499131118 -306.499131118 Force two-norm initial, final = 0.410165 1.93421e-11 Force max component initial, final = 0.36918 1.47254e-11 Final line search alpha, max atom move = 1 1.47254e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3635 | 1.3635 | 1.3635 | 0.0 | 85.48 Neigh | 0.030876 | 0.030876 | 0.030876 | 0.0 | 1.94 Comm | 0.037612 | 0.037612 | 0.037612 | 0.0 | 2.36 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.06 Other | | 0.162 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743763 -306.47885 -306.47885 76.577384 5.1063144 5.8132888 218.81255 -306.47885 0 1743800 -306.47909 -306.47909 -2.2096291 -3.1848612 -3.2500619 -0.19396441 -306.47909 0 1743900 -306.47914 -306.47914 -0.64833113 -1.276094 -0.83616166 0.16726223 -306.47914 0 1744000 -306.47914 -306.47914 -0.37846456 -0.58858221 -0.37435437 -0.17245711 -306.47914 0 1744100 -306.47914 -306.47914 -0.10456687 -0.017649443 -0.13749335 -0.15855782 -306.47914 0 1744200 -306.47914 -306.47914 -0.0031628925 -0.0058737944 0.020632373 -0.024247256 -306.47914 0 1744300 -306.47914 -306.47914 -0.00078943366 0.00018338573 -0.0021450814 -0.00040660531 -306.47914 0 1744400 -306.47914 -306.47914 -2.2523642e-06 -2.4590866e-06 -2.1004534e-06 -2.1975525e-06 -306.47914 0 1744500 -306.47914 -306.47914 8.0270751e-08 8.0706283e-08 8.9404904e-08 7.0701067e-08 -306.47914 0 1744579 -306.47914 -306.47914 -4.1178888e-08 -2.484095e-08 -7.5815579e-08 -2.2880137e-08 -306.47914 0 Loop time of 0.819831 on 1 procs for 816 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 = -306.478851891 -306.479142215 -306.479142215 Force two-norm initial, final = 0.260435 1.07433e-10 Force max component initial, final = 0.258858 8.9711e-11 Final line search alpha, max atom move = 1 8.9711e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68698 | 0.68698 | 0.68698 | 0.0 | 83.80 Neigh | 0.056034 | 0.056034 | 0.056034 | 0.0 | 6.83 Comm | 0.019187 | 0.019187 | 0.019187 | 0.0 | 2.34 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.09 Other | | 0.05675 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1744579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744579 -306.46743 -306.46743 -18.052271 -146.3771 -6.5909022 98.811191 -306.46743 0 1744600 -306.46757 -306.46757 -8.9288471 -10.703856 -14.502882 -1.5798032 -306.46757 0 1744700 -306.46758 -306.46758 -0.82026534 -1.7537078 -2.5495365 1.8424483 -306.46758 0 1744800 -306.46758 -306.46758 0.99411506 0.92312464 1.1394427 0.91977787 -306.46758 0 1744900 -306.46759 -306.46759 -0.092647209 -0.17491489 0.20311198 -0.30613872 -306.46759 0 1745000 -306.46759 -306.46759 -0.0001394722 -0.00019319478 -0.00019501627 -3.0205541e-05 -306.46759 0 1745100 -306.46759 -306.46759 7.4663952e-08 1.5881992e-05 -4.5277369e-06 -1.1130264e-05 -306.46759 0 1745200 -306.46759 -306.46759 -3.680924e-08 -2.977011e-09 -5.9405833e-08 -4.8044876e-08 -306.46759 0 1745277 -306.46759 -306.46759 -4.9211816e-09 -6.3038925e-09 -7.0120965e-09 -1.447556e-09 -306.46759 0 Loop time of 0.847637 on 1 procs for 698 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 = -306.467429711 -306.467585585 -306.467585585 Force two-norm initial, final = 0.212922 1.15544e-11 Force max component initial, final = 0.173189 8.29612e-12 Final line search alpha, max atom move = 1 8.29612e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74138 | 0.74138 | 0.74138 | 0.0 | 87.46 Neigh | 0.016379 | 0.016379 | 0.016379 | 0.0 | 1.93 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 1.92 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.07 Other | | 0.07282 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1745277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745277 -306.46361 -306.46361 -110.11494 -281.95887 -17.907407 -30.47855 -306.46361 0 1745300 -306.46408 -306.46408 -4.7439759 -2.4816387 -7.4503884 -4.2999006 -306.46408 0 1745400 -306.46411 -306.46411 2.6280801 2.243409 1.5670219 4.0738095 -306.46411 0 1745500 -306.46411 -306.46411 0.84177992 1.2592899 1.0391581 0.22689173 -306.46411 0 1745600 -306.46411 -306.46411 0.33051491 -0.1106107 0.4179064 0.68424902 -306.46411 0 1745700 -306.46411 -306.46411 0.72852103 0.54935979 0.88889649 0.7473068 -306.46411 0 1745800 -306.46411 -306.46411 0.081034812 0.085442914 0.08401887 0.073642653 -306.46411 0 1745900 -306.46411 -306.46411 0.11251445 0.1265303 0.08239925 0.1286138 -306.46411 0 1746000 -306.46411 -306.46411 0.023412726 -0.046236818 -0.056481947 0.17295694 -306.46411 0 1746048 -306.46411 -306.46411 -0.0018031035 0.0016704585 -0.010491636 0.0034118674 -306.46411 0 Loop time of 1.21646 on 1 procs for 771 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 = -306.463614991 -306.464107153 -306.464107153 Force two-norm initial, final = 0.344195 1.4732e-05 Force max component initial, final = 0.333597 1.24089e-05 Final line search alpha, max atom move = 1 1.24089e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 88.92 Neigh | 0.0092156 | 0.0092156 | 0.0092156 | 0.0 | 0.76 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 1.65 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1046 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1746048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746048 -306.46726 -306.46726 -182.69597 -370.44659 -27.940887 -149.70043 -306.46726 0 1746100 -306.4684 -306.4684 -25.364772 -33.134453 -17.040352 -25.91951 -306.4684 0 1746200 -306.46847 -306.46847 -0.38153939 0.018697712 -0.74073149 -0.4225844 -306.46847 0 1746300 -306.46847 -306.46847 0.11445476 0.10904896 0.091383963 0.14293137 -306.46847 0 1746400 -306.46847 -306.46847 0.014138781 0.26369437 0.040530167 -0.26180819 -306.46847 0 1746500 -306.46847 -306.46847 -0.0047164584 -0.00083988283 0.046462344 -0.059771836 -306.46847 0 1746600 -306.46847 -306.46847 0.00023578627 0.00023983941 0.00030777115 0.00015974823 -306.46847 0 1746611 -306.46847 -306.46847 -6.3290649e-07 -1.4455731e-05 0.0001439971 -0.00013144009 -306.46847 0 Loop time of 0.651878 on 1 procs for 563 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 = -306.467259814 -306.468468569 -306.468468569 Force two-norm initial, final = 0.484851 9.59268e-07 Force max component initial, final = 0.438207 2.63809e-07 Final line search alpha, max atom move = 1 2.63809e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56342 | 0.56342 | 0.56342 | 0.0 | 86.43 Neigh | 0.010667 | 0.010667 | 0.010667 | 0.0 | 1.64 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 2.32 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.08 Other | | 0.06202 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1746611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746611 -306.47817 -306.47817 -224.56999 -393.21142 -36.617494 -243.88106 -306.47817 0 1746700 -306.4801 -306.4801 4.6334569 -1.4501148 8.1390489 7.2114368 -306.4801 0 1746800 -306.48014 -306.48014 1.0541576 0.86633072 0.96500041 1.3311417 -306.48014 0 1746900 -306.48014 -306.48014 -0.0091450647 -0.0032012507 0.029712207 -0.05394615 -306.48014 0 1747000 -306.48014 -306.48014 -0.0081458534 0.055743413 -0.0052938981 -0.074887075 -306.48014 0 1747046 -306.48014 -306.48014 -0.0088168032 -0.034277546 -0.009081872 0.016909008 -306.48014 0 Loop time of 0.421597 on 1 procs for 435 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.478165574 -306.48013705 -306.48013705 Force two-norm initial, final = 0.562265 5.71376e-05 Force max component initial, final = 0.464975 4.05314e-05 Final line search alpha, max atom move = 1 4.05314e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35389 | 0.35389 | 0.35389 | 0.0 | 83.94 Neigh | 0.018801 | 0.018801 | 0.018801 | 0.0 | 4.46 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 2.87 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.10 Other | | 0.0363 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1747046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747046 -306.49496 -306.49496 -226.07177 -342.13745 -43.627308 -292.45055 -306.49496 0 1747100 -306.49707 -306.49707 -51.595073 -47.345359 -57.54269 -49.89717 -306.49707 0 1747200 -306.49723 -306.49723 -0.068748262 0.048127232 -0.27383864 0.019466619 -306.49723 0 1747300 -306.49723 -306.49723 -0.29082404 -0.46948841 -0.19830036 -0.20468335 -306.49723 0 1747400 -306.49723 -306.49723 -0.16581785 0.11086528 -0.67340465 0.065085819 -306.49723 0 1747500 -306.49723 -306.49723 0.035182616 -0.14626495 0.04853582 0.20327698 -306.49723 0 1747596 -306.49723 -306.49723 0.00031557252 0.00064965291 0.0003062411 -9.1764409e-06 -306.49723 0 Loop time of 0.507192 on 1 procs for 550 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.494963324 -306.497230404 -306.497230404 Force two-norm initial, final = 0.549095 4.58833e-06 Force max component initial, final = 0.404397 1.09686e-06 Final line search alpha, max atom move = 1 1.09686e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42439 | 0.42439 | 0.42439 | 0.0 | 83.68 Neigh | 0.024497 | 0.024497 | 0.024497 | 0.0 | 4.83 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 2.97 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04263 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1747596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747596 -306.51379 -306.51379 -181.05471 -224.20572 -46.155389 -272.80302 -306.51379 0 1747600 -306.51429 -306.51429 -342.68527 -260.9866 -599.94109 -167.12812 -306.51429 0 1747700 -306.51542 -306.51542 0.74955157 1.0617974 2.7783134 -1.5914561 -306.51542 0 1747800 -306.51551 -306.51551 -0.046416868 0.22046952 -0.60294099 0.24322087 -306.51551 0 1747900 -306.51551 -306.51551 -0.056361997 -0.065382122 -0.041322885 -0.062380984 -306.51551 0 1748000 -306.51551 -306.51551 0.069891698 0.084033111 0.058590533 0.067051449 -306.51551 0 1748100 -306.51551 -306.51551 0.00014622432 -0.00040791462 -0.00059373731 0.0014403249 -306.51551 0 1748200 -306.51551 -306.51551 -1.6299529e-05 0.00010494935 8.8676229e-05 -0.00024252416 -306.51551 0 1748300 -306.51551 -306.51551 -1.8285841e-08 -5.6728133e-06 6.2929527e-06 -6.7499697e-07 -306.51551 0 1748400 -306.51551 -306.51551 2.0042805e-08 -6.6871279e-09 4.5246597e-08 2.1568947e-08 -306.51551 0 1748500 -306.51551 -306.51551 8.5990564e-09 1.4309392e-08 8.359852e-09 3.1279252e-09 -306.51551 0 1748545 -306.51551 -306.51551 8.2001969e-10 -5.9285375e-09 6.1562762e-09 2.2323203e-09 -306.51551 0 Loop time of 1.03138 on 1 procs for 949 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 = -306.51378892 -306.515511784 -306.515511784 Force two-norm initial, final = 0.434513 1.18256e-11 Force max component initial, final = 0.322291 7.26853e-12 Final line search alpha, max atom move = 1 7.26853e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85265 | 0.85265 | 0.85265 | 0.0 | 82.67 Neigh | 0.038253 | 0.038253 | 0.038253 | 0.0 | 3.71 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 4.19 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.0961 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1748545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748545 -306.52801 -306.52801 -95.099427 -72.528326 -39.934935 -172.83502 -306.52801 0 1748600 -306.52861 -306.52861 -4.9295612 -8.5985365 -9.3024844 3.1123373 -306.52861 0 1748700 -306.52866 -306.52866 0.3209594 0.64280002 -0.15234665 0.47242482 -306.52866 0 1748800 -306.52867 -306.52867 -0.73838935 -1.7070383 -0.039835213 -0.46829451 -306.52867 0 1748900 -306.52867 -306.52867 0.043926853 -0.43391991 0.16916652 0.39653395 -306.52867 0 1749000 -306.52867 -306.52867 -0.17553273 -0.051864002 -0.24898759 -0.22574659 -306.52867 0 1749100 -306.52867 -306.52867 -0.0028693955 -0.0015939929 -0.00089126923 -0.0061229243 -306.52867 0 1749200 -306.52867 -306.52867 0.0043962349 0.0042383729 0.0039853785 0.0049649534 -306.52867 0 1749287 -306.52867 -306.52867 -4.6577117e-06 -9.1654024e-07 -9.1409024e-06 -3.9156926e-06 -306.52867 0 Loop time of 1.12242 on 1 procs for 742 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 = -306.52801033 -306.528668292 -306.528668292 Force two-norm initial, final = 0.236228 9.79007e-08 Force max component initial, final = 0.204107 2.76902e-08 Final line search alpha, max atom move = 1 2.76902e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98431 | 0.98431 | 0.98431 | 0.0 | 87.70 Neigh | 0.030334 | 0.030334 | 0.030334 | 0.0 | 2.70 Comm | 0.021964 | 0.021964 | 0.021964 | 0.0 | 1.96 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.06 Other | | 0.08494 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1749287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749287 -306.53012 -306.53012 9.0817858 50.472552 -18.786403 -4.4407913 -306.53012 0 1749300 -306.53016 -306.53016 -34.707676 -46.872175 -26.147427 -31.103425 -306.53016 0 1749400 -306.53017 -306.53017 0.25291615 -0.3893887 0.61605226 0.53208488 -306.53017 0 1749500 -306.53018 -306.53018 0.044755808 1.492889 -0.63758764 -0.72103395 -306.53018 0 1749600 -306.53018 -306.53018 0.004131041 0.013259549 0.0062021463 -0.007068572 -306.53018 0 Loop time of 0.507595 on 1 procs for 313 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.530119178 -306.530177365 -306.530177365 Force two-norm initial, final = 0.0668804 5.47721e-05 Force max component initial, final = 0.0595917 1.56542e-05 Final line search alpha, max atom move = 1 1.56542e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4571 | 0.4571 | 0.4571 | 0.0 | 90.05 Neigh | 0.0036838 | 0.0036838 | 0.0036838 | 0.0 | 0.73 Comm | 0.0081666 | 0.0081666 | 0.0081666 | 0.0 | 1.61 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.06 Other | | 0.03828 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749600 -306.5152 -306.5152 111.65232 117.66054 16.157224 201.1392 -306.5152 0 1749700 -306.51601 -306.51601 11.664563 10.078594 13.94081 10.974285 -306.51601 0 1749800 -306.51604 -306.51604 -0.023860789 0.080314768 -0.12538262 -0.026514512 -306.51604 0 1749900 -306.51604 -306.51604 -0.81562241 -0.76152212 -0.86470454 -0.82064058 -306.51604 0 1750000 -306.51604 -306.51604 -0.0010812468 0.0044396446 -0.011559459 0.0038760738 -306.51604 0 1750100 -306.51604 -306.51604 2.9420688e-05 3.9474885e-05 5.3367317e-05 -4.5801391e-06 -306.51604 0 1750200 -306.51604 -306.51604 -1.6524032e-06 -1.6250262e-06 -1.484432e-06 -1.8477515e-06 -306.51604 0 1750285 -306.51604 -306.51604 2.1103777e-08 1.2961637e-08 3.8760944e-08 1.158875e-08 -306.51604 0 Loop time of 0.741963 on 1 procs for 685 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 = -306.515200935 -306.516036118 -306.516036118 Force two-norm initial, final = 0.286853 6.31747e-11 Force max component initial, final = 0.237482 4.57806e-11 Final line search alpha, max atom move = 1 4.57806e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62674 | 0.62674 | 0.62674 | 0.0 | 84.47 Neigh | 0.024146 | 0.024146 | 0.024146 | 0.0 | 3.25 Comm | 0.034214 | 0.034214 | 0.034214 | 0.0 | 4.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.09 Other | | 0.05607 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1750285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750285 -306.48447 -306.48447 205.43345 154.30366 60.472941 401.52374 -306.48447 0 1750300 -306.48671 -306.48671 49.767538 30.435873 66.295026 52.571713 -306.48671 0 1750400 -306.4876 -306.4876 14.869145 24.230829 21.962743 -1.5861383 -306.4876 0 1750500 -306.48763 -306.48763 0.41903679 0.26519868 0.7445425 0.24736919 -306.48763 0 1750600 -306.48763 -306.48763 0.59421582 0.37474366 1.31252 0.095383755 -306.48763 0 1750700 -306.48763 -306.48763 -0.57051502 -0.60869692 -0.55919282 -0.54365534 -306.48763 0 1750800 -306.48763 -306.48763 -0.19674692 -0.21514549 -0.16915905 -0.20593621 -306.48763 0 1750900 -306.48763 -306.48763 -0.29160118 -0.15987342 -0.31728191 -0.3976482 -306.48763 0 1751000 -306.48763 -306.48763 -0.023458067 0.26143463 0.026322463 -0.35813129 -306.48763 0 1751100 -306.48763 -306.48763 -0.0042182647 0.0081581606 -0.0010617794 -0.019751175 -306.48763 0 1751200 -306.48763 -306.48763 0.00014346162 0.00043304353 -0.0003801166 0.00037745794 -306.48763 0 1751300 -306.48763 -306.48763 -5.8216259e-06 -1.2573422e-06 1.0329424e-05 -2.653696e-05 -306.48763 0 1751400 -306.48763 -306.48763 1.1335607e-07 -1.1892011e-07 2.2513803e-07 2.3385028e-07 -306.48763 0 1751494 -306.48763 -306.48763 3.2417362e-08 3.2173732e-08 2.8682662e-08 3.6395692e-08 -306.48763 0 Loop time of 1.14733 on 1 procs for 1209 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.484473369 -306.487631083 -306.487631083 Force two-norm initial, final = 0.536033 6.82456e-11 Force max component initial, final = 0.474188 4.29724e-11 Final line search alpha, max atom move = 1 4.29724e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98239 | 0.98239 | 0.98239 | 0.0 | 85.62 Neigh | 0.02988 | 0.02988 | 0.02988 | 0.0 | 2.60 Comm | 0.032374 | 0.032374 | 0.032374 | 0.0 | 2.82 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.10 Other | | 0.1013 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1751494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751494 -306.44531 -306.44531 274.58846 170.27936 107.00596 546.48005 -306.44531 0 1751500 -306.44856 -306.44856 25.337257 42.661398 44.32847 -10.978098 -306.44856 0 1751600 -306.45125 -306.45125 13.346395 29.185963 3.8924293 6.9607933 -306.45125 0 1751700 -306.4513 -306.4513 -1.6217404 -2.2851589 -1.1743136 -1.4057486 -306.4513 0 1751800 -306.4513 -306.4513 0.34066582 0.95049455 0.20750623 -0.13600331 -306.4513 0 1751900 -306.45131 -306.45131 0.23074535 0.10644981 0.35505452 0.23073172 -306.45131 0 1752000 -306.45131 -306.45131 0.11709499 0.076356901 0.12959053 0.14533752 -306.45131 0 1752100 -306.45131 -306.45131 0.2035923 0.34494709 0.16013534 0.10569449 -306.45131 0 1752200 -306.45131 -306.45131 0.022807207 0.3244518 -0.30434989 0.04831971 -306.45131 0 1752300 -306.45131 -306.45131 0.064773669 0.1057909 0.075797866 0.012732242 -306.45131 0 1752303 -306.45131 -306.45131 0.010277678 0.029794067 0.001368778 -0.00032981222 -306.45131 0 Loop time of 1.48395 on 1 procs for 809 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 = -306.445307024 -306.451305131 -306.451305131 Force two-norm initial, final = 0.721817 5.70085e-05 Force max component initial, final = 0.645677 3.52314e-05 Final line search alpha, max atom move = 1 3.52314e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1905 | 1.1905 | 1.1905 | 0.0 | 80.22 Neigh | 0.068045 | 0.068045 | 0.068045 | 0.0 | 4.59 Comm | 0.060353 | 0.060353 | 0.060353 | 0.0 | 4.07 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.164 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1752303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752303 -306.40678 -306.40678 304.58252 168.7403 142.61428 602.393 -306.40678 0 1752400 -306.41436 -306.41436 -1.8615725 -6.1874127 -0.11515372 0.71784896 -306.41436 0 1752500 -306.4145 -306.4145 -0.26746709 -0.36125469 2.296505 -2.7376516 -306.4145 0 1752600 -306.4145 -306.4145 0.11621028 -0.030140711 0.30048839 0.078283168 -306.4145 0 1752700 -306.4145 -306.4145 0.076558918 0.097731701 0.029014185 0.10293087 -306.4145 0 1752800 -306.4145 -306.4145 0.016007426 0.017978636 0.00070155192 0.029342089 -306.4145 0 1752900 -306.4145 -306.4145 0.032667794 0.0040138123 0.10398211 -0.0099925455 -306.4145 0 1753000 -306.4145 -306.4145 0.029884041 0.020600224 0.071034518 -0.0019826181 -306.4145 0 1753100 -306.4145 -306.4145 -6.8287646e-05 0.00016347693 -0.00038693863 1.8598762e-05 -306.4145 0 1753200 -306.4145 -306.4145 -5.2660001e-05 0.0015745653 0.00085413033 -0.0025866756 -306.4145 0 1753300 -306.4145 -306.4145 -2.8811374e-06 -1.9819103e-05 -4.0375315e-05 5.1551006e-05 -306.4145 0 1753400 -306.4145 -306.4145 -7.2049229e-08 -4.5408363e-08 -2.5596096e-07 8.5221638e-08 -306.4145 0 1753484 -306.4145 -306.4145 -8.6535882e-09 -1.0654728e-08 -2.6034199e-09 -1.2702616e-08 -306.4145 0 Loop time of 1.31007 on 1 procs for 1181 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 = -306.40678413 -306.414504033 -306.414504033 Force two-norm initial, final = 0.800505 3.69506e-11 Force max component initial, final = 0.712187 1.50146e-11 Final line search alpha, max atom move = 1 1.50146e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 83.87 Neigh | 0.057222 | 0.057222 | 0.057222 | 0.0 | 4.37 Comm | 0.034979 | 0.034979 | 0.034979 | 0.0 | 2.67 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.09 Other | | 0.1176 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 131 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753484 -306.37443 -306.37443 296.61217 153.63205 160.42721 575.77726 -306.37443 0 1753500 -306.38063 -306.38063 37.029642 46.588213 100.25939 -35.758682 -306.38063 0 1753600 -306.38204 -306.38204 -132.88916 -129.54448 -46.018933 -223.10408 -306.38204 0 1753700 -306.38213 -306.38213 2.1719118 1.7656034 1.2993218 3.4508101 -306.38213 0 1753800 -306.38213 -306.38213 -0.30143085 -0.19217848 -0.25635375 -0.45576033 -306.38213 0 1753900 -306.38213 -306.38213 -0.0090932381 -0.0076562254 -0.012862574 -0.0067609152 -306.38213 0 1754000 -306.38213 -306.38213 -0.0010736946 -0.0068932892 0.00035061503 0.0033215905 -306.38213 0 1754100 -306.38213 -306.38213 -9.2238389e-05 -0.00016918806 3.0639177e-05 -0.00013816629 -306.38213 0 1754107 -306.38213 -306.38213 1.2760368e-05 -1.0705992e-05 5.8692608e-05 -9.7055125e-06 -306.38213 0 Loop time of 1.25687 on 1 procs for 623 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.37443398 -306.382134482 -306.382134482 Force two-norm initial, final = 0.777408 1.05223e-07 Force max component initial, final = 0.681187 6.94776e-08 Final line search alpha, max atom move = 1 6.94776e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97224 | 0.97224 | 0.97224 | 0.0 | 77.35 Neigh | 0.10717 | 0.10717 | 0.10717 | 0.0 | 8.53 Comm | 0.066313 | 0.066313 | 0.066313 | 0.0 | 5.28 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.05 Other | | 0.1104 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1754107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754107 -306.34932 -306.34932 265.05542 130.00615 160.75104 504.40908 -306.34932 0 1754200 -306.35586 -306.35586 6.5852079 10.087681 -0.14105802 9.8090012 -306.35586 0 1754300 -306.35593 -306.35593 0.53123657 1.056419 1.03782 -0.50052935 -306.35593 0 1754400 -306.35593 -306.35593 1.2894371 0.78959483 2.6456861 0.43303034 -306.35593 0 1754500 -306.35593 -306.35593 -0.43567783 -0.79138007 0.31945112 -0.83510456 -306.35593 0 1754600 -306.35593 -306.35593 -0.0084307686 0.0099226606 -0.027091125 -0.008123841 -306.35593 0 1754700 -306.35593 -306.35593 -0.0013406512 -0.00099261459 -0.0017339353 -0.0012954038 -306.35593 0 1754800 -306.35593 -306.35593 -0.00030643501 -0.00050469756 -0.00017180678 -0.00024280069 -306.35593 0 1754826 -306.35593 -306.35593 -1.0988336e-06 -2.1718222e-05 -3.2652639e-05 5.1074361e-05 -306.35593 0 Loop time of 0.899872 on 1 procs for 719 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 = -306.349316131 -306.355930987 -306.355930987 Force two-norm initial, final = 0.695658 8.51438e-08 Force max component initial, final = 0.597134 6.04623e-08 Final line search alpha, max atom move = 1 6.04623e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7107 | 0.7107 | 0.7107 | 0.0 | 78.98 Neigh | 0.068452 | 0.068452 | 0.068452 | 0.0 | 7.61 Comm | 0.020322 | 0.020322 | 0.020322 | 0.0 | 2.26 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.09958 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1754826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754826 -306.33051 -306.33051 226.28476 104.17604 147.19651 427.48172 -306.33051 0 1754900 -306.33572 -306.33572 -0.99243453 -6.5230811 1.2240286 2.3217489 -306.33572 0 1755000 -306.3358 -306.3358 0.57539052 1.0432477 0.52246994 0.16045392 -306.3358 0 1755100 -306.3358 -306.3358 -0.22669377 -0.43700564 -0.13609527 -0.10698041 -306.3358 0 1755200 -306.3358 -306.3358 0.001574471 -0.021014088 -0.0059929836 0.031730485 -306.3358 0 1755300 -306.3358 -306.3358 0.00036610293 0.00075390166 0.00089047949 -0.00054607236 -306.3358 0 1755400 -306.3358 -306.3358 2.968322e-05 2.9196029e-05 2.185954e-05 3.7994092e-05 -306.3358 0 1755453 -306.3358 -306.3358 -1.8550006e-06 -1.427292e-06 -1.4209223e-06 -2.7167876e-06 -306.3358 0 Loop time of 0.654352 on 1 procs for 627 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 = -306.330506076 -306.335797191 -306.335797191 Force two-norm initial, final = 0.600553 4.01622e-09 Force max component initial, final = 0.506342 3.21809e-09 Final line search alpha, max atom move = 1 3.21809e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53043 | 0.53043 | 0.53043 | 0.0 | 81.06 Neigh | 0.050028 | 0.050028 | 0.050028 | 0.0 | 7.65 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 2.97 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.05371 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755453 -306.31689 -306.31689 196.05605 93.546343 123.74829 370.87351 -306.31689 0 1755500 -306.32093 -306.32093 15.599087 31.895962 7.8723194 7.028981 -306.32093 0 1755600 -306.32104 -306.32104 4.6588245 -1.2204684 7.6153782 7.5815638 -306.32104 0 1755700 -306.32104 -306.32104 0.48698005 -0.027979888 0.74696198 0.74195804 -306.32104 0 1755800 -306.32104 -306.32104 0.1202723 0.1554517 0.032774492 0.17259072 -306.32104 0 1755900 -306.32104 -306.32104 -0.029718172 -0.04713377 -0.028094795 -0.01392595 -306.32104 0 1756000 -306.32104 -306.32104 0.00017354552 0.00017314024 0.00020726153 0.00014023478 -306.32104 0 1756100 -306.32104 -306.32104 -2.3634394e-06 -2.4223158e-06 -4.4771472e-06 -1.9085516e-07 -306.32104 0 1756200 -306.32104 -306.32104 -5.4026924e-08 -2.0571847e-08 2.2583563e-08 -1.6409249e-07 -306.32104 0 1756216 -306.32104 -306.32104 -1.3962977e-08 -5.0999344e-09 -7.261149e-09 -2.9527846e-08 -306.32104 0 Loop time of 0.978745 on 1 procs for 763 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 = -306.3168902 -306.321039477 -306.321039477 Force two-norm initial, final = 0.524871 9.05101e-11 Force max component initial, final = 0.439491 3.4993e-11 Final line search alpha, max atom move = 1 3.4993e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85117 | 0.85117 | 0.85117 | 0.0 | 86.97 Neigh | 0.026774 | 0.026774 | 0.026774 | 0.0 | 2.74 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 2.17 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.08 Other | | 0.07856 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756216 -306.30747 -306.30747 183.1224 111.73393 93.980484 343.65278 -306.30747 0 1756300 -306.31068 -306.31068 -2.7460685 -2.3480793 -0.13413979 -5.7559863 -306.31068 0 1756400 -306.31076 -306.31076 0.031015401 0.087677887 0.034235831 -0.028867514 -306.31076 0 1756500 -306.31076 -306.31076 -0.13659333 -0.17233866 0.34832226 -0.58576358 -306.31076 0 1756600 -306.31076 -306.31076 -0.0023873983 -0.023294895 0.015786436 0.00034626409 -306.31076 0 1756700 -306.31076 -306.31076 -0.00021397293 -0.00044858083 -7.098446e-05 -0.0001223535 -306.31076 0 1756800 -306.31076 -306.31076 -0.0011584682 -0.00094106875 -0.0014371756 -0.0010971602 -306.31076 0 1756900 -306.31076 -306.31076 -4.8942457e-07 1.0563413e-06 -1.9187055e-06 -6.0590954e-07 -306.31076 0 1756905 -306.31076 -306.31076 6.5809695e-06 8.860101e-06 5.5392152e-06 5.3435922e-06 -306.31076 0 Loop time of 0.809988 on 1 procs for 689 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 = -306.307466161 -306.310759083 -306.310759083 Force two-norm initial, final = 0.484663 1.43087e-08 Force max component initial, final = 0.407392 1.0507e-08 Final line search alpha, max atom move = 1 1.0507e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6836 | 0.6836 | 0.6836 | 0.0 | 84.40 Neigh | 0.030778 | 0.030778 | 0.030778 | 0.0 | 3.80 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 2.45 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.09 Other | | 0.07494 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1756905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756905 -306.30143 -306.30143 176.33812 135.36389 60.823292 332.82719 -306.30143 0 1757000 -306.30399 -306.30399 4.127034 9.7311093 2.6769322 -0.026939651 -306.30399 0 1757100 -306.30402 -306.30402 -0.13520953 -0.39774075 0.023581677 -0.031469524 -306.30402 0 1757200 -306.30402 -306.30402 -0.097481656 -0.02791479 -0.011585835 -0.25294434 -306.30402 0 1757300 -306.30402 -306.30402 0.26245889 0.23882491 0.27867399 0.26987778 -306.30402 0 1757400 -306.30402 -306.30402 -0.0058102182 -0.0028513844 -0.0068076565 -0.0077716137 -306.30402 0 1757500 -306.30402 -306.30402 -2.9345182e-05 -1.7822378e-05 -4.3529315e-05 -2.6683854e-05 -306.30402 0 1757600 -306.30402 -306.30402 -5.0240119e-07 -6.7056957e-07 4.9726274e-07 -1.3338967e-06 -306.30402 0 1757700 -306.30402 -306.30402 3.0858555e-08 1.5131892e-10 -9.6637517e-09 1.020881e-07 -306.30402 0 1757730 -306.30402 -306.30402 -4.8787972e-09 5.8664451e-09 -1.0049331e-08 -1.0453505e-08 -306.30402 0 Loop time of 0.7906 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.301429079 -306.304024609 -306.304024609 Force two-norm initial, final = 0.465431 1.92909e-11 Force max component initial, final = 0.394699 1.23975e-11 Final line search alpha, max atom move = 1 1.23975e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66942 | 0.66942 | 0.66942 | 0.0 | 84.67 Neigh | 0.028253 | 0.028253 | 0.028253 | 0.0 | 3.57 Comm | 0.022543 | 0.022543 | 0.022543 | 0.0 | 2.85 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.11 Other | | 0.06936 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1757730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757730 -306.29792 -306.29792 157.28436 138.47203 26.276536 307.1045 -306.29792 0 1757800 -306.29977 -306.29977 6.0056345 -3.0725252 11.510014 9.5794148 -306.29977 0 1757900 -306.2998 -306.2998 -1.6738445 0.73614167 -4.1992535 -1.5584218 -306.2998 0 1758000 -306.29981 -306.29981 0.41704628 0.91283724 0.27770956 0.060592022 -306.29981 0 1758100 -306.29981 -306.29981 -0.27286672 -0.27357476 -0.36270471 -0.18232069 -306.29981 0 1758200 -306.29981 -306.29981 0.037668148 0.037833801 0.046042199 0.029128444 -306.29981 0 1758300 -306.29981 -306.29981 0.00014695437 0.00035061106 0.00013837768 -4.8125622e-05 -306.29981 0 1758333 -306.29981 -306.29981 -9.2931667e-06 -3.3788682e-05 -0.00011888511 0.00012479429 -306.29981 0 Loop time of 0.870655 on 1 procs for 603 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297923371 -306.299807835 -306.299807835 Force two-norm initial, final = 0.426309 2.14597e-07 Force max component initial, final = 0.364317 1.48048e-07 Final line search alpha, max atom move = 1 1.48048e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68434 | 0.68434 | 0.68434 | 0.0 | 78.60 Neigh | 0.045028 | 0.045028 | 0.045028 | 0.0 | 5.17 Comm | 0.060285 | 0.060285 | 0.060285 | 0.0 | 6.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.08 Other | | 0.08021 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 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 : 1758333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758333 -306.29559 -306.29559 120.52161 114.35911 -5.8232524 253.02897 -306.29559 0 1758400 -306.29675 -306.29675 -5.9801697 -5.2068731 -12.49143 -0.24220602 -306.29675 0 1758500 -306.29678 -306.29678 -1.7283753 -0.26534431 -2.4544244 -2.4653573 -306.29678 0 1758600 -306.29678 -306.29678 -0.17623687 0.065707616 -0.26189373 -0.3325245 -306.29678 0 1758700 -306.29678 -306.29678 -0.020193945 0.056959863 -0.11912595 0.0015842487 -306.29678 0 1758800 -306.29678 -306.29678 -0.0067153575 -0.0029086373 -0.0057033314 -0.011534104 -306.29678 0 1758860 -306.29678 -306.29678 0.0003206962 -0.00039905234 0.0024571935 -0.0010960526 -306.29678 0 Loop time of 0.902123 on 1 procs for 527 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 = -306.295593365 -306.296778797 -306.296778797 Force two-norm initial, final = 0.349061 3.25772e-06 Force max component initial, final = 0.300255 2.91671e-06 Final line search alpha, max atom move = 1 2.91671e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7925 | 0.7925 | 0.7925 | 0.0 | 87.85 Neigh | 0.024763 | 0.024763 | 0.024763 | 0.0 | 2.75 Comm | 0.013607 | 0.013607 | 0.013607 | 0.0 | 1.51 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.05 Other | | 0.07067 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758860 -306.29322 -306.29322 81.103798 80.805949 -29.42759 191.93303 -306.29322 0 1758900 -306.29385 -306.29385 -7.9537884 -23.497587 -2.2742942 1.9105156 -306.29385 0 1759000 -306.29387 -306.29387 0.34115762 0.54767024 -0.52366761 0.99947023 -306.29387 0 1759100 -306.29387 -306.29387 0.79489102 0.86241039 0.99812959 0.52413307 -306.29387 0 1759200 -306.29388 -306.29388 0.35719524 -6.225425e-05 0.5930638 0.47858416 -306.29388 0 1759300 -306.29388 -306.29388 -0.066909208 -0.1232668 0.028447897 -0.10590872 -306.29388 0 1759400 -306.29388 -306.29388 -0.094835588 -0.063359984 -0.11889819 -0.10224859 -306.29388 0 1759500 -306.29388 -306.29388 -0.16989298 -0.060708706 -0.28131712 -0.16765313 -306.29388 0 1759600 -306.29388 -306.29388 -0.012116458 -0.010381741 -0.023474137 -0.0024934976 -306.29388 0 1759700 -306.29388 -306.29388 -0.00016338307 0.0013333118 -0.00018511676 -0.0016383443 -306.29388 0 1759716 -306.29388 -306.29388 -0.0010433501 -0.0013889382 -0.00099366367 -0.0007474484 -306.29388 0 Loop time of 0.716548 on 1 procs for 856 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.293222363 -306.293875923 -306.293875923 Force two-norm initial, final = 0.263867 2.21751e-06 Force max component initial, final = 0.227806 1.64865e-06 Final line search alpha, max atom move = 1 1.64865e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62657 | 0.62657 | 0.62657 | 0.0 | 87.44 Neigh | 0.0090601 | 0.0090601 | 0.0090601 | 0.0 | 1.26 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 2.66 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.10 Other | | 0.06096 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 24 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 : 1759716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759716 -306.29065 -306.29065 49.639222 54.829592 -41.408492 135.49657 -306.29065 0 1759800 -306.29095 -306.29095 -1.1572243 -1.7877222 -5.4082021 3.7242515 -306.29095 0 1759900 -306.29095 -306.29095 -1.1136454 -1.2059815 -1.520403 -0.61455179 -306.29095 0 1760000 -306.29095 -306.29095 -0.34363269 -0.11629806 -0.45130932 -0.46329069 -306.29095 0 1760100 -306.29095 -306.29095 -0.11668541 -0.055061921 -0.16281861 -0.1321757 -306.29095 0 1760200 -306.29095 -306.29095 -0.00017032893 0.010212251 -0.0045658927 -0.0061573456 -306.29095 0 1760300 -306.29095 -306.29095 -1.7089996e-05 -1.9411901e-05 -9.8609698e-06 -2.1997116e-05 -306.29095 0 1760324 -306.29095 -306.29095 -1.228568e-05 9.3374416e-05 -6.5976222e-05 -6.4255235e-05 -306.29095 0 Loop time of 0.788992 on 1 procs for 608 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 = -306.290645131 -306.29095283 -306.29095283 Force two-norm initial, final = 0.189461 1.56245e-07 Force max component initial, final = 0.160846 1.10846e-07 Final line search alpha, max atom move = 1 1.10846e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63982 | 0.63982 | 0.63982 | 0.0 | 81.09 Neigh | 0.013981 | 0.013981 | 0.013981 | 0.0 | 1.77 Comm | 0.046617 | 0.046617 | 0.046617 | 0.0 | 5.91 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.01281 | 0.01281 | 0.01281 | 0.0 | 1.62 Other | | 0.07566 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1760324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760324 -306.28864 -306.28864 26.052156 41.477478 -43.127796 79.806787 -306.28864 0 1760400 -306.28874 -306.28874 1.5786796 2.226014 -0.26160119 2.771626 -306.28874 0 1760500 -306.28874 -306.28874 1.4132602 0.8142244 1.4834257 1.9421304 -306.28874 0 1760600 -306.28874 -306.28874 1.1504121 0.6786078 1.3964615 1.376167 -306.28874 0 1760700 -306.28874 -306.28874 -0.026468289 0.005895865 -0.11464508 0.02934435 -306.28874 0 1760800 -306.28874 -306.28874 0.0040126443 0.0031388412 0.0045371957 0.004361896 -306.28874 0 1760900 -306.28874 -306.28874 9.0153283e-07 4.9612432e-06 -8.9591241e-06 6.7024794e-06 -306.28874 0 1761000 -306.28874 -306.28874 1.8629882e-07 8.1780727e-08 1.4582532e-07 3.3129041e-07 -306.28874 0 1761093 -306.28874 -306.28874 4.5467965e-09 7.2565853e-09 3.3030376e-09 3.0807666e-09 -306.28874 0 Loop time of 1.16671 on 1 procs for 769 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 = -306.288637714 -306.288739226 -306.288739226 Force two-norm initial, final = 0.12277 1.30196e-11 Force max component initial, final = 0.0947463 8.61492e-12 Final line search alpha, max atom move = 1 8.61492e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 87.55 Neigh | 0.0065904 | 0.0065904 | 0.0065904 | 0.0 | 0.56 Comm | 0.047125 | 0.047125 | 0.047125 | 0.0 | 4.04 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.07 Other | | 0.09065 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1761093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761093 -306.2882 -306.2882 7.2091528 39.261471 -38.451777 20.817764 -306.2882 0 1761100 -306.28821 -306.28821 2.2431505 2.6086602 2.4247257 1.6960657 -306.28821 0 1761200 -306.28821 -306.28821 -0.54899797 -0.40836302 -0.58901105 -0.64961984 -306.28821 0 1761300 -306.28821 -306.28821 -0.013456112 -0.0084531735 -0.021437717 -0.010477447 -306.28821 0 1761324 -306.28821 -306.28821 -0.011747269 -0.0054058204 0.011975947 -0.041811933 -306.28821 0 Loop time of 0.251949 on 1 procs for 231 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 = -306.288199656 -306.288211324 -306.288211324 Force two-norm initial, final = 0.0704047 5.24848e-05 Force max component initial, final = 0.0466135 4.96413e-05 Final line search alpha, max atom move = 1 4.96413e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20767 | 0.20767 | 0.20767 | 0.0 | 82.43 Neigh | 0.017846 | 0.017846 | 0.017846 | 0.0 | 7.08 Comm | 0.0062149 | 0.0062149 | 0.0062149 | 0.0 | 2.47 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.10 Other | | 0.01991 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761324 -306.2896 -306.2896 -14.659907 34.313732 -32.579985 -45.713469 -306.2896 0 1761400 -306.28964 -306.28964 4.0797054 3.3592823 4.9190461 3.9607878 -306.28964 0 1761500 -306.28964 -306.28964 -0.18352822 0.02075194 -0.24460579 -0.3267308 -306.28964 0 1761600 -306.28964 -306.28964 0.10189488 0.10928253 0.075996523 0.12040557 -306.28964 0 1761700 -306.28964 -306.28964 -0.086823227 -0.08764142 -0.099998322 -0.072829939 -306.28964 0 1761800 -306.28964 -306.28964 -0.00010416398 -0.0030002414 0.00066843072 0.0020193187 -306.28964 0 1761899 -306.28964 -306.28964 4.827161e-06 1.2560063e-06 5.3243223e-06 7.9011543e-06 -306.28964 0 Loop time of 0.74872 on 1 procs for 575 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 = -306.289603537 -306.289643173 -306.289643173 Force two-norm initial, final = 0.080558 1.21731e-08 Force max component initial, final = 0.0542744 9.38096e-09 Final line search alpha, max atom move = 1 9.38096e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67746 | 0.67746 | 0.67746 | 0.0 | 90.48 Neigh | 0.0044873 | 0.0044873 | 0.0044873 | 0.0 | 0.60 Comm | 0.015341 | 0.015341 | 0.015341 | 0.0 | 2.05 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.07 Other | | 0.0508 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761899 -306.29218 -306.29218 -45.171005 14.792208 -28.693692 -121.61153 -306.29218 0 1761900 -306.29219 -306.29219 40.190828 70.363089 47.714651 2.494745 -306.29219 0 1762000 -306.29239 -306.29239 6.3678548 2.5731944 7.8102385 8.7201315 -306.29239 0 1762100 -306.2924 -306.2924 0.065888234 0.063274904 -0.007643674 0.14203347 -306.2924 0 1762200 -306.2924 -306.2924 0.0014419202 0.0073015855 -0.0011818926 -0.0017939322 -306.2924 0 1762300 -306.2924 -306.2924 0.000448563 -0.00048644222 0.0011837103 0.00064842093 -306.2924 0 1762400 -306.2924 -306.2924 5.1432178e-07 -3.0871536e-06 5.1452178e-06 -5.1509885e-07 -306.2924 0 1762500 -306.2924 -306.2924 9.6268428e-10 -4.1443966e-09 -1.0894538e-09 8.1219032e-09 -306.2924 0 1762551 -306.2924 -306.2924 -4.8408653e-09 2.1031397e-09 -1.2820448e-08 -3.8052879e-09 -306.2924 0 Loop time of 0.719675 on 1 procs for 652 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 = -306.29218153 -306.292395241 -306.292395241 Force two-norm initial, final = 0.156043 2.17651e-11 Force max component initial, final = 0.144382 1.52199e-11 Final line search alpha, max atom move = 1 1.52199e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63103 | 0.63103 | 0.63103 | 0.0 | 87.68 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 3.48 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 2.11 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.04772 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1762551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762551 -306.29508 -306.29508 -87.706967 -23.601441 -31.302268 -208.21719 -306.29508 0 1762600 -306.29563 -306.29563 -0.59780965 0.7151415 -2.1276827 -0.38088771 -306.29563 0 1762700 -306.29567 -306.29567 0.12477532 -0.090624704 0.58921281 -0.12426213 -306.29567 0 1762800 -306.29567 -306.29567 0.07702252 0.043916143 -0.020073863 0.20722528 -306.29567 0 1762900 -306.29567 -306.29567 0.1007754 0.068736465 0.089019386 0.14457036 -306.29567 0 1763000 -306.29567 -306.29567 0.00090259217 0.036688587 0.00031105857 -0.034291869 -306.29567 0 1763100 -306.29567 -306.29567 -0.060120402 -0.063618199 -0.063506036 -0.053236971 -306.29567 0 1763200 -306.29567 -306.29567 0.008082683 0.0080303879 0.010352103 0.0058655584 -306.29567 0 1763249 -306.29567 -306.29567 0.00070323548 -0.00024957209 0.0016109188 0.00074835977 -306.29567 0 Loop time of 1.06889 on 1 procs for 698 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 = -306.295081991 -306.295670231 -306.295670231 Force two-norm initial, final = 0.261772 2.17602e-06 Force max component initial, final = 0.247182 1.91205e-06 Final line search alpha, max atom move = 1 1.91205e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92825 | 0.92825 | 0.92825 | 0.0 | 86.84 Neigh | 0.019819 | 0.019819 | 0.019819 | 0.0 | 1.85 Comm | 0.038665 | 0.038665 | 0.038665 | 0.0 | 3.62 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.08139 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1763249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763249 -306.29829 -306.29829 -141.60646 -75.802118 -43.460885 -305.55638 -306.29829 0 1763300 -306.29942 -306.29942 -30.023326 -31.929874 -49.903859 -8.236245 -306.29942 0 1763400 -306.29953 -306.29953 0.46330713 -0.24323476 -0.0017920305 1.6349482 -306.29953 0 1763500 -306.29953 -306.29953 0.42774427 1.0469885 0.31720464 -0.080960373 -306.29953 0 1763600 -306.29953 -306.29953 0.89175213 0.76594375 1.1942552 0.71505749 -306.29953 0 1763700 -306.29953 -306.29953 -0.30529778 -0.37865254 -0.059189376 -0.47805143 -306.29953 0 1763800 -306.29953 -306.29953 -0.06272429 -0.07039205 -0.045659303 -0.072121518 -306.29953 0 1763872 -306.29953 -306.29953 -0.0014203654 -0.0023076913 -0.0020985278 0.00014512281 -306.29953 0 Loop time of 0.612813 on 1 procs for 623 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 = -306.298287895 -306.299532012 -306.299532012 Force two-norm initial, final = 0.390788 4.03545e-06 Force max component initial, final = 0.362677 2.7384e-06 Final line search alpha, max atom move = 1 2.7384e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46631 | 0.46631 | 0.46631 | 0.0 | 76.09 Neigh | 0.06895 | 0.06895 | 0.06895 | 0.0 | 11.25 Comm | 0.017337 | 0.017337 | 0.017337 | 0.0 | 2.83 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.09 Other | | 0.05953 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 1763872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763872 -306.30314 -306.30314 -202.61602 -130.2968 -65.546812 -412.00446 -306.30314 0 1763900 -306.30511 -306.30511 9.8781078 18.098602 18.066698 -6.5309773 -306.30511 0 1764000 -306.30538 -306.30538 -9.3320352 -29.166971 -14.465413 15.636278 -306.30538 0 1764100 -306.30541 -306.30541 -1.4627637 -1.9575635 -1.639925 -0.79080267 -306.30541 0 1764200 -306.30541 -306.30541 -1.2279168 -2.0322083 -1.109861 -0.54168099 -306.30541 0 1764300 -306.30541 -306.30541 -0.051585723 -0.022877143 -0.064961919 -0.066918108 -306.30541 0 1764400 -306.30541 -306.30541 -0.049049421 -0.020043683 -0.067524936 -0.059579644 -306.30541 0 1764500 -306.30541 -306.30541 -0.044924203 -0.047403745 -0.068351155 -0.019017708 -306.30541 0 1764510 -306.30541 -306.30541 -0.02575941 0.0077502686 -0.03409347 -0.050935029 -306.30541 0 Loop time of 0.838591 on 1 procs for 638 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 = -306.303138534 -306.305407214 -306.305407214 Force two-norm initial, final = 0.535644 7.48269e-05 Force max component initial, final = 0.488898 6.04429e-05 Final line search alpha, max atom move = 1 6.04429e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64269 | 0.64269 | 0.64269 | 0.0 | 76.64 Neigh | 0.07399 | 0.07399 | 0.07399 | 0.0 | 8.82 Comm | 0.042858 | 0.042858 | 0.042858 | 0.0 | 5.11 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.07834 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764510 -306.31244 -306.31244 -260.85687 -170.98594 -93.410713 -518.17396 -306.31244 0 1764600 -306.31598 -306.31598 -1.0217225 1.1682338 -3.398382 -0.83501919 -306.31598 0 1764700 -306.31609 -306.31609 -1.1288359 -1.9318479 -0.27601111 -1.1786487 -306.31609 0 1764800 -306.31609 -306.31609 -0.56761471 -0.32515433 -0.047030125 -1.3306597 -306.31609 0 1764900 -306.31609 -306.31609 -0.38293275 -0.41727736 -0.37371427 -0.35780663 -306.31609 0 1765000 -306.31609 -306.31609 0.027072422 0.050148144 -0.00061881587 0.031687937 -306.31609 0 1765100 -306.31609 -306.31609 -4.616305e-05 0.00044706963 -0.00015272894 -0.00043282984 -306.31609 0 1765200 -306.31609 -306.31609 1.1993594e-05 0.00062266953 0.00038553661 -0.00097222535 -306.31609 0 1765300 -306.31609 -306.31609 6.1611291e-07 2.7438952e-07 3.0827872e-07 1.2656705e-06 -306.31609 0 1765400 -306.31609 -306.31609 4.5065454e-09 1.2952391e-08 -1.5825689e-08 1.6392934e-08 -306.31609 0 1765500 -306.31609 -306.31609 1.1317722e-08 1.2011974e-08 9.285528e-09 1.2655663e-08 -306.31609 0 1765522 -306.31609 -306.31609 5.4866966e-09 6.4218233e-09 6.5554943e-09 3.4827722e-09 -306.31609 0 Loop time of 1.38413 on 1 procs for 1012 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 = -306.312444737 -306.31608977 -306.31608977 Force two-norm initial, final = 0.677636 1.59281e-11 Force max component initial, final = 0.614651 7.7716e-12 Final line search alpha, max atom move = 1 7.7716e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 88.11 Neigh | 0.029015 | 0.029015 | 0.029015 | 0.0 | 2.10 Comm | 0.026631 | 0.026631 | 0.026631 | 0.0 | 1.92 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.07 Other | | 0.1078 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1765522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765522 -306.3299 -306.3299 -305.20811 -185.91707 -120.25179 -609.45548 -306.3299 0 1765600 -306.33482 -306.33482 43.28987 17.345753 77.454779 35.069078 -306.33482 0 1765700 -306.33508 -306.33508 -0.19613163 -0.064934134 -0.025643446 -0.49781732 -306.33508 0 1765800 -306.33508 -306.33508 -1.263647 0.39039752 -2.0891617 -2.0921769 -306.33508 0 1765900 -306.33508 -306.33508 -0.083117478 -0.073496335 -0.092371769 -0.08348433 -306.33508 0 1766000 -306.33508 -306.33508 -0.000992483 -0.00093631672 -0.00085356321 -0.0011875691 -306.33508 0 1766100 -306.33508 -306.33508 -4.5014382e-05 -1.6280337e-05 -3.5373281e-05 -8.338953e-05 -306.33508 0 1766200 -306.33508 -306.33508 -7.732567e-08 1.1204732e-06 -1.0855365e-06 -2.6691371e-07 -306.33508 0 1766299 -306.33508 -306.33508 2.5994028e-08 3.328841e-08 3.0261332e-08 1.4432342e-08 -306.33508 0 Loop time of 1.47637 on 1 procs for 777 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 = -306.329896423 -306.335081105 -306.335081105 Force two-norm initial, final = 0.794521 5.79033e-11 Force max component initial, final = 0.722577 3.94465e-11 Final line search alpha, max atom move = 1 3.94465e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 83.01 Neigh | 0.074573 | 0.074573 | 0.074573 | 0.0 | 5.05 Comm | 0.037722 | 0.037722 | 0.037722 | 0.0 | 2.56 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.05 Other | | 0.1377 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766299 -306.35887 -306.35887 -331.34587 -176.89721 -140.50265 -676.63776 -306.35887 0 1766300 -306.35907 -306.35907 131.12136 230.29013 253.7625 -90.688547 -306.35907 0 1766400 -306.36548 -306.36548 -8.4088845 -8.1832238 -4.9219265 -12.121503 -306.36548 0 1766500 -306.3655 -306.3655 -3.5366877 -3.3081564 -3.6930381 -3.6088685 -306.3655 0 1766600 -306.3655 -306.3655 -1.7125206 -2.0535901 -1.5089329 -1.5750388 -306.3655 0 1766700 -306.3655 -306.3655 0.27275515 0.28017835 0.30650794 0.23157918 -306.3655 0 1766800 -306.3655 -306.3655 0.071060689 0.15013278 0.14871042 -0.085661135 -306.3655 0 1766900 -306.3655 -306.3655 0.038892493 0.041778651 0.052012727 0.022886102 -306.3655 0 1767000 -306.3655 -306.3655 0.025584146 0.035537783 0.044516367 -0.0033017125 -306.3655 0 1767100 -306.3655 -306.3655 0.00010128451 0.0015907684 5.1555037e-05 -0.0013384699 -306.3655 0 1767154 -306.3655 -306.3655 0.00081497842 0.00041935743 -0.0005169018 0.0025424796 -306.3655 0 Loop time of 0.868831 on 1 procs for 855 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 = -306.358872778 -306.365503005 -306.365503005 Force two-norm initial, final = 0.876517 3.20713e-06 Force max component initial, final = 0.801778 3.01294e-06 Final line search alpha, max atom move = 1 3.01294e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71214 | 0.71214 | 0.71214 | 0.0 | 81.97 Neigh | 0.045199 | 0.045199 | 0.045199 | 0.0 | 5.20 Comm | 0.037189 | 0.037189 | 0.037189 | 0.0 | 4.28 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.09 Other | | 0.07339 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1767154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767154 -306.40124 -306.40124 -347.30305 -165.58153 -153.16246 -723.16517 -306.40124 0 1767200 -306.4087 -306.4087 1.7310096 3.324736 -6.9054414 8.7737343 -306.4087 0 1767300 -306.40911 -306.40911 0.11244115 2.0451321 -3.9361882 2.2283796 -306.40911 0 1767400 -306.40911 -306.40911 0.88862614 0.77189025 0.39916815 1.49482 -306.40911 0 1767500 -306.40911 -306.40911 0.48711595 0.96074061 0.86664405 -0.3660368 -306.40911 0 1767600 -306.40911 -306.40911 0.096849431 0.22486544 0.047286557 0.018396298 -306.40911 0 1767700 -306.40911 -306.40911 0.0095491398 0.041559105 0.022317431 -0.035229116 -306.40911 0 1767800 -306.40911 -306.40911 0.034167631 0.0310865 0.036825674 0.03459072 -306.40911 0 1767900 -306.40911 -306.40911 -9.7366599e-05 -0.0020130537 0.0022817494 -0.00056079553 -306.40911 0 1768000 -306.40911 -306.40911 -2.9092598e-05 -4.8042315e-05 3.7767475e-06 -4.3012227e-05 -306.40911 0 1768100 -306.40911 -306.40911 -4.6585737e-08 -4.965982e-08 -5.4947042e-08 -3.5150349e-08 -306.40911 0 1768200 -306.40911 -306.40911 2.4327133e-10 -8.9473841e-10 7.0365994e-10 9.2089246e-10 -306.40911 0 1768214 -306.40911 -306.40911 1.523204e-09 1.342573e-09 1.2080358e-09 2.0190033e-09 -306.40911 0 Loop time of 1.34613 on 1 procs for 1060 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 = -306.401235165 -306.409113673 -306.409113673 Force two-norm initial, final = 0.933887 4.09938e-12 Force max component initial, final = 0.856403 2.39127e-12 Final line search alpha, max atom move = 1 2.39127e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 87.83 Neigh | 0.041624 | 0.041624 | 0.041624 | 0.0 | 3.09 Comm | 0.027758 | 0.027758 | 0.027758 | 0.0 | 2.06 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.07 Other | | 0.09322 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1768214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768214 -306.45683 -306.45683 -360.02537 -163.94896 -160.65537 -755.47178 -306.45683 0 1768300 -306.46545 -306.46545 -92.163309 -143.33534 -146.00256 12.847973 -306.46545 0 1768400 -306.46565 -306.46565 13.312787 14.908509 10.305517 14.724334 -306.46565 0 1768500 -306.46566 -306.46566 -0.092690175 -0.056587732 -0.1373802 -0.084102592 -306.46566 0 1768600 -306.46566 -306.46566 -0.008754967 -0.079114849 -0.02471091 0.077560859 -306.46566 0 1768700 -306.46566 -306.46566 -0.010782885 -0.013590928 -0.0096938725 -0.0090638533 -306.46566 0 1768706 -306.46566 -306.46566 -3.6594163e-05 -0.0039375115 0.0010740526 0.0027536764 -306.46566 0 Loop time of 0.49238 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.456827903 -306.465661796 -306.465661796 Force two-norm initial, final = 0.975692 5.89854e-06 Force max component initial, final = 0.894132 4.65708e-06 Final line search alpha, max atom move = 1 4.65708e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37243 | 0.37243 | 0.37243 | 0.0 | 75.64 Neigh | 0.0641 | 0.0641 | 0.0641 | 0.0 | 13.02 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 3.38 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.09 Other | | 0.03866 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 149 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768706 -306.52336 -306.52336 -361.37997 -157.9733 -162.14728 -764.01934 -306.52336 0 1768800 -306.53238 -306.53238 -0.48059688 6.4628804 -5.9006872 -2.0039839 -306.53238 0 1768900 -306.53246 -306.53246 0.8790843 2.7709627 -0.037353879 -0.096355887 -306.53246 0 1769000 -306.53246 -306.53246 0.816421 1.3555185 0.051779566 1.0419649 -306.53246 0 1769100 -306.53246 -306.53246 0.030562533 -0.19871859 0.0045377419 0.28586845 -306.53246 0 1769200 -306.53246 -306.53246 0.08221503 0.08281982 0.08873033 0.07509494 -306.53246 0 1769272 -306.53246 -306.53246 0.041810974 0.037110846 0.049516252 0.038805825 -306.53246 0 Loop time of 0.780875 on 1 procs for 566 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 = -306.523355658 -306.532459543 -306.532459543 Force two-norm initial, final = 0.985914 8.74405e-05 Force max component initial, final = 0.903721 5.8534e-05 Final line search alpha, max atom move = 1 5.8534e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64589 | 0.64589 | 0.64589 | 0.0 | 82.71 Neigh | 0.067956 | 0.067956 | 0.067956 | 0.0 | 8.70 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 2.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.07 Other | | 0.04358 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 122 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 : 1769272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769272 -306.59566 -306.59566 -344.62802 -146.27847 -154.29398 -733.31162 -306.59566 0 1769300 -306.60316 -306.60316 14.104114 20.480501 -32.64864 54.480482 -306.60316 0 1769400 -306.60394 -306.60394 -0.64460972 0.88692806 3.0687545 -5.8895117 -306.60394 0 1769500 -306.60394 -306.60394 0.21176339 0.087780007 -0.11882978 0.66633995 -306.60394 0 1769600 -306.60395 -306.60395 -0.91732503 -1.2377364 -1.0373936 -0.47684512 -306.60395 0 1769700 -306.60395 -306.60395 -0.0022442186 0.0029854344 0.0087251748 -0.018443265 -306.60395 0 1769757 -306.60395 -306.60395 0.016453518 0.013245669 0.013582354 0.022532531 -306.60395 0 Loop time of 0.644637 on 1 procs for 485 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 = -306.595661066 -306.603946353 -306.603946353 Force two-norm initial, final = 0.94498 3.50087e-05 Force max component initial, final = 0.866918 2.66444e-05 Final line search alpha, max atom move = 1 2.66444e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53005 | 0.53005 | 0.53005 | 0.0 | 82.22 Neigh | 0.036702 | 0.036702 | 0.036702 | 0.0 | 5.69 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 2.27 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.07 Other | | 0.06268 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1769757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769757 -306.66553 -306.66553 -304.68003 -131.39423 -133.95834 -648.68752 -306.66553 0 1769800 -306.67141 -306.67141 85.148769 105.15264 115.34243 34.95123 -306.67141 0 1769900 -306.67183 -306.67183 -0.98451425 -1.6951945 1.3031144 -2.5614627 -306.67183 0 1770000 -306.67184 -306.67184 -0.26823068 -0.71328844 1.1691551 -1.2605587 -306.67184 0 1770100 -306.67184 -306.67184 0.93383591 0.47141115 1.2675199 1.0625766 -306.67184 0 1770200 -306.67184 -306.67184 -0.0037010209 0.041520729 -0.030677822 -0.02194597 -306.67184 0 1770222 -306.67184 -306.67184 0.0037096687 0.038233367 -0.054125764 0.027021403 -306.67184 0 Loop time of 0.553186 on 1 procs for 465 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 = -306.665527448 -306.671836973 -306.671836973 Force two-norm initial, final = 0.835536 0.000103219 Force max component initial, final = 0.766492 6.39241e-05 Final line search alpha, max atom move = 1 6.39241e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38965 | 0.38965 | 0.38965 | 0.0 | 70.44 Neigh | 0.096004 | 0.096004 | 0.096004 | 0.0 | 17.35 Comm | 0.027008 | 0.027008 | 0.027008 | 0.0 | 4.88 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.09 Other | | 0.03992 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 86 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770222 -306.72306 -306.72306 -239.92784 -114.32614 -100.40466 -505.05273 -306.72306 0 1770300 -306.72669 -306.72669 5.229684 8.5422981 7.3356881 -0.18893433 -306.72669 0 1770400 -306.72677 -306.72677 0.92705152 -1.0934553 1.2089197 2.6656901 -306.72677 0 1770500 -306.72677 -306.72677 2.0725749 3.2523093 1.2283396 1.7370757 -306.72677 0 1770600 -306.72677 -306.72677 -0.040168876 -0.095711848 -0.015186941 -0.0096078381 -306.72677 0 1770700 -306.72677 -306.72677 0.016475742 0.015311468 0.017701793 0.016413963 -306.72677 0 1770800 -306.72677 -306.72677 0.0011633788 0.0011974632 0.0016511592 0.000641514 -306.72677 0 1770900 -306.72677 -306.72677 -1.7487357e-05 -1.5795519e-05 -1.9406948e-05 -1.7259604e-05 -306.72677 0 1771000 -306.72677 -306.72677 -1.794273e-09 2.551568e-09 2.6884861e-08 -3.4819248e-08 -306.72677 0 1771100 -306.72677 -306.72677 -1.4820183e-09 -6.5683194e-09 6.4318449e-09 -4.3095803e-09 -306.72677 0 1771105 -306.72677 -306.72677 -3.0269764e-09 -3.4813692e-09 -2.7912288e-09 -2.8083312e-09 -306.72677 0 Loop time of 1.11464 on 1 procs for 883 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 = -306.723062591 -306.726768499 -306.726768499 Force two-norm initial, final = 0.652221 7.59207e-12 Force max component initial, final = 0.596524 4.11007e-12 Final line search alpha, max atom move = 1 4.11007e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90675 | 0.90675 | 0.90675 | 0.0 | 81.35 Neigh | 0.081226 | 0.081226 | 0.081226 | 0.0 | 7.29 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 2.39 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.08 Other | | 0.09886 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771105 -306.75976 -306.75976 -156.2346 -94.321993 -59.044447 -315.33735 -306.75976 0 1771200 -306.76116 -306.76116 -3.6007484 -5.8232932 -3.2226557 -1.7562962 -306.76116 0 1771300 -306.76117 -306.76117 -2.3684853 -1.1191266 -2.4000513 -3.586278 -306.76117 0 1771400 -306.76117 -306.76117 -2.3456926 -3.053306 -0.82506683 -3.1587048 -306.76117 0 1771500 -306.76118 -306.76118 0.91526372 0.71379555 1.1435606 0.888435 -306.76118 0 1771600 -306.76118 -306.76118 0.21366941 0.4042684 0.24364037 -0.0069005417 -306.76118 0 1771700 -306.76118 -306.76118 0.57947104 0.62776849 0.85016257 0.26048206 -306.76118 0 1771800 -306.76118 -306.76118 0.21957422 0.3470729 0.27424288 0.03740689 -306.76118 0 1771900 -306.76118 -306.76118 -0.080199189 0.012892249 -0.15877263 -0.094717187 -306.76118 0 1772000 -306.76118 -306.76118 -0.00011081313 0.00026830876 -0.0020092862 0.0014085381 -306.76118 0 1772100 -306.76118 -306.76118 -4.1861144e-05 3.5828383e-06 -6.9002129e-05 -6.0164142e-05 -306.76118 0 1772200 -306.76118 -306.76118 -9.6632391e-08 -2.6695127e-07 1.0178732e-07 -1.2473323e-07 -306.76118 0 1772300 -306.76118 -306.76118 9.1346609e-08 9.9621279e-08 7.2861529e-08 1.0155702e-07 -306.76118 0 1772381 -306.76118 -306.76118 3.9441643e-09 -5.6741926e-10 5.986145e-09 6.4137672e-09 -306.76118 0 Loop time of 1.1898 on 1 procs for 1276 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.759761659 -306.761178896 -306.761178896 Force two-norm initial, final = 0.412933 1.06694e-11 Force max component initial, final = 0.372332 7.57392e-12 Final line search alpha, max atom move = 1 7.57392e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 85.32 Neigh | 0.030648 | 0.030648 | 0.030648 | 0.0 | 2.58 Comm | 0.034154 | 0.034154 | 0.034154 | 0.0 | 2.87 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.12 Other | | 0.1083 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 70 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 : 1772381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772381 -306.77173 -306.77173 -63.517474 -65.378779 -18.29861 -106.87503 -306.77173 0 1772400 -306.77189 -306.77189 -23.685036 -35.361718 -6.0448207 -29.64857 -306.77189 0 1772500 -306.77192 -306.77192 5.0991043 7.0249808 7.430613 0.84171901 -306.77192 0 1772600 -306.77192 -306.77192 0.38196719 1.1637363 0.11330609 -0.13114087 -306.77192 0 1772700 -306.77192 -306.77192 0.2744832 0.29088117 0.26505362 0.26751481 -306.77192 0 1772800 -306.77192 -306.77192 0.39895696 0.76578345 0.20937516 0.22171228 -306.77192 0 1772900 -306.77192 -306.77192 0.37293084 -0.085269353 0.81781164 0.38625023 -306.77192 0 1773000 -306.77192 -306.77192 0.22224067 0.28697058 -0.055266162 0.43501759 -306.77192 0 1773100 -306.77192 -306.77192 -0.034222872 0.056197538 -0.01340141 -0.14546475 -306.77192 0 1773200 -306.77192 -306.77192 -0.13154693 -0.16108895 -0.10524095 -0.12831089 -306.77192 0 1773300 -306.77192 -306.77192 -0.00012114055 0.00037634363 -0.00035719756 -0.00038256773 -306.77192 0 1773386 -306.77192 -306.77192 -8.9896733e-07 1.6341858e-05 -3.5294603e-05 1.6255843e-05 -306.77192 0 Loop time of 1.55497 on 1 procs for 1005 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 = -306.771728228 -306.771919342 -306.771919342 Force two-norm initial, final = 0.155939 5.23388e-08 Force max component initial, final = 0.126167 4.16603e-08 Final line search alpha, max atom move = 1 4.16603e-08 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3628 | 1.3628 | 1.3628 | 0.0 | 87.64 Neigh | 0.0087786 | 0.0087786 | 0.0087786 | 0.0 | 0.56 Comm | 0.039534 | 0.039534 | 0.039534 | 0.0 | 2.54 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.06 Other | | 0.1426 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 1773386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773386 -306.76069 -306.76069 42.045047 7.7949004 18.407327 99.932915 -306.76069 0 1773400 -306.76083 -306.76083 0.13727202 18.459096 10.360497 -28.407776 -306.76083 0 1773500 -306.76086 -306.76086 -0.77975243 -0.48333603 -1.6269517 -0.22896954 -306.76086 0 1773600 -306.76086 -306.76086 -0.42477025 -0.69304221 -0.065189226 -0.5160793 -306.76086 0 1773700 -306.76086 -306.76086 -0.30640111 -0.0559491 -0.49339782 -0.36985643 -306.76086 0 1773800 -306.76087 -306.76087 0.040901561 -1.0821365 0.97075565 0.23408552 -306.76087 0 1773900 -306.76087 -306.76087 0.10035393 -0.040532231 0.22439761 0.11719641 -306.76087 0 1774000 -306.76087 -306.76087 0.0051853229 -0.016325322 0.039373202 -0.0074919109 -306.76087 0 1774100 -306.76087 -306.76087 0.0068462734 -0.0059283138 0.0064530159 0.020014118 -306.76087 0 1774200 -306.76087 -306.76087 1.9502238e-05 1.8592609e-05 1.9298063e-05 2.0616043e-05 -306.76087 0 1774300 -306.76087 -306.76087 1.2426294e-08 6.2212735e-09 6.9992744e-09 2.4058335e-08 -306.76087 0 1774375 -306.76087 -306.76087 1.2234218e-08 9.8042997e-09 -1.1297021e-08 3.8195376e-08 -306.76087 0 Loop time of 1.11433 on 1 procs for 989 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 = -306.760692818 -306.760865507 -306.760865507 Force two-norm initial, final = 0.127828 5.1676e-11 Force max component initial, final = 0.117962 4.50839e-11 Final line search alpha, max atom move = 1 4.50839e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97163 | 0.97163 | 0.97163 | 0.0 | 87.19 Neigh | 0.016327 | 0.016327 | 0.016327 | 0.0 | 1.47 Comm | 0.025568 | 0.025568 | 0.025568 | 0.0 | 2.29 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.09 Other | | 0.09961 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774375 -306.73185 -306.73185 158.05809 145.33776 44.183346 284.65317 -306.73185 0 1774400 -306.73278 -306.73278 -22.144275 -14.538735 -30.803892 -21.090197 -306.73278 0 1774500 -306.73286 -306.73286 -1.214791 -1.0383893 -2.0194347 -0.586549 -306.73286 0 1774600 -306.73286 -306.73286 -0.20081056 -1.3913374 -0.89195052 1.6808562 -306.73286 0 1774700 -306.73286 -306.73286 -0.29705714 -0.31965581 -0.2037266 -0.36778901 -306.73286 0 1774800 -306.73286 -306.73286 -0.00072352167 0.017976251 0.00082578421 -0.020972601 -306.73286 0 1774900 -306.73286 -306.73286 0.0048290241 0.0062004125 0.0034747959 0.0048118639 -306.73286 0 1775000 -306.73286 -306.73286 -3.3161026e-06 -6.5932234e-06 3.7945286e-06 -7.1496132e-06 -306.73286 0 1775085 -306.73286 -306.73286 6.3293685e-06 5.4966209e-06 9.5447749e-06 3.9467095e-06 -306.73286 0 Loop time of 0.722702 on 1 procs for 710 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 = -306.731851272 -306.732863543 -306.732863543 Force two-norm initial, final = 0.394718 1.45417e-08 Force max component initial, final = 0.336026 1.1271e-08 Final line search alpha, max atom move = 1 1.1271e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60497 | 0.60497 | 0.60497 | 0.0 | 83.71 Neigh | 0.010029 | 0.010029 | 0.010029 | 0.0 | 1.39 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 6.49 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.05997 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1775085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775085 -306.74595 -306.74595 -45.41832 -7.4308339 -12.772933 -116.05119 -306.74595 0 1775100 -306.74612 -306.74612 -34.553248 -35.846434 -23.266622 -44.54669 -306.74612 0 1775200 -306.74615 -306.74615 0.58041762 0.53284547 0.5879343 0.62047309 -306.74615 0 1775300 -306.74615 -306.74615 -0.070289058 -0.074223772 -0.07079161 -0.065851793 -306.74615 0 1775400 -306.74615 -306.74615 0.0017362211 0.0021913791 0.0016966666 0.0013206175 -306.74615 0 1775500 -306.74615 -306.74615 1.9132556e-06 -0.00049386075 0.00073752315 -0.00023792263 -306.74615 0 1775600 -306.74615 -306.74615 2.097848e-09 7.765387e-09 -7.1508427e-09 5.6789996e-09 -306.74615 0 1775637 -306.74615 -306.74615 -2.7047303e-09 1.3820978e-08 4.9217848e-09 -2.6856954e-08 -306.74615 0 Loop time of 0.501225 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.745954001 -306.746147152 -306.746147152 Force two-norm initial, final = 0.145494 4.3226e-11 Force max component initial, final = 0.137022 3.17123e-11 Final line search alpha, max atom move = 1 3.17123e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42202 | 0.42202 | 0.42202 | 0.0 | 84.20 Neigh | 0.02046 | 0.02046 | 0.02046 | 0.0 | 4.08 Comm | 0.014625 | 0.014625 | 0.014625 | 0.0 | 2.92 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.10 Other | | 0.04351 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 47 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 : 1775637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775637 -306.70519 -306.70519 252.89482 281.30681 65.445764 411.9319 -306.70519 0 1775700 -306.70712 -306.70712 -10.826013 -25.150408 6.6041382 -13.93177 -306.70712 0 1775800 -306.70716 -306.70716 0.75579426 2.5200933 0.028011834 -0.28072232 -306.70716 0 1775900 -306.70716 -306.70716 1.1911847 -1.4479813 3.2047887 1.8167468 -306.70716 0 1776000 -306.70716 -306.70716 0.10539344 0.69316026 -2.5951865 2.2182065 -306.70716 0 1776100 -306.70716 -306.70716 0.029545317 0.18335291 -0.19317039 0.098453435 -306.70716 0 1776200 -306.70716 -306.70716 0.00013801713 1.8468308e-05 0.00013650161 0.00025908148 -306.70716 0 1776300 -306.70716 -306.70716 0.00015875702 0.00031310773 0.00021858557 -5.5422229e-05 -306.70716 0 1776400 -306.70716 -306.70716 -1.5688913e-06 -1.5963899e-06 -1.6439003e-06 -1.4663837e-06 -306.70716 0 1776500 -306.70716 -306.70716 3.312596e-10 9.3056433e-10 1.8486667e-09 -1.7854522e-09 -306.70716 0 1776526 -306.70716 -306.70716 2.3667693e-08 3.7886187e-08 1.7013586e-08 1.6103307e-08 -306.70716 0 Loop time of 0.89171 on 1 procs for 889 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 = -306.705193456 -306.707161516 -306.707161516 Force two-norm initial, final = 0.61079 5.28985e-11 Force max component initial, final = 0.486341 4.47343e-11 Final line search alpha, max atom move = 1 4.47343e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76564 | 0.76564 | 0.76564 | 0.0 | 85.86 Neigh | 0.022761 | 0.022761 | 0.022761 | 0.0 | 2.55 Comm | 0.024579 | 0.024579 | 0.024579 | 0.0 | 2.76 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.10 Other | | 0.07765 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1776526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776526 -306.65968 -306.65968 297.65523 356.77502 63.979236 472.21143 -306.65968 0 1776600 -306.66215 -306.66215 -19.689162 -32.588953 7.1733067 -33.651841 -306.66215 0 1776700 -306.66222 -306.66222 -0.32818534 0.63747696 -3.1407318 1.5186988 -306.66222 0 1776800 -306.66222 -306.66222 -0.43153581 -0.22210829 -0.64519652 -0.42730261 -306.66222 0 1776900 -306.66222 -306.66222 -0.030736156 0.16694399 -0.10412597 -0.15502649 -306.66222 0 1777000 -306.66222 -306.66222 -0.033540531 -0.013854652 -0.092735915 0.0059689749 -306.66222 0 1777100 -306.66222 -306.66222 -0.0092051222 -0.0094000976 -0.010937347 -0.0072779219 -306.66222 0 1777200 -306.66222 -306.66222 -0.01148112 -0.028875561 -0.038523345 0.032955544 -306.66222 0 1777289 -306.66222 -306.66222 -0.0083048092 -0.00797513 -0.0078750216 -0.0090642761 -306.66222 0 Loop time of 1.08966 on 1 procs for 763 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 = -306.659682079 -306.662216436 -306.662216436 Force two-norm initial, final = 0.720662 1.72054e-05 Force max component initial, final = 0.557676 1.07048e-05 Final line search alpha, max atom move = 1 1.07048e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9027 | 0.9027 | 0.9027 | 0.0 | 82.84 Neigh | 0.040258 | 0.040258 | 0.040258 | 0.0 | 3.69 Comm | 0.040962 | 0.040962 | 0.040962 | 0.0 | 3.76 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.06 Other | | 0.1049 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1777289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777289 -306.61397 -306.61397 298.72534 368.27982 56.304452 471.59175 -306.61397 0 1777300 -306.61576 -306.61576 -54.047278 17.239176 -217.6685 38.287493 -306.61576 0 1777400 -306.61644 -306.61644 -11.349563 -2.4597408 -10.175064 -21.413884 -306.61644 0 1777500 -306.61645 -306.61645 0.096163972 -0.23805015 0.31616347 0.21037859 -306.61645 0 1777600 -306.61645 -306.61645 0.08013984 -0.291389 0.22077177 0.31103676 -306.61645 0 1777700 -306.61645 -306.61645 -0.00044837067 -0.0013848099 0.0021625145 -0.0021228166 -306.61645 0 1777800 -306.61645 -306.61645 -8.8131149e-05 -0.00037220757 -9.3626646e-06 0.00011717679 -306.61645 0 1777900 -306.61645 -306.61645 5.0802045e-06 -9.0917263e-06 3.485524e-05 -1.0522901e-05 -306.61645 0 1778000 -306.61645 -306.61645 -3.104847e-07 1.1959797e-05 -1.2418147e-05 -4.7310433e-07 -306.61645 0 1778100 -306.61645 -306.61645 -2.4814908e-09 -4.9800736e-09 -6.2715806e-09 3.8071817e-09 -306.61645 0 1778171 -306.61645 -306.61645 3.4723021e-09 -4.6803006e-09 1.578839e-08 -6.9118314e-10 -306.61645 0 Loop time of 0.931954 on 1 procs for 882 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 = -306.613973127 -306.616449841 -306.616449841 Force two-norm initial, final = 0.726013 2.28981e-11 Force max component initial, final = 0.557145 1.86653e-11 Final line search alpha, max atom move = 1 1.86653e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74496 | 0.74496 | 0.74496 | 0.0 | 79.94 Neigh | 0.036863 | 0.036863 | 0.036863 | 0.0 | 3.96 Comm | 0.054753 | 0.054753 | 0.054753 | 0.0 | 5.88 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.08 Other | | 0.09443 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1778171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778171 -306.57177 -306.57177 267.94128 326.17727 45.029206 432.61738 -306.57177 0 1778200 -306.57348 -306.57348 -5.7364672 -14.999028 -0.94165948 -1.2687144 -306.57348 0 1778300 -306.57375 -306.57375 -3.2923471 -4.0590947 2.4012097 -8.2191561 -306.57375 0 1778400 -306.57375 -306.57375 0.3004816 0.2236972 0.3920401 0.28570752 -306.57375 0 1778500 -306.57375 -306.57375 0.24752912 0.38419223 0.29531722 0.063077901 -306.57375 0 1778600 -306.57375 -306.57375 -0.043039038 -0.073389881 -0.003200389 -0.052526845 -306.57375 0 1778700 -306.57375 -306.57375 -0.0032223299 -0.0037151581 -0.0027462168 -0.0032056149 -306.57375 0 1778800 -306.57375 -306.57375 1.579464e-05 1.5590304e-05 1.1865108e-05 1.9928508e-05 -306.57375 0 1778900 -306.57375 -306.57375 -2.2128592e-07 3.683771e-06 -2.8957383e-06 -1.4518905e-06 -306.57375 0 1778960 -306.57375 -306.57375 1.2899993e-08 2.2384735e-08 1.178085e-08 4.5343957e-09 -306.57375 0 Loop time of 0.743417 on 1 procs for 789 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 = -306.571771533 -306.573754396 -306.573754396 Force two-norm initial, final = 0.65513 3.49537e-11 Force max component initial, final = 0.511293 2.64574e-11 Final line search alpha, max atom move = 1 2.64574e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63375 | 0.63375 | 0.63375 | 0.0 | 85.25 Neigh | 0.026503 | 0.026503 | 0.026503 | 0.0 | 3.57 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 2.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.10 Other | | 0.06184 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1778960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778960 -306.5356 -306.5356 216.71773 244.33675 31.73775 374.0787 -306.5356 0 1779000 -306.5368 -306.5368 -54.494388 -70.358794 -43.262299 -49.86207 -306.5368 0 1779100 -306.53693 -306.53693 -0.20587276 -0.073782991 -0.2997684 -0.24406687 -306.53693 0 1779200 -306.53693 -306.53693 -0.64434098 -0.61864327 -0.93480038 -0.37957927 -306.53693 0 1779300 -306.53693 -306.53693 -0.48588526 -0.087922002 -0.79162484 -0.57810894 -306.53693 0 1779400 -306.53693 -306.53693 -0.60768592 -0.49240744 -0.54139719 -0.78925312 -306.53693 0 1779500 -306.53693 -306.53693 -0.41966454 -0.34498253 -0.52466238 -0.3893487 -306.53693 0 1779600 -306.53693 -306.53693 -0.21362267 -0.17862313 -0.25940721 -0.20283766 -306.53693 0 1779700 -306.53693 -306.53693 0.00014519024 0.0064776663 -0.018106521 0.012064426 -306.53693 0 1779800 -306.53693 -306.53693 -0.0016684122 0.0029089482 0.0010120344 -0.008926219 -306.53693 0 1779900 -306.53693 -306.53693 8.2814608e-07 1.7997289e-06 1.6537995e-05 -1.5853285e-05 -306.53693 0 1780000 -306.53693 -306.53693 1.260131e-07 1.3078175e-07 2.0867655e-07 3.8581005e-08 -306.53693 0 1780051 -306.53693 -306.53693 1.7267957e-07 1.847309e-07 1.8772426e-07 1.4558356e-07 -306.53693 0 Loop time of 1.40671 on 1 procs for 1091 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 = -306.535600561 -306.53692927 -306.53692927 Force two-norm initial, final = 0.537867 4.28119e-10 Force max component initial, final = 0.442267 2.22067e-10 Final line search alpha, max atom move = 1 2.22067e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2379 | 1.2379 | 1.2379 | 0.0 | 88.00 Neigh | 0.023705 | 0.023705 | 0.023705 | 0.0 | 1.69 Comm | 0.042698 | 0.042698 | 0.042698 | 0.0 | 3.04 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.07 Other | | 0.1012 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1780051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780051 -306.50716 -306.50716 151.22117 133.66062 17.489213 302.51368 -306.50716 0 1780100 -306.50778 -306.50778 -14.402487 -21.289566 19.289196 -41.207091 -306.50778 0 1780200 -306.50786 -306.50786 -9.5879832 -9.8959944 -9.610522 -9.2574331 -306.50786 0 1780300 -306.50787 -306.50787 -0.11063718 -0.20661494 0.087669586 -0.21296619 -306.50787 0 1780400 -306.50787 -306.50787 -0.16193569 -0.25195045 -0.28852296 0.05466633 -306.50787 0 1780500 -306.50787 -306.50787 -0.0610365 -0.064853224 -0.055578165 -0.062678112 -306.50787 0 1780600 -306.50787 -306.50787 -2.9679467e-05 -0.00028862429 -7.461263e-05 0.00027419852 -306.50787 0 1780700 -306.50787 -306.50787 3.7431931e-06 -2.7542494e-05 -1.2807479e-06 4.0052821e-05 -306.50787 0 1780800 -306.50787 -306.50787 -5.6402045e-08 -1.5810625e-07 2.890892e-09 -1.3990778e-08 -306.50787 0 1780900 -306.50787 -306.50787 1.2641274e-09 -1.1832921e-08 9.8102247e-09 5.8150785e-09 -306.50787 0 1781000 -306.50787 -306.50787 3.19321e-09 8.7747826e-10 6.155062e-09 2.5470899e-09 -306.50787 0 1781005 -306.50787 -306.50787 -1.7966929e-09 -8.3320297e-10 -2.9361293e-09 -1.6207463e-09 -306.50787 0 Loop time of 1.19316 on 1 procs for 954 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 = -306.507158929 -306.507873131 -306.507873131 Force two-norm initial, final = 0.395711 7.26393e-12 Force max component initial, final = 0.357769 3.47388e-12 Final line search alpha, max atom move = 1 3.47388e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0159 | 1.0159 | 1.0159 | 0.0 | 85.14 Neigh | 0.034833 | 0.034833 | 0.034833 | 0.0 | 2.92 Comm | 0.026839 | 0.026839 | 0.026839 | 0.0 | 2.25 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.08 Other | | 0.1144 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781005 -306.48727 -306.48727 69.350614 -2.8713498 3.2067926 207.7164 -306.48727 0 1781100 -306.48752 -306.48752 -3.8109501 -2.5181814 -5.9220114 -2.9926575 -306.48752 0 1781200 -306.48753 -306.48753 0.082201581 -0.38555703 0.015296388 0.61686538 -306.48753 0 1781300 -306.48753 -306.48753 0.029136238 0.076680786 0.012338808 -0.0016108789 -306.48753 0 1781400 -306.48753 -306.48753 1.8493616e-05 -0.0004576623 -0.00086940667 0.0013825498 -306.48753 0 1781500 -306.48753 -306.48753 1.6052408e-07 3.0905016e-07 -2.8623701e-08 2.0114577e-07 -306.48753 0 1781533 -306.48753 -306.48753 -3.222989e-09 -3.5632265e-09 -3.9768551e-09 -2.1288854e-09 -306.48753 0 Loop time of 0.583459 on 1 procs for 528 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 = -306.487265223 -306.487527373 -306.487527373 Force two-norm initial, final = 0.247126 1.03228e-11 Force max component initial, final = 0.245715 4.70535e-12 Final line search alpha, max atom move = 1 4.70535e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49799 | 0.49799 | 0.49799 | 0.0 | 85.35 Neigh | 0.027314 | 0.027314 | 0.027314 | 0.0 | 4.68 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 2.53 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.09 Other | | 0.04275 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781533 -306.47576 -306.47576 -25.73972 -153.48998 -10.379737 86.650559 -306.47576 0 1781600 -306.47591 -306.47591 0.89516535 0.87725914 0.92652187 0.88171505 -306.47591 0 1781700 -306.47591 -306.47591 -0.25427197 -0.2510062 -0.25989224 -0.25191747 -306.47591 0 1781800 -306.47591 -306.47591 -0.0008876891 0.00023528983 -0.00091262818 -0.001985729 -306.47591 0 1781900 -306.47591 -306.47591 8.5579769e-05 0.0001313045 5.138418e-05 7.4050623e-05 -306.47591 0 1782000 -306.47591 -306.47591 -1.5509253e-07 -1.4731514e-07 -1.5515416e-07 -1.6280827e-07 -306.47591 0 1782068 -306.47591 -306.47591 6.0042377e-11 -1.1996149e-09 1.2879789e-09 9.1763045e-11 -306.47591 0 Loop time of 0.564997 on 1 procs for 535 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 = -306.475756556 -306.47591352 -306.47591352 Force two-norm initial, final = 0.212984 6.92757e-12 Force max component initial, final = 0.181591 1.52368e-12 Final line search alpha, max atom move = 1 1.52368e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4805 | 0.4805 | 0.4805 | 0.0 | 85.04 Neigh | 0.0069287 | 0.0069287 | 0.0069287 | 0.0 | 1.23 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 5.94 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04343 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1782068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782068 -306.47217 -306.47217 -118.26085 -288.04564 -22.890729 -43.846187 -306.47217 0 1782100 -306.47268 -306.47268 0.065607112 1.5421447 1.0026696 -2.347993 -306.47268 0 1782200 -306.4727 -306.4727 -1.429264 -0.30226128 -3.16494 -0.8205907 -306.4727 0 1782300 -306.4727 -306.4727 0.35306543 0.44742091 -0.0089964704 0.62077184 -306.4727 0 1782400 -306.4727 -306.4727 0.49171858 0.37225269 0.66889492 0.43400813 -306.4727 0 1782500 -306.4727 -306.4727 0.16357621 0.16576634 0.18719684 0.13776544 -306.4727 0 1782600 -306.4727 -306.4727 0.0020764987 0.050611277 -0.034657334 -0.0097244463 -306.4727 0 1782700 -306.4727 -306.4727 0.00038897662 0.0040431905 -0.00085050832 -0.0020257523 -306.4727 0 1782800 -306.4727 -306.4727 0.00054403949 0.00022104697 0.00070901419 0.0007020573 -306.4727 0 1782881 -306.4727 -306.4727 -1.0759346e-06 1.3570602e-06 1.6488541e-06 -6.233718e-06 -306.4727 0 Loop time of 0.836531 on 1 procs for 813 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 = -306.472168815 -306.47270133 -306.47270133 Force two-norm initial, final = 0.353946 3.67732e-08 Force max component initial, final = 0.340768 8.30271e-09 Final line search alpha, max atom move = 1 8.30271e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71548 | 0.71548 | 0.71548 | 0.0 | 85.53 Neigh | 0.0086567 | 0.0086567 | 0.0086567 | 0.0 | 1.03 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 2.36 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.09 Other | | 0.09174 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1782881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782881 -306.47632 -306.47632 -190.8592 -374.99647 -34.227193 -163.35393 -306.47632 0 1782900 -306.4774 -306.4774 48.724211 100.87425 9.3058207 35.992564 -306.4774 0 1783000 -306.4776 -306.4776 2.4210415 2.0381937 2.4460522 2.7788786 -306.4776 0 1783100 -306.4776 -306.4776 -0.13787072 -0.26974079 0.068349964 -0.21222133 -306.4776 0 1783200 -306.4776 -306.4776 -0.0067550387 -0.0226438 -0.0017374516 0.0041161356 -306.4776 0 1783300 -306.4776 -306.4776 -0.00037735479 0.00054064961 -0.00056928597 -0.001103428 -306.4776 0 1783400 -306.4776 -306.4776 -2.9059877e-06 3.1802983e-05 -2.9846555e-05 -1.0674392e-05 -306.4776 0 1783500 -306.4776 -306.4776 -3.474257e-07 -3.0383976e-06 6.2342089e-06 -4.2380884e-06 -306.4776 0 1783600 -306.4776 -306.4776 -2.2894963e-09 7.1637023e-08 -2.5185402e-08 -5.332011e-08 -306.4776 0 1783654 -306.4776 -306.4776 3.449628e-08 2.4719157e-08 1.7748002e-09 7.6994884e-08 -306.4776 0 Loop time of 0.675214 on 1 procs for 773 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 = -306.476318156 -306.477603284 -306.477603284 Force two-norm initial, final = 0.496707 9.61245e-11 Force max component initial, final = 0.443542 9.10533e-11 Final line search alpha, max atom move = 1 9.10533e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58211 | 0.58211 | 0.58211 | 0.0 | 86.21 Neigh | 0.018014 | 0.018014 | 0.018014 | 0.0 | 2.67 Comm | 0.018715 | 0.018715 | 0.018715 | 0.0 | 2.77 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.05553 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1783654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783654 -306.48786 -306.48786 -231.93636 -395.64308 -44.375812 -255.7902 -306.48786 0 1783700 -306.48974 -306.48974 -8.0871464 0.54260823 -21.021431 -3.7826163 -306.48974 0 1783800 -306.48991 -306.48991 -0.036644259 -0.01061544 -0.72445888 0.62514154 -306.48991 0 1783900 -306.48991 -306.48991 -0.4763775 -0.71092249 0.30709659 -1.0253066 -306.48991 0 1784000 -306.48991 -306.48991 -0.38355539 -0.55634126 -0.21748784 -0.37683708 -306.48991 0 1784100 -306.48991 -306.48991 -0.25089114 -0.26651135 -0.23792622 -0.24823585 -306.48991 0 1784200 -306.48991 -306.48991 0.00091556414 -0.0019609772 0.0022287618 0.0024789078 -306.48991 0 1784300 -306.48991 -306.48991 0.00013459314 0.00031928547 -2.6631034e-06 8.7157043e-05 -306.48991 0 1784400 -306.48991 -306.48991 1.7384372e-07 7.6376226e-07 2.519881e-06 -2.7621121e-06 -306.48991 0 1784465 -306.48991 -306.48991 2.2729226e-08 6.4697928e-08 -2.0013086e-09 5.4910578e-09 -306.48991 0 Loop time of 0.796589 on 1 procs for 811 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 = -306.487861604 -306.489911086 -306.489911086 Force two-norm initial, final = 0.572979 8.44426e-11 Force max component initial, final = 0.467794 7.64914e-11 Final line search alpha, max atom move = 1 7.64914e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69161 | 0.69161 | 0.69161 | 0.0 | 86.82 Neigh | 0.020359 | 0.020359 | 0.020359 | 0.0 | 2.56 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 3.25 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.10 Other | | 0.05784 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1784465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784465 -306.50509 -306.50509 -231.39621 -341.85309 -52.883693 -299.45185 -306.50509 0 1784500 -306.50709 -306.50709 4.8746405 -57.631512 9.1358441 63.11959 -306.50709 0 1784600 -306.50734 -306.50734 0.22992648 -0.032124666 3.3391443 -2.6172402 -306.50734 0 1784700 -306.50737 -306.50737 0.38412595 -0.085656971 0.50870832 0.7293265 -306.50737 0 1784800 -306.50737 -306.50737 0.8853939 1.0678148 0.97262136 0.61574558 -306.50737 0 1784900 -306.50737 -306.50737 -0.13846624 -0.13955043 -0.13273269 -0.1431156 -306.50737 0 1785000 -306.50737 -306.50737 -0.040294718 0.036251307 -0.096680475 -0.060454985 -306.50737 0 1785100 -306.50737 -306.50737 -0.037599204 -0.085704071 -0.006865472 -0.020228068 -306.50737 0 1785200 -306.50737 -306.50737 0.023067292 0.10057557 -0.056733285 0.025359592 -306.50737 0 1785300 -306.50737 -306.50737 0.0032336299 0.00091652054 0.0046271091 0.0041572601 -306.50737 0 1785400 -306.50737 -306.50737 6.4673176e-05 6.8375599e-05 4.4326634e-05 8.1317294e-05 -306.50737 0 1785500 -306.50737 -306.50737 6.9791845e-08 5.453165e-09 1.0448398e-07 9.9438386e-08 -306.50737 0 1785600 -306.50737 -306.50737 2.2814136e-07 1.7431746e-07 2.579891e-07 2.5211754e-07 -306.50737 0 1785646 -306.50737 -306.50737 -4.145701e-09 -4.8806359e-09 -4.1326673e-09 -3.4237996e-09 -306.50737 0 Loop time of 1.47479 on 1 procs for 1181 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 = -306.505091471 -306.507374961 -306.507374961 Force two-norm initial, final = 0.555178 9.43652e-12 Force max component initial, final = 0.404007 5.76688e-12 Final line search alpha, max atom move = 1 5.76688e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 84.54 Neigh | 0.054404 | 0.054404 | 0.054404 | 0.0 | 3.69 Comm | 0.032265 | 0.032265 | 0.032265 | 0.0 | 2.19 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.08 Other | | 0.14 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1785646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785646 -306.52361 -306.52361 -183.34558 -220.76666 -57.895089 -271.37498 -306.52361 0 1785700 -306.52513 -306.52513 1.1539424 -7.2221499 0.028414471 10.655563 -306.52513 0 1785800 -306.52526 -306.52526 7.7953109 6.4806266 10.269903 6.6354034 -306.52526 0 1785900 -306.52527 -306.52527 0.023016066 -0.019639727 -0.079650715 0.16833864 -306.52527 0 1786000 -306.52527 -306.52527 -0.044339067 -0.048353383 -0.046610731 -0.038053087 -306.52527 0 1786100 -306.52527 -306.52527 -0.021587384 -0.0061832589 0.041127161 -0.099706056 -306.52527 0 1786200 -306.52527 -306.52527 -0.089117643 -0.12783216 -0.072521983 -0.066998789 -306.52527 0 1786300 -306.52527 -306.52527 -0.0075330561 -0.00022152014 0.017587155 -0.039964803 -306.52527 0 1786400 -306.52527 -306.52527 -0.0090343169 -0.009279006 -0.0082345621 -0.0095893827 -306.52527 0 1786500 -306.52527 -306.52527 -0.00046486228 -0.00053132193 -0.0002848186 -0.00057844631 -306.52527 0 1786600 -306.52527 -306.52527 -1.5383356e-06 2.333702e-06 2.4954935e-06 -9.4442025e-06 -306.52527 0 1786700 -306.52527 -306.52527 -4.8619154e-08 -4.3040854e-09 -1.1126077e-08 -1.304273e-07 -306.52527 0 1786800 -306.52527 -306.52527 -1.4341715e-08 -3.4819338e-08 9.6619577e-08 -1.0482538e-07 -306.52527 0 1786900 -306.52527 -306.52527 3.043756e-09 3.2924222e-09 2.2271449e-09 3.611701e-09 -306.52527 0 1786951 -306.52527 -306.52527 -1.3169331e-09 -2.072106e-09 3.3011658e-10 -2.2088098e-09 -306.52527 0 Loop time of 1.54646 on 1 procs for 1305 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 = -306.523613584 -306.525265194 -306.525265194 Force two-norm initial, final = 0.432177 7.81555e-12 Force max component initial, final = 0.32056 2.60935e-12 Final line search alpha, max atom move = 1 2.60935e-12 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 85.11 Neigh | 0.052524 | 0.052524 | 0.052524 | 0.0 | 3.40 Comm | 0.051668 | 0.051668 | 0.051668 | 0.0 | 3.34 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.09 Other | | 0.1244 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1786951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786951 -306.53637 -306.53637 -94.091882 -65.774151 -55.507122 -160.99437 -306.53637 0 1787000 -306.53688 -306.53688 3.7265803 -11.197191 11.015098 11.361834 -306.53688 0 1787100 -306.53693 -306.53693 -6.1732159 -6.1924373 -6.5457337 -5.7814766 -306.53693 0 1787200 -306.53693 -306.53693 0.1898454 0.14747891 0.16929979 0.2527575 -306.53693 0 1787300 -306.53693 -306.53693 -0.0011395836 -0.0011568601 -0.0011976111 -0.0010642796 -306.53693 0 1787400 -306.53693 -306.53693 -5.3255226e-06 -5.5121897e-06 -5.3284406e-06 -5.1359374e-06 -306.53693 0 1787500 -306.53693 -306.53693 5.0996026e-09 -2.5552632e-08 6.4700101e-10 4.0204439e-08 -306.53693 0 1787581 -306.53693 -306.53693 1.2777919e-09 2.3300036e-09 7.8710369e-11 1.4246618e-09 -306.53693 0 Loop time of 0.639574 on 1 procs for 630 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.536367212 -306.536930592 -306.536930592 Force two-norm initial, final = 0.224534 5.99171e-12 Force max component initial, final = 0.190099 2.75058e-12 Final line search alpha, max atom move = 1 2.75058e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54915 | 0.54915 | 0.54915 | 0.0 | 85.86 Neigh | 0.017598 | 0.017598 | 0.017598 | 0.0 | 2.75 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.78 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.10 Other | | 0.05428 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787581 -306.5359 -306.5359 10.224714 53.589693 -39.060317 16.144766 -306.5359 0 1787600 -306.53594 -306.53594 -13.796747 -12.188482 -13.983609 -15.218151 -306.53594 0 1787700 -306.53596 -306.53596 -1.3427543 -3.1355016 -3.2646468 2.3718856 -306.53596 0 1787800 -306.53597 -306.53597 -0.10395951 -0.10198115 -0.069594168 -0.14030321 -306.53597 0 1787900 -306.53597 -306.53597 -0.24074828 -0.27783719 -0.25811223 -0.18629543 -306.53597 0 1787960 -306.53597 -306.53597 0.00020581856 -0.010866506 0.043799068 -0.032315107 -306.53597 0 Loop time of 0.367736 on 1 procs for 379 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.53589968 -306.53596716 -306.53596716 Force two-norm initial, final = 0.0833867 6.57927e-05 Force max component initial, final = 0.0632644 5.17113e-05 Final line search alpha, max atom move = 1 5.17113e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31777 | 0.31777 | 0.31777 | 0.0 | 86.41 Neigh | 0.006068 | 0.006068 | 0.006068 | 0.0 | 1.65 Comm | 0.010402 | 0.010402 | 0.010402 | 0.0 | 2.83 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.11 Other | | 0.033 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1787960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787960 -306.51779 -306.51779 115.27008 118.60629 -1.7262377 228.93018 -306.51779 0 1788000 -306.51868 -306.51868 -33.52412 -37.369525 -36.288079 -26.914755 -306.51868 0 1788100 -306.51884 -306.51884 1.5512575 1.6458335 2.6185349 0.3894041 -306.51884 0 1788200 -306.51884 -306.51884 1.6268022 1.1605718 1.07389 2.6459447 -306.51884 0 1788300 -306.51884 -306.51884 1.2277399 1.7206244 0.36942885 1.5931664 -306.51884 0 1788400 -306.51884 -306.51884 0.012251506 0.38271747 -0.079863083 -0.26609987 -306.51884 0 1788500 -306.51884 -306.51884 -0.0028118362 0.031538892 -0.085440674 0.045466274 -306.51884 0 1788600 -306.51884 -306.51884 0.0040783312 0.0044372971 0.0047504251 0.0030472713 -306.51884 0 1788700 -306.51884 -306.51884 9.9411425e-06 1.6509182e-05 7.7594201e-05 -6.4279956e-05 -306.51884 0 1788800 -306.51884 -306.51884 2.2216343e-09 1.3747751e-09 -1.1461498e-09 6.4362775e-09 -306.51884 0 1788878 -306.51884 -306.51884 2.4768329e-08 2.050837e-08 3.1323714e-08 2.2472902e-08 -306.51884 0 Loop time of 0.941097 on 1 procs for 918 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 = -306.51778713 -306.518842437 -306.518842437 Force two-norm initial, final = 0.317051 5.43165e-11 Force max component initial, final = 0.270265 3.69943e-11 Final line search alpha, max atom move = 1 3.69943e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81209 | 0.81209 | 0.81209 | 0.0 | 86.29 Neigh | 0.031493 | 0.031493 | 0.031493 | 0.0 | 3.35 Comm | 0.024195 | 0.024195 | 0.024195 | 0.0 | 2.57 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.09 Other | | 0.07228 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1788878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788878 -306.48394 -306.48394 215.02327 159.14841 51.957488 433.96391 -306.48394 0 1788900 -306.48681 -306.48681 -10.820853 15.797196 -20.019159 -28.240596 -306.48681 0 1789000 -306.48753 -306.48753 -8.074688 -10.244429 -3.3216064 -10.658028 -306.48753 0 1789100 -306.48758 -306.48758 0.41538825 -0.026641021 0.41804528 0.85476048 -306.48758 0 1789200 -306.48758 -306.48758 0.81511899 1.2972729 0.86119984 0.28688428 -306.48758 0 1789300 -306.48758 -306.48758 0.02363704 0.02201648 0.029543871 0.019350768 -306.48758 0 1789400 -306.48758 -306.48758 4.5060821e-06 2.4725009e-06 3.2678348e-05 -2.1632603e-05 -306.48758 0 1789463 -306.48758 -306.48758 -1.4245122e-05 4.0169768e-05 -5.3475858e-05 -2.9429275e-05 -306.48758 0 Loop time of 0.773459 on 1 procs for 585 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 = -306.483942946 -306.48758274 -306.48758274 Force two-norm initial, final = 0.574054 8.83102e-08 Force max component initial, final = 0.512452 6.31875e-08 Final line search alpha, max atom move = 1 6.31875e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62803 | 0.62803 | 0.62803 | 0.0 | 81.20 Neigh | 0.043721 | 0.043721 | 0.043721 | 0.0 | 5.65 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 2.41 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.08 Other | | 0.08236 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1789463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789463 -306.44252 -306.44252 286.45924 176.99812 105.46433 576.91527 -306.44252 0 1789500 -306.44826 -306.44826 161.0575 231.59269 82.223155 169.35665 -306.44826 0 1789600 -306.44912 -306.44912 -32.757228 -67.27945 -12.447138 -18.545096 -306.44912 0 1789700 -306.44914 -306.44914 -8.8517577 -17.32128 -5.9604179 -3.2735749 -306.44914 0 1789800 -306.44914 -306.44914 0.090842219 -0.22284491 -0.202255 0.69762656 -306.44914 0 1789900 -306.44914 -306.44914 -0.0071056593 0.011405513 -0.029487991 -0.0032344998 -306.44914 0 1790000 -306.44914 -306.44914 0.0059158034 0.0048298527 0.0061729729 0.0067445845 -306.44914 0 1790100 -306.44914 -306.44914 -1.4772088e-05 9.9435494e-06 -1.8198036e-05 -3.6061778e-05 -306.44914 0 1790110 -306.44914 -306.44914 2.0600303e-06 5.0372049e-05 -5.0615298e-05 6.423339e-06 -306.44914 0 Loop time of 0.817636 on 1 procs for 647 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 = -306.442519996 -306.449144396 -306.449144396 Force two-norm initial, final = 0.759158 1.0163e-07 Force max component initial, final = 0.681593 5.98436e-08 Final line search alpha, max atom move = 1 5.98436e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69402 | 0.69402 | 0.69402 | 0.0 | 84.88 Neigh | 0.046706 | 0.046706 | 0.046706 | 0.0 | 5.71 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 2.51 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.08 Other | | 0.05556 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 103 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 : 1790110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790110 -306.40296 -306.40296 315.23554 175.70851 144.91835 625.07978 -306.40296 0 1790200 -306.41102 -306.41102 -8.563264 15.393055 -31.304085 -9.7787615 -306.41102 0 1790300 -306.41121 -306.41121 -2.6144812 -7.6017294 0.67998381 -0.92169785 -306.41121 0 1790400 -306.41123 -306.41123 1.5321301 1.3007688 2.032012 1.2636096 -306.41123 0 1790500 -306.41123 -306.41123 0.097427706 0.056764524 0.045053759 0.19046484 -306.41123 0 1790600 -306.41123 -306.41123 0.24129851 0.27052065 0.2795296 0.17384529 -306.41123 0 1790700 -306.41123 -306.41123 0.085597662 0.053539079 0.27522445 -0.071970541 -306.41123 0 1790800 -306.41123 -306.41123 -0.047403527 -0.048815432 -0.041267523 -0.052127625 -306.41123 0 1790900 -306.41123 -306.41123 -0.00048641197 -0.0071620661 -0.00090026249 0.0066030927 -306.41123 0 1791000 -306.41123 -306.41123 9.3910148e-06 -2.4931931e-05 6.6792472e-05 -1.3687496e-05 -306.41123 0 1791100 -306.41123 -306.41123 -7.7213296e-06 -7.430376e-06 -8.8642777e-06 -6.869335e-06 -306.41123 0 1791146 -306.41123 -306.41123 5.0705237e-06 4.9555004e-06 5.2633816e-06 4.9926891e-06 -306.41123 0 Loop time of 1.26227 on 1 procs for 1036 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 = -306.402962118 -306.411227065 -306.411227065 Force two-norm initial, final = 0.829685 1.11532e-08 Force max component initial, final = 0.738986 6.22695e-09 Final line search alpha, max atom move = 1 6.22695e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0476 | 1.0476 | 1.0476 | 0.0 | 82.99 Neigh | 0.045405 | 0.045405 | 0.045405 | 0.0 | 3.60 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 2.48 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.09 Other | | 0.1367 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791146 -306.37052 -306.37052 304.57203 160.21715 164.5188 588.98015 -306.37052 0 1791200 -306.37794 -306.37794 -13.790521 -33.785214 1.0134496 -8.5997987 -306.37794 0 1791300 -306.37854 -306.37854 -0.55350033 -1.3816434 -0.030399819 -0.24845773 -306.37854 0 1791400 -306.37855 -306.37855 1.1593479 0.90618932 1.8669103 0.70494394 -306.37855 0 1791500 -306.37856 -306.37856 -0.88153883 0.49973833 0.091453263 -3.2358081 -306.37856 0 1791600 -306.37856 -306.37856 -0.14045795 -0.083066869 -0.11945995 -0.21884703 -306.37856 0 1791700 -306.37856 -306.37856 -0.095320446 -0.11418325 -0.078868593 -0.092909491 -306.37856 0 1791800 -306.37856 -306.37856 -0.059895221 -0.034464853 -0.093502619 -0.051718191 -306.37856 0 1791900 -306.37856 -306.37856 -6.2410717e-05 -0.0015955955 -0.00020234851 0.0016107119 -306.37856 0 1792000 -306.37856 -306.37856 -2.0183934e-05 0.00022325131 8.5395514e-05 -0.00036919862 -306.37856 0 1792100 -306.37856 -306.37856 -8.928455e-08 1.0300827e-07 2.7014588e-07 -6.410078e-07 -306.37856 0 1792200 -306.37856 -306.37856 2.6143646e-08 -1.453827e-07 -2.0384125e-07 4.2765489e-07 -306.37856 0 1792300 -306.37856 -306.37856 3.2159065e-08 2.5213104e-08 3.4566069e-08 3.6698022e-08 -306.37856 0 1792329 -306.37856 -306.37856 1.0742068e-08 8.4974288e-09 1.6433463e-08 7.2953117e-09 -306.37856 0 Loop time of 1.53684 on 1 procs for 1183 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 = -306.37051983 -306.378556364 -306.378556364 Force two-norm initial, final = 0.796011 2.58791e-11 Force max component initial, final = 0.696805 1.94534e-11 Final line search alpha, max atom move = 1 1.94534e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2857 | 1.2857 | 1.2857 | 0.0 | 83.66 Neigh | 0.081542 | 0.081542 | 0.081542 | 0.0 | 5.31 Comm | 0.034446 | 0.034446 | 0.034446 | 0.0 | 2.24 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.08 Other | | 0.1337 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 123 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792329 -306.34576 -306.34576 270.52722 135.89515 165.45098 510.23552 -306.34576 0 1792400 -306.35239 -306.35239 4.2133182 7.693738 0.62474252 4.321474 -306.35239 0 1792500 -306.35254 -306.35254 -0.57520981 -0.6553008 -0.62662856 -0.44370006 -306.35254 0 1792600 -306.35254 -306.35254 0.64618018 0.67398464 0.023966206 1.2405897 -306.35254 0 1792700 -306.35254 -306.35254 -0.1779893 0.65884289 -0.44711511 -0.74569568 -306.35254 0 1792800 -306.35254 -306.35254 0.0067566313 0.010177824 0.0095196965 0.00057237367 -306.35254 0 1792900 -306.35254 -306.35254 -0.0072450279 9.1445678e-05 -0.012281365 -0.0095451642 -306.35254 0 1793000 -306.35254 -306.35254 0.00026115826 0.00038855752 0.00014655353 0.00024836374 -306.35254 0 1793100 -306.35254 -306.35254 9.5386966e-06 1.0680497e-05 1.8828779e-05 -8.9318647e-07 -306.35254 0 1793200 -306.35254 -306.35254 5.5913117e-08 8.5324744e-08 4.2725624e-08 3.9688982e-08 -306.35254 0 1793254 -306.35254 -306.35254 6.1884901e-09 6.2912262e-10 1.6564199e-08 1.3721487e-09 -306.35254 0 Loop time of 1.09168 on 1 procs for 925 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 = -306.345761986 -306.352537576 -306.352537576 Force two-norm initial, final = 0.705845 2.09136e-11 Force max component initial, final = 0.604042 1.96182e-11 Final line search alpha, max atom move = 1 1.96182e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92955 | 0.92955 | 0.92955 | 0.0 | 85.15 Neigh | 0.032221 | 0.032221 | 0.032221 | 0.0 | 2.95 Comm | 0.024939 | 0.024939 | 0.024939 | 0.0 | 2.28 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.08 Other | | 0.1039 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1793254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793254 -306.32747 -306.32747 230.0901 109.32956 151.81827 429.12246 -306.32747 0 1793300 -306.33253 -306.33253 10.715861 69.555636 -49.840553 12.432501 -306.33253 0 1793400 -306.3328 -306.3328 -3.5931858 4.2080424 -7.5160503 -7.4715496 -306.3328 0 1793500 -306.33282 -306.33282 0.3899263 -2.5267098 -3.0821629 6.7786516 -306.33282 0 1793600 -306.33282 -306.33282 0.1527092 0.18534678 0.013367253 0.25941355 -306.33282 0 1793700 -306.33282 -306.33282 -0.0047817351 -0.0061439493 0.0044002715 -0.012601527 -306.33282 0 1793800 -306.33282 -306.33282 -0.00030651607 0.0008441311 -0.0017558612 -7.8180549e-06 -306.33282 0 1793900 -306.33282 -306.33282 -0.00010509338 -0.00017432618 -6.6292919e-05 -7.4661033e-05 -306.33282 0 1794000 -306.33282 -306.33282 3.2207432e-08 3.3404657e-07 -5.1885331e-07 2.8142904e-07 -306.33282 0 1794100 -306.33282 -306.33282 -3.4718319e-08 -3.1467428e-08 -2.5536714e-08 -4.7150813e-08 -306.33282 0 1794104 -306.33282 -306.33282 -6.0461327e-09 -8.24551e-09 -8.3866846e-09 -1.5062036e-09 -306.33282 0 Loop time of 1.03561 on 1 procs for 850 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 = -306.327467898 -306.332820589 -306.332820589 Force two-norm initial, final = 0.60568 1.61524e-11 Force max component initial, final = 0.5083 9.93746e-12 Final line search alpha, max atom move = 1 9.93746e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8731 | 0.8731 | 0.8731 | 0.0 | 84.31 Neigh | 0.032279 | 0.032279 | 0.032279 | 0.0 | 3.12 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 2.35 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.08 Other | | 0.1049 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 71 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 : 1794104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794104 -306.3144 -306.3144 199.03482 98.385297 127.8026 370.91657 -306.3144 0 1794200 -306.31852 -306.31852 -27.038372 -52.65906 -12.345114 -16.110942 -306.31852 0 1794300 -306.31856 -306.31856 -0.12047968 -0.11248016 -0.13591158 -0.11304731 -306.31856 0 1794400 -306.31856 -306.31856 -0.04075888 -0.01559726 -0.065128577 -0.041550804 -306.31856 0 1794500 -306.31856 -306.31856 0.0067926853 0.0034675552 0.0045757817 0.012334719 -306.31856 0 1794600 -306.31856 -306.31856 5.7652302e-05 5.4222567e-05 0.00020210315 -8.3368811e-05 -306.31856 0 1794685 -306.31856 -306.31856 -0.0001405266 -0.00054924673 -0.00013695221 0.00026461914 -306.31856 0 Loop time of 0.682078 on 1 procs for 581 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 = -306.314397624 -306.318563299 -306.318563299 Force two-norm initial, final = 0.527711 7.42662e-07 Force max component initial, final = 0.439558 6.51169e-07 Final line search alpha, max atom move = 1 6.51169e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53616 | 0.53616 | 0.53616 | 0.0 | 78.61 Neigh | 0.027524 | 0.027524 | 0.027524 | 0.0 | 4.04 Comm | 0.01714 | 0.01714 | 0.01714 | 0.0 | 2.51 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.08 Other | | 0.1006 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1794685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794685 -306.3055 -306.3055 185.45128 115.80438 97.100686 343.44878 -306.3055 0 1794700 -306.30839 -306.30839 -60.166878 -7.3772407 -124.82435 -48.299047 -306.30839 0 1794800 -306.30873 -306.30873 -1.7595488 -3.4866766 -1.5964478 -0.19552192 -306.30873 0 1794900 -306.30879 -306.30879 -0.12853725 0.47774078 0.123835 -0.98718754 -306.30879 0 1795000 -306.30879 -306.30879 -0.16665249 -0.085371532 -0.16728788 -0.24729805 -306.30879 0 1795043 -306.30879 -306.30879 -0.035142013 -0.0036274524 -0.067648489 -0.034150096 -306.30879 0 Loop time of 0.55731 on 1 procs for 358 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 = -306.30549761 -306.308787453 -306.308787453 Force two-norm initial, final = 0.486579 9.03278e-05 Force max component initial, final = 0.407168 8.02239e-05 Final line search alpha, max atom move = 1 8.02239e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4277 | 0.4277 | 0.4277 | 0.0 | 76.74 Neigh | 0.045806 | 0.045806 | 0.045806 | 0.0 | 8.22 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 4.92 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.07 Other | | 0.05594 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1795043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795043 -306.29995 -306.29995 177.66692 137.79312 62.723863 332.48379 -306.29995 0 1795100 -306.30245 -306.30245 -28.559024 -33.473253 -46.414221 -5.7895974 -306.30245 0 1795200 -306.30252 -306.30252 0.40056762 -0.39673495 1.5071901 0.091247677 -306.30252 0 1795300 -306.30253 -306.30253 0.30737793 0.36887929 0.07127499 0.48197953 -306.30253 0 1795400 -306.30253 -306.30253 -0.1780553 0.11877755 -0.0033959208 -0.64954752 -306.30253 0 1795500 -306.30253 -306.30253 0.00016133304 -0.00015108862 -0.001101534 0.0017366217 -306.30253 0 1795600 -306.30253 -306.30253 0.00015877455 0.00010823863 0.00015538982 0.0002126952 -306.30253 0 1795700 -306.30253 -306.30253 2.6795402e-07 2.7355958e-07 1.9985883e-07 3.3044364e-07 -306.30253 0 1795764 -306.30253 -306.30253 2.6218688e-07 3.3270654e-07 2.4469315e-07 2.0916094e-07 -306.30253 0 Loop time of 0.783607 on 1 procs for 721 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 = -306.299945085 -306.302526831 -306.302526831 Force two-norm initial, final = 0.466181 5.70062e-10 Force max component initial, final = 0.394311 3.9468e-10 Final line search alpha, max atom move = 1 3.9468e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6646 | 0.6646 | 0.6646 | 0.0 | 84.81 Neigh | 0.040048 | 0.040048 | 0.040048 | 0.0 | 5.11 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 2.62 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.09 Other | | 0.05759 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1795764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795764 -306.29686 -306.29686 156.21303 137.6946 26.895239 304.04925 -306.29686 0 1795800 -306.2986 -306.2986 7.4666473 9.3638868 6.6136433 6.4224118 -306.2986 0 1795900 -306.29871 -306.29871 -0.41761662 -0.53650408 0.21281859 -0.92916439 -306.29871 0 1796000 -306.29871 -306.29871 -0.10209843 -0.019351856 -0.31668644 0.029743008 -306.29871 0 1796100 -306.29871 -306.29871 -0.26077111 -0.22807869 -0.30922512 -0.24500953 -306.29871 0 1796200 -306.29871 -306.29871 -0.018297852 -0.054428367 0.0072026369 -0.0076678249 -306.29871 0 1796300 -306.29871 -306.29871 -0.00098973612 -0.0024866236 -5.5641856e-05 -0.00042694294 -306.29871 0 1796400 -306.29871 -306.29871 -4.535803e-05 0.00035257161 -5.7646845e-05 -0.00043099885 -306.29871 0 1796500 -306.29871 -306.29871 -7.8986297e-07 -1.5106744e-06 -9.9104636e-09 -8.4900403e-07 -306.29871 0 1796600 -306.29871 -306.29871 -4.5586735e-08 3.3277112e-08 -1.1665304e-07 -5.338428e-08 -306.29871 0 1796700 -306.29871 -306.29871 3.0554536e-10 -3.2627427e-09 4.2399674e-09 -6.0588672e-11 -306.29871 0 1796748 -306.29871 -306.29871 1.5338937e-09 1.2117676e-09 1.4969296e-09 1.8929838e-09 -306.29871 0 Loop time of 1.07015 on 1 procs for 984 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 = -306.296855809 -306.298707674 -306.298707674 Force two-norm initial, final = 0.422489 4.37501e-12 Force max component initial, final = 0.360711 2.24584e-12 Final line search alpha, max atom move = 1 2.24584e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90833 | 0.90833 | 0.90833 | 0.0 | 84.88 Neigh | 0.034315 | 0.034315 | 0.034315 | 0.0 | 3.21 Comm | 0.027623 | 0.027623 | 0.027623 | 0.0 | 2.58 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.10 Other | | 0.09861 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 75 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 : 1796748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796748 -306.29477 -306.29477 116.36202 109.7888 -6.6257166 245.92297 -306.29477 0 1796800 -306.29587 -306.29587 -17.049456 -19.187555 -22.625636 -9.3351777 -306.29587 0 1796900 -306.29591 -306.29591 -4.9157255 -8.4188654 0.69420715 -7.0225183 -306.29591 0 1797000 -306.29591 -306.29591 -0.030910665 0.72547903 -0.80435598 -0.013855046 -306.29591 0 1797100 -306.29591 -306.29591 -0.00074471675 -0.0043583429 -0.0015643844 0.0036885771 -306.29591 0 1797200 -306.29591 -306.29591 1.8175685e-05 1.5446947e-06 3.6140451e-05 1.6841909e-05 -306.29591 0 1797300 -306.29591 -306.29591 -3.1077909e-08 3.8616449e-07 -9.6411449e-07 4.8471627e-07 -306.29591 0 1797400 -306.29591 -306.29591 9.7293987e-09 6.4405057e-09 6.8849085e-09 1.5862782e-08 -306.29591 0 1797471 -306.29591 -306.29591 1.0317088e-09 -7.6494177e-12 2.2373597e-09 8.6541601e-10 -306.29591 0 Loop time of 1.0522 on 1 procs for 723 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.294769705 -306.295910986 -306.295910986 Force two-norm initial, final = 0.339171 3.33533e-12 Force max component initial, final = 0.291838 2.65587e-12 Final line search alpha, max atom move = 1 2.65587e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88838 | 0.88838 | 0.88838 | 0.0 | 84.43 Neigh | 0.055042 | 0.055042 | 0.055042 | 0.0 | 5.23 Comm | 0.019683 | 0.019683 | 0.019683 | 0.0 | 1.87 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.07 Other | | 0.08827 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 1797471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797471 -306.29243 -306.29243 75.713589 74.623763 -31.273116 183.79012 -306.29243 0 1797500 -306.29299 -306.29299 -6.1595421 -23.842493 11.982428 -6.6185616 -306.29299 0 1797600 -306.29304 -306.29304 -1.7981056 -1.3529702 -1.8477238 -2.1936228 -306.29304 0 1797700 -306.29304 -306.29304 -5.2334351e-05 -0.083032926 0.03308688 0.049789042 -306.29304 0 1797800 -306.29304 -306.29304 0.018536086 0.016803373 0.020578706 0.018226179 -306.29304 0 1797846 -306.29304 -306.29304 -0.00054532628 -0.00058370044 -0.00055096667 -0.00050131175 -306.29304 0 Loop time of 0.349254 on 1 procs for 375 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.292425798 -306.293044271 -306.293044271 Force two-norm initial, final = 0.252636 1.3259e-06 Force max component initial, final = 0.218151 6.92874e-07 Final line search alpha, max atom move = 1 6.92874e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29476 | 0.29476 | 0.29476 | 0.0 | 84.40 Neigh | 0.014464 | 0.014464 | 0.014464 | 0.0 | 4.14 Comm | 0.010003 | 0.010003 | 0.010003 | 0.0 | 2.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.10 Other | | 0.02961 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 34 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 : 1797846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797846 -306.28973 -306.28973 44.419304 49.265078 -43.679702 127.67253 -306.28973 0 1797900 -306.29 -306.29 4.6903675 -0.98292558 14.679276 0.3747517 -306.29 0 1798000 -306.29001 -306.29001 0.44742825 0.93606076 1.1692039 -0.76297986 -306.29001 0 1798100 -306.29001 -306.29001 0.16737993 0.26641437 0.23629531 -0.00056987279 -306.29001 0 1798200 -306.29001 -306.29001 -0.055571307 -0.026785913 -0.054348175 -0.085579832 -306.29001 0 1798300 -306.29001 -306.29001 0.02181638 0.023479747 0.017479843 0.02448955 -306.29001 0 1798400 -306.29001 -306.29001 -3.0615609e-05 -2.5696407e-05 -3.304462e-05 -3.3105799e-05 -306.29001 0 1798500 -306.29001 -306.29001 6.9784139e-07 6.4646443e-07 1.0598228e-06 3.8723697e-07 -306.29001 0 1798600 -306.29001 -306.29001 -5.8841974e-09 -3.9671204e-08 5.3299463e-09 1.6688666e-08 -306.29001 0 1798700 -306.29001 -306.29001 -6.5010908e-09 -8.9060339e-09 -4.5413931e-09 -6.0558454e-09 -306.29001 0 1798756 -306.29001 -306.29001 -8.5565503e-10 -9.8485572e-10 -5.3952656e-10 -1.0425828e-09 -306.29001 0 Loop time of 0.892785 on 1 procs for 910 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 = -306.289726697 -306.290012328 -306.290012328 Force two-norm initial, final = 0.179638 2.39663e-12 Force max component initial, final = 0.151564 1.23765e-12 Final line search alpha, max atom move = 1 1.23765e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76125 | 0.76125 | 0.76125 | 0.0 | 85.27 Neigh | 0.016653 | 0.016653 | 0.016653 | 0.0 | 1.87 Comm | 0.0398 | 0.0398 | 0.0398 | 0.0 | 4.46 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.07405 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1798756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798756 -306.28755 -306.28755 21.855087 38.133927 -45.189834 72.621168 -306.28755 0 1798800 -306.28764 -306.28764 -3.0880708 -0.25382305 -4.6219086 -4.3884807 -306.28764 0 1798900 -306.28764 -306.28764 -1.3277471 -1.2032031 -2.9133759 0.13333767 -306.28764 0 1799000 -306.28764 -306.28764 -0.59598806 -0.10626535 -0.45882864 -1.2228702 -306.28764 0 1799100 -306.28764 -306.28764 -0.39674835 -0.37681847 0.0012714884 -0.81469808 -306.28764 0 1799200 -306.28764 -306.28764 -0.0029566689 -0.0013069057 -0.0014531015 -0.0061099996 -306.28764 0 1799271 -306.28764 -306.28764 0.0087718582 0.0049366454 0.013029399 0.0083495302 -306.28764 0 Loop time of 0.627511 on 1 procs for 515 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 = -306.287551581 -306.287642468 -306.287642468 Force two-norm initial, final = 0.115449 1.96674e-05 Force max component initial, final = 0.0862182 1.54709e-05 Final line search alpha, max atom move = 1 1.54709e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53115 | 0.53115 | 0.53115 | 0.0 | 84.64 Neigh | 0.0070448 | 0.0070448 | 0.0070448 | 0.0 | 1.12 Comm | 0.029985 | 0.029985 | 0.029985 | 0.0 | 4.78 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.08 Other | | 0.05876 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1799271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799271 -306.28711 -306.28711 3.8384487 37.720977 -40.026349 13.820718 -306.28711 0 1799300 -306.28712 -306.28712 0.71722829 0.89188216 0.8043845 0.45541821 -306.28712 0 1799400 -306.28712 -306.28712 0.46569813 0.43066177 0.31590379 0.65052883 -306.28712 0 1799500 -306.28712 -306.28712 -0.014745531 -0.10361272 -0.025232974 0.084609098 -306.28712 0 1799600 -306.28712 -306.28712 -0.00012520093 0.0022949985 -0.0026793263 8.724983e-06 -306.28712 0 1799700 -306.28712 -306.28712 -0.00060960731 -0.0147202 0.0050535097 0.0078378683 -306.28712 0 1799800 -306.28712 -306.28712 -2.157295e-05 -2.6324392e-05 -2.968989e-05 -8.704567e-06 -306.28712 0 1799900 -306.28712 -306.28712 -1.6698817e-05 -1.6883338e-05 -2.1303707e-05 -1.1909405e-05 -306.28712 0 1800000 -306.28712 -306.28712 -1.7342888e-08 -2.4722565e-08 -3.7168863e-08 9.8627641e-09 -306.28712 0 1800100 -306.28712 -306.28712 -4.2804499e-08 -6.237049e-08 -4.8937875e-08 -1.7105132e-08 -306.28712 0 1800200 -306.28712 -306.28712 -2.9894204e-10 -2.4191048e-09 6.166189e-10 9.0565974e-10 -306.28712 0 1800209 -306.28712 -306.28712 -5.7130669e-09 -5.0018992e-09 -4.5499869e-09 -7.5873148e-09 -306.28712 0 Loop time of 1.03535 on 1 procs for 938 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 = -306.28711324 -306.287122748 -306.287122748 Force two-norm initial, final = 0.0678714 1.26031e-11 Force max component initial, final = 0.0475227 9.00827e-12 Final line search alpha, max atom move = 1 9.00827e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92074 | 0.92074 | 0.92074 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 2.25 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.09 Other | | 0.09013 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800209 -306.28876 -306.28876 -16.501927 35.808056 -33.084594 -52.229243 -306.28876 0 1800300 -306.2888 -306.2888 0.27916615 0.32468568 0.21916635 0.29364644 -306.2888 0 1800400 -306.2888 -306.2888 0.0041148994 0.0045454854 0.011229806 -0.0034305933 -306.2888 0 1800500 -306.2888 -306.2888 0.063836326 0.041978056 0.10447187 0.045059048 -306.2888 0 1800600 -306.2888 -306.2888 6.7646411e-07 -0.00013633361 0.00013230564 6.0573648e-06 -306.2888 0 1800700 -306.2888 -306.2888 -1.1141719e-07 -1.6208318e-07 -1.2160655e-07 -5.0561825e-08 -306.2888 0 1800800 -306.2888 -306.2888 -1.640245e-09 -2.1770897e-09 -2.4034773e-09 -3.4016813e-10 -306.2888 0 1800892 -306.2888 -306.2888 -6.5043232e-09 -1.9358041e-09 -8.0831717e-09 -9.4939939e-09 -306.2888 0 Loop time of 0.627685 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 = -306.288757184 -306.288802465 -306.288802465 Force two-norm initial, final = 0.0873035 2.11442e-11 Force max component initial, final = 0.0620115 1.12724e-11 Final line search alpha, max atom move = 1 1.12724e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54423 | 0.54423 | 0.54423 | 0.0 | 86.70 Neigh | 0.008554 | 0.008554 | 0.008554 | 0.0 | 1.36 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 2.78 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.11 Other | | 0.05665 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1800892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800892 -306.29156 -306.29156 -46.765085 17.039943 -29.220319 -128.11488 -306.29156 0 1800900 -306.29171 -306.29171 0.88522514 8.4893735 0.51904113 -6.3527392 -306.29171 0 1801000 -306.29178 -306.29178 -1.9184172 -0.075582091 -3.6301579 -2.0495114 -306.29178 0 1801100 -306.29178 -306.29178 -0.88344361 -0.45232397 -0.12782266 -2.0701842 -306.29178 0 1801200 -306.29178 -306.29178 -1.0316605 -0.019931354 -2.1916839 -0.88336613 -306.29178 0 1801300 -306.29179 -306.29179 0.010362802 0.0042524482 -0.012364568 0.039200525 -306.29179 0 1801400 -306.29179 -306.29179 0.00059552131 0.00056232027 0.00076926498 0.00045497869 -306.29179 0 1801500 -306.29179 -306.29179 0.00021678232 0.00012129331 0.0004334607 9.559296e-05 -306.29179 0 1801600 -306.29179 -306.29179 7.1790967e-08 1.5829449e-06 -1.0388062e-05 9.0204899e-06 -306.29179 0 1801700 -306.29179 -306.29179 -3.7368299e-08 -4.0706457e-08 -3.7226947e-08 -3.4171493e-08 -306.29179 0 1801709 -306.29179 -306.29179 -3.5726305e-09 -1.1286453e-08 7.2080685e-09 -6.6395065e-09 -306.29179 0 Loop time of 0.815397 on 1 procs for 817 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 = -306.291558927 -306.291785617 -306.291785617 Force two-norm initial, final = 0.163916 3.72971e-11 Force max component initial, final = 0.152105 1.33979e-11 Final line search alpha, max atom move = 1 1.33979e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71214 | 0.71214 | 0.71214 | 0.0 | 87.34 Neigh | 0.012558 | 0.012558 | 0.012558 | 0.0 | 1.54 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 2.62 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.06836 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1801709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801709 -306.29456 -306.29456 -89.117339 -20.548957 -32.253142 -214.54992 -306.29456 0 1801800 -306.29516 -306.29516 2.1690687 9.9725436 6.1713255 -9.6366631 -306.29516 0 1801900 -306.29517 -306.29517 -0.1799225 -0.18477394 -0.18046381 -0.17452974 -306.29517 0 1802000 -306.29517 -306.29517 0.014910391 0.022239955 0.02776379 -0.0052725707 -306.29517 0 1802100 -306.29517 -306.29517 -0.00079862793 -0.018163974 0.012516093 0.0032519967 -306.29517 0 1802200 -306.29517 -306.29517 0.00042380904 5.8922686e-05 -0.0004165829 0.0016290873 -306.29517 0 1802300 -306.29517 -306.29517 1.431666e-05 1.2478853e-05 1.7409572e-05 1.3061554e-05 -306.29517 0 1802361 -306.29517 -306.29517 3.5905633e-06 4.0551246e-06 4.522206e-06 2.1943591e-06 -306.29517 0 Loop time of 0.707081 on 1 procs for 652 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 = -306.294559112 -306.29516797 -306.29516797 Force two-norm initial, final = 0.268942 7.69105e-09 Force max component initial, final = 0.254703 5.36762e-09 Final line search alpha, max atom move = 1 5.36762e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6068 | 0.6068 | 0.6068 | 0.0 | 85.82 Neigh | 0.02678 | 0.02678 | 0.02678 | 0.0 | 3.79 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 2.66 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.09 Other | | 0.05393 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1802361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802361 -306.29774 -306.29774 -143.93126 -73.841762 -45.637689 -312.31432 -306.29774 0 1802400 -306.29893 -306.29893 -7.4284546 -3.7679284 -11.5461 -6.9713356 -306.29893 0 1802500 -306.29902 -306.29902 -1.578521 -1.2068825 -0.51676582 -3.0119147 -306.29902 0 1802600 -306.29902 -306.29902 0.2379527 -0.49122298 0.55114602 0.65393506 -306.29902 0 1802700 -306.29902 -306.29902 0.035174752 0.043264109 -0.0067598608 0.069020008 -306.29902 0 1802800 -306.29902 -306.29902 -0.005828205 0.11757866 -0.011651362 -0.12341191 -306.29902 0 1802900 -306.29902 -306.29902 -0.0021666338 -0.0022130181 -0.0019082291 -0.0023786542 -306.29902 0 1803000 -306.29902 -306.29902 -5.127937e-06 4.0855106e-06 -2.5755529e-06 -1.6893769e-05 -306.29902 0 1803100 -306.29902 -306.29902 1.1892254e-07 1.562342e-07 9.6956439e-08 1.0357698e-07 -306.29902 0 1803118 -306.29902 -306.29902 1.0547294e-08 1.0887232e-08 1.6484503e-08 4.2701469e-09 -306.29902 0 Loop time of 0.925435 on 1 procs for 757 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 = -306.29774023 -306.299018097 -306.299018097 Force two-norm initial, final = 0.398363 3.46572e-11 Force max component initial, final = 0.370702 1.95605e-11 Final line search alpha, max atom move = 1 1.95605e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80836 | 0.80836 | 0.80836 | 0.0 | 87.35 Neigh | 0.015129 | 0.015129 | 0.015129 | 0.0 | 1.63 Comm | 0.028566 | 0.028566 | 0.028566 | 0.0 | 3.09 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.08 Other | | 0.07248 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 1803118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803118 -306.3025 -306.3025 -206.3751 -130.20977 -69.250727 -419.66479 -306.3025 0 1803200 -306.30474 -306.30474 -7.027138 -18.114523 -6.2935036 3.3266126 -306.30474 0 1803300 -306.30482 -306.30482 0.020399535 0.12420892 -0.28791842 0.2249081 -306.30482 0 1803400 -306.30483 -306.30483 0.11892485 -0.054097948 0.4674505 -0.056578 -306.30483 0 1803500 -306.30483 -306.30483 -0.10498606 0.1282516 0.22689641 -0.67010617 -306.30483 0 1803600 -306.30483 -306.30483 0.0032875745 0.0040492453 0.0029233114 0.0028901667 -306.30483 0 1803700 -306.30483 -306.30483 7.5506916e-06 -5.3150803e-06 4.5230466e-06 2.3444108e-05 -306.30483 0 1803800 -306.30483 -306.30483 4.4875504e-08 -5.0516415e-07 3.7436405e-07 2.6542662e-07 -306.30483 0 1803900 -306.30483 -306.30483 2.6707017e-07 2.6270136e-07 3.2172442e-07 2.1678473e-07 -306.30483 0 1804000 -306.30483 -306.30483 2.9452567e-09 2.5026537e-09 5.1141876e-09 1.2189287e-09 -306.30483 0 1804001 -306.30483 -306.30483 -1.2339305e-08 -1.797095e-08 -1.350417e-08 -5.5427947e-09 -306.30483 0 Loop time of 0.847117 on 1 procs for 883 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.302498383 -306.304825634 -306.304825634 Force two-norm initial, final = 0.544944 3.04599e-11 Force max component initial, final = 0.49799 2.13176e-11 Final line search alpha, max atom move = 1 2.13176e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69185 | 0.69185 | 0.69185 | 0.0 | 81.67 Neigh | 0.044965 | 0.044965 | 0.044965 | 0.0 | 5.31 Comm | 0.023656 | 0.023656 | 0.023656 | 0.0 | 2.79 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0081713 | 0.0081713 | 0.0081713 | 0.0 | 0.96 Other | | 0.07833 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804001 -306.31178 -306.31178 -267.90605 -173.77087 -99.51078 -530.43649 -306.31178 0 1804100 -306.3155 -306.3155 10.531692 8.9956986 18.349608 4.2497699 -306.3155 0 1804200 -306.31555 -306.31555 -0.84566142 -1.3311013 -0.74404727 -0.4618357 -306.31555 0 1804300 -306.31555 -306.31555 0.8609344 0.49724776 2.1018206 -0.016265111 -306.31555 0 1804400 -306.31555 -306.31555 -0.65668908 -0.7007363 -0.46808158 -0.80124935 -306.31555 0 1804500 -306.31555 -306.31555 0.036711159 0.039775797 0.036350928 0.034006754 -306.31555 0 1804600 -306.31555 -306.31555 0.0074862474 0.0024154479 0.023206803 -0.0031635088 -306.31555 0 1804621 -306.31555 -306.31555 -0.003377679 -0.0028436297 0.004852241 -0.012141648 -306.31555 0 Loop time of 0.58708 on 1 procs for 620 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 = -306.311778499 -306.315554821 -306.315554821 Force two-norm initial, final = 0.693591 3.75866e-05 Force max component initial, final = 0.629196 1.44027e-05 Final line search alpha, max atom move = 1 1.44027e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46211 | 0.46211 | 0.46211 | 0.0 | 78.71 Neigh | 0.060501 | 0.060501 | 0.060501 | 0.0 | 10.31 Comm | 0.016875 | 0.016875 | 0.016875 | 0.0 | 2.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.04694 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 97 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804621 -306.32954 -306.32954 -314.41153 -190.70535 -127.56462 -624.96463 -306.32954 0 1804700 -306.33478 -306.33478 -4.0509328 -6.3992153 -6.7539456 1.0003626 -306.33478 0 1804800 -306.33491 -306.33491 -3.5525339 -4.8379138 -2.5225296 -3.2971582 -306.33491 0 1804900 -306.33491 -306.33491 0.055656954 -0.21301197 -0.43537898 0.81536181 -306.33491 0 1805000 -306.33491 -306.33491 -0.046740808 -0.32849846 -0.010946477 0.19922252 -306.33491 0 1805100 -306.33491 -306.33491 -5.3896055e-05 0.00014911176 -4.1017609e-05 -0.00026978231 -306.33491 0 1805200 -306.33491 -306.33491 -4.5208751e-05 -3.9163346e-05 -7.0806739e-05 -2.5656168e-05 -306.33491 0 1805300 -306.33491 -306.33491 -7.2605732e-09 3.5191719e-08 -2.516895e-08 -3.1804488e-08 -306.33491 0 1805304 -306.33491 -306.33491 -2.0413391e-07 -2.1878656e-07 -1.7894902e-07 -2.1466615e-07 -306.33491 0 Loop time of 0.612484 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.329539128 -306.334908955 -306.334908955 Force two-norm initial, final = 0.815189 4.32231e-10 Force max component initial, final = 0.740954 2.59252e-10 Final line search alpha, max atom move = 1 2.59252e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49988 | 0.49988 | 0.49988 | 0.0 | 81.62 Neigh | 0.043083 | 0.043083 | 0.043083 | 0.0 | 7.03 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 3.03 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.10 Other | | 0.05022 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1805304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805304 -306.35918 -306.35918 -338.7427 -181.73276 -146.27678 -688.21857 -306.35918 0 1805400 -306.36588 -306.36588 -6.2056574 -13.559441 -10.158208 5.1006775 -306.36588 0 1805500 -306.36597 -306.36597 -0.015232344 -0.02543364 1.8446842 -1.8649476 -306.36597 0 1805600 -306.36597 -306.36597 0.62183146 0.49546506 0.46825811 0.9017712 -306.36597 0 1805700 -306.36597 -306.36597 -0.12987055 -0.0066248063 -0.080750496 -0.30223633 -306.36597 0 1805800 -306.36597 -306.36597 -0.08204954 -0.051748882 -0.10328787 -0.091111865 -306.36597 0 1805900 -306.36597 -306.36597 -0.10308555 -0.048871359 -0.18969183 -0.070693461 -306.36597 0 1806000 -306.36597 -306.36597 -0.049545778 -0.089314627 0.0026949542 -0.062017661 -306.36597 0 1806100 -306.36597 -306.36597 -0.0024835877 0.0053641623 -0.00056516672 -0.012249759 -306.36597 0 1806200 -306.36597 -306.36597 -0.0065079386 -0.005132977 -0.0055891895 -0.0088016492 -306.36597 0 1806300 -306.36597 -306.36597 -0.0042755948 -0.00037032396 -0.010409383 -0.0020470777 -306.36597 0 1806400 -306.36597 -306.36597 -0.0072808001 -0.014324397 -0.0024639933 -0.0050540097 -306.36597 0 1806500 -306.36597 -306.36597 -8.9979601e-08 1.081593e-05 -1.1714671e-05 6.2880222e-07 -306.36597 0 1806600 -306.36597 -306.36597 -6.7540082e-10 1.0530044e-08 -2.2113445e-09 -1.0344902e-08 -306.36597 0 1806613 -306.36597 -306.36597 -7.7538598e-10 -6.394471e-09 1.0960728e-09 2.9722403e-09 -306.36597 0 Loop time of 1.25766 on 1 procs for 1309 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 = -306.359180402 -306.365968519 -306.365968519 Force two-norm initial, final = 0.892682 1.322e-11 Force max component initial, final = 0.815477 7.57236e-12 Final line search alpha, max atom move = 1 7.57236e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0581 | 1.0581 | 1.0581 | 0.0 | 84.13 Neigh | 0.048889 | 0.048889 | 0.048889 | 0.0 | 3.89 Comm | 0.045356 | 0.045356 | 0.045356 | 0.0 | 3.61 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.10 Other | | 0.1038 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1806613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806613 -306.40233 -306.40233 -353.80538 -171.28214 -157.83601 -732.29798 -306.40233 0 1806700 -306.41029 -306.41029 4.1534266 2.7827945 5.5026892 4.1747962 -306.41029 0 1806800 -306.41036 -306.41036 -0.2147599 0.96400355 -2.456536 0.84825276 -306.41036 0 1806900 -306.41036 -306.41036 -0.1164021 -0.10616959 -0.14224347 -0.10079323 -306.41036 0 1807000 -306.41036 -306.41036 0.0255149 0.047549847 0.031174836 -0.0021799839 -306.41036 0 1807100 -306.41036 -306.41036 3.4281288e-05 3.8887187e-05 5.3440277e-05 1.0516401e-05 -306.41036 0 1807200 -306.41036 -306.41036 2.9898165e-08 7.0740065e-08 4.2539666e-08 -2.3585237e-08 -306.41036 0 1807300 -306.41036 -306.41036 2.3013315e-09 -9.3534272e-10 6.0828502e-09 1.7564871e-09 -306.41036 0 1807303 -306.41036 -306.41036 -1.2142456e-09 6.1954267e-10 -6.343968e-09 2.0816884e-09 -306.41036 0 Loop time of 0.68102 on 1 procs for 690 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 = -306.40232845 -306.410362467 -306.410362467 Force two-norm initial, final = 0.947395 2.84437e-11 Force max component initial, final = 0.867187 7.50752e-12 Final line search alpha, max atom move = 1 7.50752e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55368 | 0.55368 | 0.55368 | 0.0 | 81.30 Neigh | 0.040726 | 0.040726 | 0.040726 | 0.0 | 5.98 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 2.85 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.06647 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 97 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 : 1807303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807303 -306.45879 -306.45879 -366.7435 -170.50883 -164.84491 -764.87678 -306.45879 0 1807400 -306.46773 -306.46773 19.992775 -16.680557 10.950057 65.708823 -306.46773 0 1807500 -306.46782 -306.46782 0.109757 0.4402448 -0.23662755 0.12565374 -306.46782 0 1807600 -306.46782 -306.46782 0.51186082 0.46750502 0.50138713 0.5666903 -306.46782 0 1807700 -306.46782 -306.46782 0.013307428 0.016360483 0.0084224964 0.015139305 -306.46782 0 1807800 -306.46782 -306.46782 5.4615809e-05 -1.8539195e-05 0.00031729222 -0.0001349056 -306.46782 0 1807900 -306.46782 -306.46782 -3.1540726e-07 -1.8952797e-05 2.8191997e-05 -1.0185422e-05 -306.46782 0 1808000 -306.46782 -306.46782 -4.4682491e-07 -1.9477779e-06 1.9927134e-06 -1.3854103e-06 -306.46782 0 1808045 -306.46782 -306.46782 -2.5629261e-08 -6.3301671e-08 2.1611165e-08 -3.5197276e-08 -306.46782 0 Loop time of 0.812338 on 1 procs for 742 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 = -306.458792375 -306.467821047 -306.467821047 Force two-norm initial, final = 0.989686 1.39093e-10 Force max component initial, final = 0.905227 7.48667e-11 Final line search alpha, max atom move = 1 7.48667e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66609 | 0.66609 | 0.66609 | 0.0 | 82.00 Neigh | 0.046039 | 0.046039 | 0.046039 | 0.0 | 5.67 Comm | 0.034097 | 0.034097 | 0.034097 | 0.0 | 4.20 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.08 Other | | 0.06533 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 114 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 : 1808045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808045 -306.52636 -306.52636 -368.61825 -164.8706 -165.71834 -775.26582 -306.52636 0 1808100 -306.53549 -306.53549 65.845587 17.039544 99.893423 80.603792 -306.53549 0 1808200 -306.53571 -306.53571 -5.0330538 -1.1402672 0.38071475 -14.339609 -306.53571 0 1808300 -306.53572 -306.53572 0.60129459 0.47761569 0.6202491 0.70601897 -306.53572 0 1808400 -306.53572 -306.53572 0.0078862027 0.028798751 0.25260807 -0.25774822 -306.53572 0 1808500 -306.53572 -306.53572 0.053814244 0.036845165 0.071093611 0.053503956 -306.53572 0 1808600 -306.53572 -306.53572 0.00016387999 0.013265553 -0.0012286148 -0.011545299 -306.53572 0 1808700 -306.53572 -306.53572 -0.0016999109 -0.0027487058 0.0047115942 -0.0070626211 -306.53572 0 1808800 -306.53572 -306.53572 0.0014429665 0.0014032831 0.0014065144 0.001519102 -306.53572 0 1808829 -306.53572 -306.53572 -2.0609469e-05 -1.7861385e-05 -1.9592439e-05 -2.4374583e-05 -306.53572 0 Loop time of 0.929604 on 1 procs for 784 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 = -306.52635792 -306.535716741 -306.535716741 Force two-norm initial, final = 1.00196 5.12252e-08 Force max component initial, final = 0.916984 2.88361e-08 Final line search alpha, max atom move = 1 2.88361e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77626 | 0.77626 | 0.77626 | 0.0 | 83.50 Neigh | 0.051222 | 0.051222 | 0.051222 | 0.0 | 5.51 Comm | 0.035272 | 0.035272 | 0.035272 | 0.0 | 3.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.08 Other | | 0.06593 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1808829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808829 -306.59996 -306.59996 -352.02904 -152.93936 -156.3882 -746.75957 -306.59996 0 1808900 -306.60834 -306.60834 -52.9477 -28.074972 -89.262231 -41.505899 -306.60834 0 1809000 -306.60855 -306.60855 -3.5722351 -4.1181133 -4.0743876 -2.5242044 -306.60855 0 1809100 -306.60855 -306.60855 0.38448683 -0.34588153 0.29472443 1.2046176 -306.60855 0 1809200 -306.60855 -306.60855 1.8382389 2.0839147 1.5524672 1.8783347 -306.60855 0 1809300 -306.60855 -306.60855 0.016580513 -0.21365037 0.28190129 -0.018509378 -306.60855 0 1809400 -306.60855 -306.60855 0.10564747 0.40492784 0.12193124 -0.20991667 -306.60855 0 1809500 -306.60855 -306.60855 0.34469734 0.57767063 0.17399017 0.28243122 -306.60855 0 1809600 -306.60855 -306.60855 -0.025024219 0.081027486 -0.12640876 -0.029691387 -306.60855 0 1809700 -306.60855 -306.60855 -0.025785268 0.0060962093 -0.041761409 -0.041690605 -306.60855 0 1809800 -306.60855 -306.60855 0.0061440887 0.011028307 0.01348592 -0.0060819605 -306.60855 0 1809838 -306.60855 -306.60855 -0.0011986035 -0.00480155 0.0028192045 -0.001613465 -306.60855 0 Loop time of 1.1445 on 1 procs for 1009 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 = -306.599960434 -306.60855476 -306.60855476 Force two-norm initial, final = 0.963158 6.92168e-06 Force max component initial, final = 0.882771 5.67216e-06 Final line search alpha, max atom move = 1 5.67216e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9401 | 0.9401 | 0.9401 | 0.0 | 82.14 Neigh | 0.056824 | 0.056824 | 0.056824 | 0.0 | 4.96 Comm | 0.027004 | 0.027004 | 0.027004 | 0.0 | 2.36 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.01366 | 0.01366 | 0.01366 | 0.0 | 1.19 Other | | 0.1067 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809838 -306.67141 -306.67141 -310.71506 -136.73786 -132.51186 -662.89547 -306.67141 0 1809900 -306.67783 -306.67783 0.18871785 -10.042684 6.5599409 4.0488965 -306.67783 0 1810000 -306.67802 -306.67802 4.405592 16.47887 -6.6567308 3.3946369 -306.67802 0 1810100 -306.67803 -306.67803 0.57765343 0.32417332 0.97554267 0.4332443 -306.67803 0 1810200 -306.67803 -306.67803 0.038837689 0.042640478 0.016656528 0.05721606 -306.67803 0 1810300 -306.67803 -306.67803 -0.036553753 0.026747125 -0.03337196 -0.10303642 -306.67803 0 1810400 -306.67803 -306.67803 -0.088443328 -0.071970896 -0.077527578 -0.11583151 -306.67803 0 1810500 -306.67803 -306.67803 -0.026286868 -0.01274639 -0.0044856526 -0.061628561 -306.67803 0 1810600 -306.67803 -306.67803 8.0528753e-05 0.0014021421 -0.0001454294 -0.0010151264 -306.67803 0 1810700 -306.67803 -306.67803 2.4074929e-06 4.3778256e-06 7.9633592e-05 -7.6788939e-05 -306.67803 0 1810800 -306.67803 -306.67803 6.048572e-09 8.1381767e-08 1.1883279e-08 -7.511933e-08 -306.67803 0 1810900 -306.67803 -306.67803 -1.436749e-08 -1.8827171e-08 -3.8309308e-08 1.4034009e-08 -306.67803 0 1810916 -306.67803 -306.67803 7.3152731e-09 6.7514151e-09 6.032616e-09 9.1617882e-09 -306.67803 0 Loop time of 1.0649 on 1 procs for 1078 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 = -306.671411887 -306.678029749 -306.678029749 Force two-norm initial, final = 0.853581 1.64036e-11 Force max component initial, final = 0.783234 1.08278e-11 Final line search alpha, max atom move = 1 1.08278e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88719 | 0.88719 | 0.88719 | 0.0 | 83.31 Neigh | 0.060551 | 0.060551 | 0.060551 | 0.0 | 5.69 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 2.74 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.09 Other | | 0.08673 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810916 -306.73068 -306.73068 -242.32065 -116.64359 -92.882298 -517.43606 -306.73068 0 1811000 -306.73446 -306.73446 20.943162 7.1233474 42.537233 13.168906 -306.73446 0 1811100 -306.73462 -306.73462 2.4261513 1.2047249 3.1197284 2.9540007 -306.73462 0 1811200 -306.73462 -306.73462 0.14192676 0.1536009 0.099213219 0.17296616 -306.73462 0 1811300 -306.73462 -306.73462 -0.0055223302 -0.020256646 0.010658643 -0.0069689883 -306.73462 0 1811400 -306.73462 -306.73462 -0.00060586357 -0.00068399195 -0.00059741567 -0.00053618309 -306.73462 0 1811500 -306.73462 -306.73462 -3.1507185e-07 6.6695461e-07 -7.4153225e-07 -8.7063791e-07 -306.73462 0 1811600 -306.73462 -306.73462 -2.6785315e-07 -2.9864007e-07 -1.9743354e-07 -3.0748586e-07 -306.73462 0 1811686 -306.73462 -306.73462 -1.9168182e-09 -2.8119124e-09 -1.5067093e-09 -1.4318329e-09 -306.73462 0 Loop time of 0.757194 on 1 procs for 770 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 = -306.730683108 -306.734616643 -306.734616643 Force two-norm initial, final = 0.666354 6.43551e-12 Force max component initial, final = 0.611107 3.31945e-12 Final line search alpha, max atom move = 1 3.31945e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63988 | 0.63988 | 0.63988 | 0.0 | 84.51 Neigh | 0.030083 | 0.030083 | 0.030083 | 0.0 | 3.97 Comm | 0.029004 | 0.029004 | 0.029004 | 0.0 | 3.83 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.05743 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1811686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811686 -306.76903 -306.76903 -152.00982 -90.825149 -42.518181 -322.68612 -306.76903 0 1811700 -306.77032 -306.77032 23.585735 -19.006213 2.9687204 86.794697 -306.77032 0 1811800 -306.77054 -306.77054 3.0689889 2.179768 4.0377484 2.9894504 -306.77054 0 1811900 -306.77056 -306.77056 -0.68607536 -1.4730883 0.47879619 -1.0639339 -306.77056 0 1812000 -306.77056 -306.77056 -0.47920945 -0.5042284 -0.34974834 -0.58365161 -306.77056 0 1812100 -306.77056 -306.77056 -0.10540921 -0.056615081 0.030043904 -0.28965647 -306.77056 0 1812200 -306.77056 -306.77056 -0.012858093 -0.014889048 -0.030276569 0.0065913369 -306.77056 0 1812300 -306.77056 -306.77056 -0.013096583 0.006474484 -0.030268331 -0.015495903 -306.77056 0 1812400 -306.77056 -306.77056 -0.004041209 0.042480004 -0.011733617 -0.042870014 -306.77056 0 1812500 -306.77056 -306.77056 -0.0001415388 8.0797199e-05 -0.00018579166 -0.00031962193 -306.77056 0 1812600 -306.77056 -306.77056 -5.3602238e-06 -8.944842e-06 -8.2458068e-07 -6.3112486e-06 -306.77056 0 1812700 -306.77056 -306.77056 -1.051551e-06 -8.6942397e-07 -1.1966849e-06 -1.0885442e-06 -306.77056 0 1812727 -306.77056 -306.77056 8.4113324e-08 9.5028734e-07 -1.1550073e-06 4.5705993e-07 -306.77056 0 Loop time of 1.22247 on 1 procs for 1041 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 = -306.76903386 -306.770557399 -306.770557399 Force two-norm initial, final = 0.418271 1.96199e-09 Force max component initial, final = 0.38098 1.36326e-09 Final line search alpha, max atom move = 1 1.36326e-09 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 86.69 Neigh | 0.026947 | 0.026947 | 0.026947 | 0.0 | 2.20 Comm | 0.024938 | 0.024938 | 0.024938 | 0.0 | 2.04 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.08 Other | | 0.1097 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1812727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812727 -306.78242 -306.78242 -54.578519 -58.166857 4.8265598 -110.39526 -306.78242 0 1812800 -306.78263 -306.78263 1.7794389 1.3269178 2.071909 1.9394898 -306.78263 0 1812900 -306.78263 -306.78263 3.5272558 1.7797272 2.4621447 6.3398957 -306.78263 0 1813000 -306.78263 -306.78263 0.043946814 0.024734046 0.083859252 0.023247144 -306.78263 0 1813100 -306.78263 -306.78263 0.0058906991 0.0082171653 0.0057936293 0.0036613025 -306.78263 0 1813200 -306.78263 -306.78263 0.00063039573 -0.0010690352 0.0036778931 -0.00071767073 -306.78263 0 1813300 -306.78263 -306.78263 7.3286326e-07 -1.6072655e-06 -2.5198237e-08 3.8310535e-06 -306.78263 0 1813400 -306.78263 -306.78263 -8.0410454e-09 -2.2736881e-07 3.7453649e-07 -1.7129082e-07 -306.78263 0 1813500 -306.78263 -306.78263 1.7821098e-08 2.9975835e-08 2.387869e-08 -3.9123122e-10 -306.78263 0 1813579 -306.78263 -306.78263 -3.1049346e-09 -5.3470628e-09 7.3552229e-10 -4.7032634e-09 -306.78263 0 Loop time of 0.801722 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.782418326 -306.782632332 -306.782632332 Force two-norm initial, final = 0.154868 8.54861e-12 Force max component initial, final = 0.130313 6.31154e-12 Final line search alpha, max atom move = 1 6.31154e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69124 | 0.69124 | 0.69124 | 0.0 | 86.22 Neigh | 0.012383 | 0.012383 | 0.012383 | 0.0 | 1.54 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 2.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.11 Other | | 0.0746 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813579 -306.77247 -306.77247 49.422605 13.177874 38.1563 96.933641 -306.77247 0 1813600 -306.77261 -306.77261 -20.479138 -16.930614 -27.705169 -16.801631 -306.77261 0 1813700 -306.77263 -306.77263 0.6292755 0.80612702 0.43866772 0.64303177 -306.77263 0 1813800 -306.77263 -306.77263 0.53220486 0.37676283 0.55519919 0.66465258 -306.77263 0 1813900 -306.77263 -306.77263 0.53488881 0.42595308 0.78402218 0.39469118 -306.77263 0 1814000 -306.77263 -306.77263 0.11464712 0.095541335 -0.0048092033 0.25320923 -306.77263 0 1814100 -306.77263 -306.77263 0.0040946295 -0.00095698849 0.013624802 -0.00038392448 -306.77263 0 1814200 -306.77263 -306.77263 0.021637968 0.062508896 0.021660309 -0.019255302 -306.77263 0 1814281 -306.77263 -306.77263 -0.0029949129 -0.003844039 -0.0034287001 -0.0017119995 -306.77263 0 Loop time of 0.886006 on 1 procs for 702 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 = -306.772474746 -306.772632167 -306.772632167 Force two-norm initial, final = 0.130519 7.66764e-06 Force max component initial, final = 0.114415 4.5377e-06 Final line search alpha, max atom move = 1 4.5377e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74847 | 0.74847 | 0.74847 | 0.0 | 84.48 Neigh | 0.016542 | 0.016542 | 0.016542 | 0.0 | 1.87 Comm | 0.033569 | 0.033569 | 0.033569 | 0.0 | 3.79 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.08661 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1814281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814281 -306.74416 -306.74416 164.56012 152.44866 57.710552 283.52115 -306.74416 0 1814300 -306.74501 -306.74501 -10.873141 -20.036469 -11.465043 -1.1179094 -306.74501 0 1814400 -306.74514 -306.74514 -0.13497658 1.8491439 -1.5947261 -0.65934762 -306.74514 0 1814500 -306.74514 -306.74514 1.0424486 0.89146878 1.0044683 1.2314089 -306.74514 0 1814600 -306.74514 -306.74514 -0.10878304 0.052289063 -0.23520568 -0.14343251 -306.74514 0 1814700 -306.74514 -306.74514 0.023564036 0.03288191 0.018819644 0.018990554 -306.74514 0 1814800 -306.74514 -306.74514 6.0193938e-05 0.00061007548 -0.00029866197 -0.0001308317 -306.74514 0 1814900 -306.74514 -306.74514 3.4272139e-05 5.7043782e-07 6.7953999e-05 3.4291981e-05 -306.74514 0 1815000 -306.74514 -306.74514 -3.4241826e-07 2.0570893e-07 -9.8718425e-07 -2.4577946e-07 -306.74514 0 1815100 -306.74514 -306.74514 -5.1747178e-08 -5.9397648e-08 -3.6397077e-08 -5.9446808e-08 -306.74514 0 1815195 -306.74514 -306.74514 -2.1654565e-09 -1.1618704e-09 -2.2885186e-09 -3.0459805e-09 -306.74514 0 Loop time of 0.978167 on 1 procs for 914 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 = -306.74415802 -306.745142793 -306.745142793 Force two-norm initial, final = 0.399257 5.04142e-12 Force max component initial, final = 0.334671 3.59534e-12 Final line search alpha, max atom move = 1 3.59534e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82297 | 0.82297 | 0.82297 | 0.0 | 84.13 Neigh | 0.032928 | 0.032928 | 0.032928 | 0.0 | 3.37 Comm | 0.026024 | 0.026024 | 0.026024 | 0.0 | 2.66 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.09511 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1815195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815195 -306.74956 -306.74956 -14.659278 -2.3187359 -3.2830955 -38.376003 -306.74956 0 1815200 -306.74958 -306.74958 -7.3746472 -22.717179 -23.631501 24.224738 -306.74958 0 1815300 -306.74958 -306.74958 0.095135357 -0.048141338 0.24086432 0.09268309 -306.74958 0 1815400 -306.74958 -306.74958 0.24689237 0.16937522 0.36712574 0.20417615 -306.74958 0 1815500 -306.74958 -306.74958 0.023811538 -0.036027393 0.10289079 0.0045712207 -306.74958 0 1815600 -306.74958 -306.74958 -1.2543152e-05 0.0033887061 -0.0053019736 0.0018756381 -306.74958 0 1815700 -306.74958 -306.74958 3.3122238e-07 -1.2879396e-06 3.2503046e-06 -9.6869782e-07 -306.74958 0 1815800 -306.74958 -306.74958 1.351898e-08 2.0932834e-08 1.0962078e-08 8.6620289e-09 -306.74958 0 1815900 -306.74958 -306.74958 -5.4526144e-09 -5.5736246e-09 -8.0955195e-09 -2.6886992e-09 -306.74958 0 1815916 -306.74958 -306.74958 5.5014197e-10 -8.1455884e-10 2.6390593e-09 -1.7407457e-10 -306.74958 0 Loop time of 0.763163 on 1 procs for 721 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 = -306.749563127 -306.749584179 -306.749584179 Force two-norm initial, final = 0.0480232 3.77266e-12 Force max component initial, final = 0.0453083 3.11569e-12 Final line search alpha, max atom move = 1 3.11569e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63221 | 0.63221 | 0.63221 | 0.0 | 82.84 Neigh | 0.0063183 | 0.0063183 | 0.0063183 | 0.0 | 0.83 Comm | 0.050221 | 0.050221 | 0.050221 | 0.0 | 6.58 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.07346 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1815916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815916 -306.70842 -306.70842 255.79891 285.78332 67.727005 413.88641 -306.70842 0 1816000 -306.71038 -306.71038 -7.4849979 2.8606906 -1.6678764 -23.647808 -306.71038 0 1816100 -306.7104 -306.7104 -0.30284627 -1.0839954 0.41328522 -0.23782863 -306.7104 0 1816200 -306.7104 -306.7104 -0.70901766 -0.56477485 -1.300035 -0.26224309 -306.7104 0 1816300 -306.7104 -306.7104 0.026015565 0.072208181 0.11838733 -0.11254881 -306.7104 0 1816400 -306.7104 -306.7104 0.035134559 0.039151838 0.041177387 0.025074451 -306.7104 0 1816500 -306.7104 -306.7104 0.0021444478 0.0092160825 0.012345371 -0.01512811 -306.7104 0 1816600 -306.7104 -306.7104 0.00062153249 -0.0065111718 0.0038421398 0.0045336294 -306.7104 0 1816615 -306.7104 -306.7104 -0.0037375991 -0.0034541337 -0.0039320001 -0.0038266634 -306.7104 0 Loop time of 0.686338 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.708423135 -306.710399228 -306.710399228 Force two-norm initial, final = 0.61589 8.64954e-06 Force max component initial, final = 0.488643 4.64466e-06 Final line search alpha, max atom move = 1 4.64466e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56866 | 0.56866 | 0.56866 | 0.0 | 82.85 Neigh | 0.034834 | 0.034834 | 0.034834 | 0.0 | 5.08 Comm | 0.020505 | 0.020505 | 0.020505 | 0.0 | 2.99 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.10 Other | | 0.0615 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1816615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816615 -306.66268 -306.66268 299.1481 358.9102 65.597263 472.93684 -306.66268 0 1816700 -306.66518 -306.66518 6.4900384 16.629722 2.5911853 0.24920792 -306.66518 0 1816800 -306.66522 -306.66522 -0.4580991 -0.43435501 -0.52093883 -0.41900346 -306.66522 0 1816900 -306.66522 -306.66522 0.02853823 0.070432031 -0.0096405563 0.024823215 -306.66522 0 1817000 -306.66522 -306.66522 -0.025847559 -0.063678513 -0.10789533 0.094031164 -306.66522 0 1817100 -306.66522 -306.66522 0.0029411959 0.0017335013 0.0034760302 0.0036140563 -306.66522 0 1817127 -306.66522 -306.66522 0.0044152688 0.0048658103 0.0011419853 0.0072380108 -306.66522 0 Loop time of 0.691823 on 1 procs for 512 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 = -306.662684486 -306.665217418 -306.665217418 Force two-norm initial, final = 0.722961 1.04153e-05 Force max component initial, final = 0.558528 8.54797e-06 Final line search alpha, max atom move = 1 8.54797e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5506 | 0.5506 | 0.5506 | 0.0 | 79.59 Neigh | 0.068704 | 0.068704 | 0.068704 | 0.0 | 9.93 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 2.28 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.09 Other | | 0.05598 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1817127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817127 -306.61676 -306.61676 298.66438 367.93962 57.247426 470.80609 -306.61676 0 1817200 -306.61916 -306.61916 -0.68840827 -26.527288 18.104679 6.3573839 -306.61916 0 1817300 -306.61923 -306.61923 -2.0943953 -0.43829 -3.5274923 -2.3174036 -306.61923 0 1817400 -306.61923 -306.61923 0.044746284 -0.018533932 0.14323266 0.0095401229 -306.61923 0 1817500 -306.61923 -306.61923 -0.18268557 -0.13412236 -0.21427364 -0.19966069 -306.61923 0 1817563 -306.61923 -306.61923 -0.0035222345 -0.0038546482 -0.0032695076 -0.0034425478 -306.61923 0 Loop time of 0.476441 on 1 procs for 436 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.616764248 -306.619227198 -306.619227198 Force two-norm initial, final = 0.725043 7.26041e-06 Force max component initial, final = 0.556213 4.55415e-06 Final line search alpha, max atom move = 1 4.55415e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39867 | 0.39867 | 0.39867 | 0.0 | 83.68 Neigh | 0.027173 | 0.027173 | 0.027173 | 0.0 | 5.70 Comm | 0.012923 | 0.012923 | 0.012923 | 0.0 | 2.71 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.09 Other | | 0.03717 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1817563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817563 -306.5744 -306.5744 266.44541 323.69454 45.321444 430.32024 -306.5744 0 1817600 -306.57622 -306.57622 -22.158723 -27.233012 -42.170428 2.927273 -306.57622 0 1817700 -306.57635 -306.57635 0.54394387 0.47954679 0.58873894 0.56354588 -306.57635 0 1817800 -306.57636 -306.57636 0.093587152 0.036300628 0.19863462 0.045826202 -306.57636 0 1817900 -306.57636 -306.57636 0.062387961 -0.01608277 0.10363182 0.09961483 -306.57636 0 1818000 -306.57636 -306.57636 -0.018511474 -0.020622584 -0.018095409 -0.016816428 -306.57636 0 1818100 -306.57636 -306.57636 2.8188624e-06 -8.2526955e-06 -9.2247495e-05 0.00010895678 -306.57636 0 1818200 -306.57636 -306.57636 2.9107746e-05 1.5334668e-05 3.8492075e-05 3.3496495e-05 -306.57636 0 1818300 -306.57636 -306.57636 8.8839254e-08 9.2183219e-08 8.6948556e-08 8.7385988e-08 -306.57636 0 1818400 -306.57636 -306.57636 2.7661982e-09 -2.3336168e-09 2.7653168e-09 7.8668945e-09 -306.57636 0 1818465 -306.57636 -306.57636 3.3024898e-09 2.1324499e-09 5.8785549e-09 1.8964644e-09 -306.57636 0 Loop time of 1.1497 on 1 procs for 902 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.574396327 -306.576355882 -306.576355882 Force two-norm initial, final = 0.651133 8.49199e-12 Force max component initial, final = 0.508574 6.95203e-12 Final line search alpha, max atom move = 1 6.95203e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99941 | 0.99941 | 0.99941 | 0.0 | 86.93 Neigh | 0.025683 | 0.025683 | 0.025683 | 0.0 | 2.23 Comm | 0.036687 | 0.036687 | 0.036687 | 0.0 | 3.19 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.07 Other | | 0.08689 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818465 -306.53812 -306.53812 214.05118 240.2599 31.470542 370.4231 -306.53812 0 1818500 -306.53931 -306.53931 32.369895 26.612997 42.393472 28.103216 -306.53931 0 1818600 -306.53942 -306.53942 1.182621 0.36058289 1.7952871 1.3919931 -306.53942 0 1818700 -306.53942 -306.53942 0.11332938 0.69447536 0.55129129 -0.90577852 -306.53942 0 1818800 -306.53942 -306.53942 0.2000091 0.058905912 0.22875998 0.31236142 -306.53942 0 1818900 -306.53942 -306.53942 0.029962453 0.0086510569 0.033400358 0.047835943 -306.53942 0 1819000 -306.53942 -306.53942 0.0017122272 -0.0060337725 0.003598014 0.0075724402 -306.53942 0 1819100 -306.53942 -306.53942 0.0011526678 0.0010171968 0.0013668928 0.0010739138 -306.53942 0 1819200 -306.53942 -306.53942 1.1210511e-05 -0.00010631644 4.7443819e-05 9.2504157e-05 -306.53942 0 1819243 -306.53942 -306.53942 2.0657963e-08 8.4911002e-07 1.2698444e-06 -2.0569805e-06 -306.53942 0 Loop time of 1.0529 on 1 procs for 778 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 = -306.538122729 -306.53942395 -306.53942395 Force two-norm initial, final = 0.531495 3.10719e-09 Force max component initial, final = 0.437941 2.43182e-09 Final line search alpha, max atom move = 1 2.43182e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86937 | 0.86937 | 0.86937 | 0.0 | 82.57 Neigh | 0.048499 | 0.048499 | 0.048499 | 0.0 | 4.61 Comm | 0.042803 | 0.042803 | 0.042803 | 0.0 | 4.07 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.07 Other | | 0.09131 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1819243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819243 -306.50965 -306.50965 147.63351 128.54884 16.736011 297.61567 -306.50965 0 1819300 -306.51029 -306.51029 -5.4947227 -3.9189532 0.54750752 -13.112723 -306.51029 0 1819400 -306.51034 -306.51034 -0.077950702 0.3552629 -0.5022041 -0.086910902 -306.51034 0 1819500 -306.51034 -306.51034 -0.13325472 -0.14540943 -0.17427786 -0.080076871 -306.51034 0 1819600 -306.51034 -306.51034 -0.014418343 0.037233602 0.29418052 -0.37466916 -306.51034 0 1819700 -306.51034 -306.51034 0.02697007 0.031832514 0.030981967 0.018095728 -306.51034 0 1819795 -306.51034 -306.51034 -0.0052410762 -0.006861304 -0.0072454036 -0.001616521 -306.51034 0 Loop time of 0.597032 on 1 procs for 552 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 = -306.509652394 -306.510341181 -306.510341181 Force two-norm initial, final = 0.387833 1.75178e-05 Force max component initial, final = 0.351972 8.57221e-06 Final line search alpha, max atom move = 1 8.57221e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49965 | 0.49965 | 0.49965 | 0.0 | 83.69 Neigh | 0.032186 | 0.032186 | 0.032186 | 0.0 | 5.39 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 2.74 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.09 Other | | 0.04816 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819795 -306.48981 -306.48981 65.120334 -8.4119878 2.0255636 201.74743 -306.48981 0 1819800 -306.48988 -306.48988 86.172992 59.37338 20.861548 178.28405 -306.48988 0 1819900 -306.49005 -306.49005 -0.5390187 -0.36002211 -0.68216686 -0.57486713 -306.49005 0 1820000 -306.49006 -306.49006 -0.062668017 -0.12096339 0.06402762 -0.13106828 -306.49006 0 1820100 -306.49006 -306.49006 -0.027034442 -0.033527488 -0.019039908 -0.028535929 -306.49006 0 1820200 -306.49006 -306.49006 0.01621858 -0.015932802 0.021468666 0.043119877 -306.49006 0 1820300 -306.49006 -306.49006 0.00031030842 -0.00015223548 0.00049766881 0.00058549194 -306.49006 0 1820400 -306.49006 -306.49006 -2.5966864e-07 6.6000905e-06 -2.2744776e-06 -5.1046188e-06 -306.49006 0 1820500 -306.49006 -306.49006 2.0852375e-08 1.2035602e-08 9.1775247e-08 -4.1253725e-08 -306.49006 0 1820600 -306.49006 -306.49006 -2.4594892e-09 -2.2367538e-09 -1.4524506e-09 -3.6892631e-09 -306.49006 0 1820700 -306.49006 -306.49006 -4.5659031e-10 4.3268936e-10 -1.2129601e-09 -5.8950013e-10 -306.49006 0 1820702 -306.49006 -306.49006 2.633406e-09 2.0155629e-09 3.2112557e-09 2.6733993e-09 -306.49006 0 Loop time of 1.28995 on 1 procs for 907 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 = -306.489808608 -306.490055704 -306.490055704 Force two-norm initial, final = 0.240199 5.69704e-12 Force max component initial, final = 0.23865 3.7994e-12 Final line search alpha, max atom move = 1 3.7994e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 78.73 Neigh | 0.067542 | 0.067542 | 0.067542 | 0.0 | 5.24 Comm | 0.066714 | 0.066714 | 0.066714 | 0.0 | 5.17 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.07 Other | | 0.1391 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1820702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820702 -306.47844 -306.47844 -30.230306 -158.70652 -11.935444 79.951044 -306.47844 0 1820800 -306.4786 -306.4786 0.057287059 0.15170569 0.12591623 -0.10576074 -306.4786 0 1820900 -306.4786 -306.4786 -0.10387078 0.4236101 -0.17585952 -0.55936292 -306.4786 0 1821000 -306.4786 -306.4786 0.65879329 0.62578821 0.66123263 0.68935905 -306.4786 0 1821081 -306.4786 -306.4786 -0.018444602 -0.039934294 0.048382767 -0.06378228 -306.4786 0 Loop time of 0.543899 on 1 procs for 379 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.478437906 -306.478598518 -306.478598518 Force two-norm initial, final = 0.214991 0.000107908 Force max component initial, final = 0.187758 7.54419e-05 Final line search alpha, max atom move = 1 7.54419e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45701 | 0.45701 | 0.45701 | 0.0 | 84.02 Neigh | 0.0078263 | 0.0078263 | 0.0078263 | 0.0 | 1.44 Comm | 0.042706 | 0.042706 | 0.042706 | 0.0 | 7.85 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.07 Other | | 0.03589 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 1821081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821081 -306.47509 -306.47509 -122.65233 -292.24551 -24.783035 -50.928452 -306.47509 0 1821100 -306.4756 -306.4756 42.426957 4.717103 65.396601 57.167167 -306.4756 0 1821200 -306.47564 -306.47564 1.5706494 2.4301671 1.5531376 0.72864341 -306.47564 0 1821300 -306.47564 -306.47564 1.5650935 2.1345081 1.4708711 1.0899012 -306.47564 0 1821400 -306.47565 -306.47565 0.34064162 -0.0070263322 0.56045948 0.46849171 -306.47565 0 1821500 -306.47565 -306.47565 0.030381801 -0.091814996 0.49243508 -0.30947468 -306.47565 0 1821600 -306.47565 -306.47565 -0.11816094 -0.24161725 -0.1066609 -0.0062046724 -306.47565 0 1821690 -306.47565 -306.47565 0.00059657641 -0.00069992094 0.0011462683 0.0013433818 -306.47565 0 Loop time of 0.634106 on 1 procs for 609 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475087352 -306.475646121 -306.475646121 Force two-norm initial, final = 0.36048 4.48191e-06 Force max component initial, final = 0.345726 1.58888e-06 Final line search alpha, max atom move = 1 1.58888e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54263 | 0.54263 | 0.54263 | 0.0 | 85.57 Neigh | 0.015229 | 0.015229 | 0.015229 | 0.0 | 2.40 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 2.79 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.11 Other | | 0.05774 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 1821690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821690 -306.47956 -306.47956 -194.71068 -377.47281 -36.594534 -170.06469 -306.47956 0 1821700 -306.48049 -306.48049 -15.345393 121.68459 -147.50611 -20.214658 -306.48049 0 1821800 -306.48088 -306.48088 24.143166 27.864684 26.311463 18.253353 -306.48088 0 1821900 -306.48089 -306.48089 1.2120434 3.4994227 0.26438143 -0.12767393 -306.48089 0 1822000 -306.48089 -306.48089 0.53403447 0.42044099 1.1934988 -0.011836348 -306.48089 0 1822100 -306.48089 -306.48089 -0.13212092 0.1187333 -0.78132701 0.26623097 -306.48089 0 1822200 -306.48089 -306.48089 0.011335647 0.017299377 -0.014084562 0.030792128 -306.48089 0 1822300 -306.48089 -306.48089 0.0051739581 -0.0025259574 0.0054455298 0.012602302 -306.48089 0 1822400 -306.48089 -306.48089 5.3734854e-05 -0.00027634449 -0.00010309401 0.00054064306 -306.48089 0 1822500 -306.48089 -306.48089 0.00043080822 0.00047429633 0.00042630145 0.00039182689 -306.48089 0 1822600 -306.48089 -306.48089 -1.2838018e-07 -1.3978543e-06 1.3398885e-06 -3.2717475e-07 -306.48089 0 1822700 -306.48089 -306.48089 4.1112702e-09 1.158842e-08 -1.9168155e-09 2.662206e-09 -306.48089 0 1822781 -306.48089 -306.48089 1.7745322e-09 1.196916e-09 8.6588903e-10 3.2607916e-09 -306.48089 0 Loop time of 1.33061 on 1 procs for 1091 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 = -306.479563939 -306.480891622 -306.480891622 Force two-norm initial, final = 0.502902 4.33577e-12 Force max component initial, final = 0.446453 3.85604e-12 Final line search alpha, max atom move = 1 3.85604e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 85.88 Neigh | 0.032832 | 0.032832 | 0.032832 | 0.0 | 2.47 Comm | 0.032718 | 0.032718 | 0.032718 | 0.0 | 2.46 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.09 Other | | 0.1208 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1822781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822781 -306.49146 -306.49146 -234.77662 -395.98428 -47.222062 -261.12353 -306.49146 0 1822800 -306.4931 -306.4931 -52.743676 -76.145695 -20.751021 -61.334313 -306.4931 0 1822900 -306.49352 -306.49352 -10.974408 9.8474172 -38.28439 -4.486252 -306.49352 0 1823000 -306.49354 -306.49354 0.91562289 1.3863437 0.42680613 0.93371883 -306.49354 0 1823100 -306.49354 -306.49354 0.88527745 1.245571 1.5156721 -0.1054107 -306.49354 0 1823200 -306.49354 -306.49354 0.14495019 0.21293581 0.92510433 -0.70318958 -306.49354 0 1823300 -306.49354 -306.49354 -0.00058280711 -0.010358082 -0.0029297001 0.011539361 -306.49354 0 1823400 -306.49354 -306.49354 0.00027025113 0.0014184843 0.00038495354 -0.00099268448 -306.49354 0 1823428 -306.49354 -306.49354 -6.5742543e-05 -7.4406561e-05 -6.7783481e-05 -5.5037586e-05 -306.49354 0 Loop time of 0.904807 on 1 procs for 647 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 = -306.491458734 -306.493544832 -306.493544832 Force two-norm initial, final = 0.577096 1.76838e-07 Force max component initial, final = 0.468175 8.79647e-08 Final line search alpha, max atom move = 1 8.79647e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72634 | 0.72634 | 0.72634 | 0.0 | 80.28 Neigh | 0.043207 | 0.043207 | 0.043207 | 0.0 | 4.78 Comm | 0.032469 | 0.032469 | 0.032469 | 0.0 | 3.59 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.07 Other | | 0.102 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1823428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823428 -306.5089 -306.5089 -232.63036 -339.86538 -56.182481 -301.84321 -306.5089 0 1823500 -306.51106 -306.51106 2.3051569 4.7149407 4.0990065 -1.8984765 -306.51106 0 1823600 -306.51118 -306.51118 -6.0532857 -7.2857342 -4.3521886 -6.5219342 -306.51118 0 1823700 -306.51118 -306.51118 1.1842143 1.4127742 0.98202837 1.1578405 -306.51118 0 1823800 -306.51118 -306.51118 0.078782596 0.091931946 0.072054783 0.072361061 -306.51118 0 1823900 -306.51118 -306.51118 -0.00064792874 -0.00072113553 -0.00065783042 -0.00056482027 -306.51118 0 1823920 -306.51118 -306.51118 1.6908184e-05 -1.0822065e-05 -7.6680408e-05 0.00013822703 -306.51118 0 Loop time of 0.661953 on 1 procs for 492 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 = -306.508901483 -306.51118432 -306.51118432 Force two-norm initial, final = 0.555671 3.5048e-07 Force max component initial, final = 0.401636 1.63353e-07 Final line search alpha, max atom move = 1 1.63353e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53768 | 0.53768 | 0.53768 | 0.0 | 81.23 Neigh | 0.058669 | 0.058669 | 0.058669 | 0.0 | 8.86 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 2.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.08 Other | | 0.04774 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1823920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823920 -306.52726 -306.52726 -182.4268 -216.61335 -61.43915 -269.2279 -306.52726 0 1824000 -306.52879 -306.52879 -0.7806297 -1.9694519 4.4071825 -4.7796197 -306.52879 0 1824100 -306.52886 -306.52886 0.74414632 0.58941894 0.73492816 0.90809187 -306.52886 0 1824200 -306.52886 -306.52886 0.4439388 0.33928219 0.66518521 0.32734902 -306.52886 0 1824300 -306.52886 -306.52886 -1.2823994 -1.4935792 -1.2266808 -1.1269382 -306.52886 0 1824400 -306.52886 -306.52886 0.010364982 0.11437434 -0.11346798 0.030188582 -306.52886 0 1824498 -306.52886 -306.52886 -0.0026501467 -0.0018077643 -0.0034871783 -0.0026554977 -306.52886 0 Loop time of 0.703434 on 1 procs for 578 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 = -306.527256374 -306.528861674 -306.528861674 Force two-norm initial, final = 0.427659 6.4553e-06 Force max component initial, final = 0.318006 4.11655e-06 Final line search alpha, max atom move = 1 4.11655e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57368 | 0.57368 | 0.57368 | 0.0 | 81.55 Neigh | 0.058623 | 0.058623 | 0.058623 | 0.0 | 8.33 Comm | 0.018048 | 0.018048 | 0.018048 | 0.0 | 2.57 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.08 Other | | 0.0524 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1824498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824498 -306.53928 -306.53928 -91.215372 -60.321285 -59.614994 -153.70984 -306.53928 0 1824500 -306.5393 -306.5393 -11.727537 -29.76097 -29.409266 23.987625 -306.5393 0 1824600 -306.53979 -306.53979 1.4034341 -0.062734841 2.0267611 2.246276 -306.53979 0 1824700 -306.53979 -306.53979 -0.045892766 -0.0085417927 0.036594198 -0.1657307 -306.53979 0 1824800 -306.53979 -306.53979 -0.10071049 -0.10044969 -0.081797419 -0.11988437 -306.53979 0 1824900 -306.53979 -306.53979 0.00056776826 -0.13077434 -0.046327075 0.17880472 -306.53979 0 1825000 -306.53979 -306.53979 0.044989457 0.059133051 0.006506618 0.069328703 -306.53979 0 1825100 -306.53979 -306.53979 0.0026122961 0.0088611114 -0.0071591612 0.0061349379 -306.53979 0 1825200 -306.53979 -306.53979 6.4540087e-05 8.9034454e-05 0.00010146161 3.1241927e-06 -306.53979 0 1825300 -306.53979 -306.53979 2.7912527e-07 4.9764553e-07 5.5152479e-07 -2.1179452e-07 -306.53979 0 1825400 -306.53979 -306.53979 1.5287995e-08 1.2810569e-08 2.2556973e-08 1.0496442e-08 -306.53979 0 1825409 -306.53979 -306.53979 1.5935734e-09 1.6327636e-09 1.4283037e-09 1.7196529e-09 -306.53979 0 Loop time of 1.30366 on 1 procs for 911 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 = -306.53928149 -306.539794779 -306.539794779 Force two-norm initial, final = 0.215808 1.01723e-11 Force max component initial, final = 0.181488 2.68155e-12 Final line search alpha, max atom move = 1 2.68155e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 82.92 Neigh | 0.035559 | 0.035559 | 0.035559 | 0.0 | 2.73 Comm | 0.027329 | 0.027329 | 0.027329 | 0.0 | 2.10 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.07 Other | | 0.1586 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 1825409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825409 -306.53759 -306.53759 11.837144 55.617961 -46.850458 26.74393 -306.53759 0 1825500 -306.53766 -306.53766 1.0234448 1.4238257 0.95370496 0.6928037 -306.53766 0 1825600 -306.53767 -306.53767 -0.33341707 -0.69772276 0.059942028 -0.36247049 -306.53767 0 1825700 -306.53767 -306.53767 -0.1427325 -0.030330815 -0.35694195 -0.040924743 -306.53767 0 1825800 -306.53767 -306.53767 -0.58788986 -0.58348342 -0.831638 -0.34854817 -306.53767 0 1825900 -306.53767 -306.53767 -0.12241271 -0.032957369 -0.22688248 -0.10739828 -306.53767 0 1826000 -306.53767 -306.53767 -0.018177777 0.0050951686 0.00037221855 -0.06000072 -306.53767 0 1826100 -306.53767 -306.53767 -0.01898528 -0.039909118 -0.0090718243 -0.0079748971 -306.53767 0 1826200 -306.53767 -306.53767 -0.00019675862 -7.8643542e-05 -0.00055263956 4.100724e-05 -306.53767 0 1826300 -306.53767 -306.53767 -0.00040307557 -0.0010688072 -0.00050160545 0.00036118597 -306.53767 0 1826400 -306.53767 -306.53767 2.8534766e-07 8.6873779e-08 4.3718823e-07 3.3198097e-07 -306.53767 0 1826500 -306.53767 -306.53767 -1.6683949e-08 -5.370996e-07 4.9029748e-07 -3.2497224e-09 -306.53767 0 1826568 -306.53767 -306.53767 2.4272667e-08 2.3554254e-08 2.8213208e-08 2.105054e-08 -306.53767 0 Loop time of 1.30331 on 1 procs for 1159 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 = -306.537592676 -306.537670694 -306.537670694 Force two-norm initial, final = 0.0943352 5.26469e-11 Force max component initial, final = 0.0656562 3.33093e-11 Final line search alpha, max atom move = 1 3.33093e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1451 | 1.1451 | 1.1451 | 0.0 | 87.86 Neigh | 0.023096 | 0.023096 | 0.023096 | 0.0 | 1.77 Comm | 0.028512 | 0.028512 | 0.028512 | 0.0 | 2.19 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.08 Other | | 0.1053 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1826568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826568 -306.51806 -306.51806 117.78167 119.78511 -8.6489884 242.20888 -306.51806 0 1826600 -306.5191 -306.5191 -26.782382 -4.2245006 -11.657299 -64.465346 -306.5191 0 1826700 -306.51923 -306.51923 0.056302531 -1.1148207 0.85068044 0.43304784 -306.51923 0 1826800 -306.51923 -306.51923 1.0685193 -0.044682961 1.3609668 1.889274 -306.51923 0 1826900 -306.51923 -306.51923 0.43321037 0.34581868 0.44182751 0.51198493 -306.51923 0 1827000 -306.51923 -306.51923 -0.011812972 -0.010128735 -0.012376537 -0.012933643 -306.51923 0 1827100 -306.51923 -306.51923 -0.0060227703 0.0088893821 -0.013588336 -0.013369357 -306.51923 0 1827178 -306.51923 -306.51923 -1.6517594e-05 -7.3434226e-05 1.9997875e-05 3.8835688e-06 -306.51923 0 Loop time of 0.677603 on 1 procs for 610 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 = -306.518059214 -306.519229905 -306.519229905 Force two-norm initial, final = 0.332555 1.42924e-07 Force max component initial, final = 0.285932 8.67147e-08 Final line search alpha, max atom move = 1 8.67147e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57421 | 0.57421 | 0.57421 | 0.0 | 84.74 Neigh | 0.020914 | 0.020914 | 0.020914 | 0.0 | 3.09 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 2.53 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.06456 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1827178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827178 -306.48294 -306.48294 219.6042 161.51165 49.179696 448.12126 -306.48294 0 1827200 -306.48585 -306.48585 25.332414 25.815819 37.480087 12.701335 -306.48585 0 1827300 -306.48679 -306.48679 34.200936 35.99995 14.394018 52.208841 -306.48679 0 1827400 -306.48681 -306.48681 0.80617125 0.53827068 1.0682349 0.81200813 -306.48681 0 1827500 -306.48681 -306.48681 0.70575574 0.31437397 1.3303331 0.47256011 -306.48681 0 1827600 -306.48681 -306.48681 -0.40670612 -0.30124256 -0.50091074 -0.41796506 -306.48681 0 1827700 -306.48681 -306.48681 0.08741411 0.18586497 0.1335426 -0.057165242 -306.48681 0 1827800 -306.48681 -306.48681 0.021670026 -0.085273932 0.048632533 0.10165148 -306.48681 0 1827833 -306.48681 -306.48681 -0.012971326 -0.036601576 -0.0041784845 0.0018660833 -306.48681 0 Loop time of 0.966156 on 1 procs for 655 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.482943973 -306.486810489 -306.486810489 Force two-norm initial, final = 0.591058 5.11228e-05 Force max component initial, final = 0.529157 4.32481e-05 Final line search alpha, max atom move = 1 4.32481e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82276 | 0.82276 | 0.82276 | 0.0 | 85.16 Neigh | 0.054038 | 0.054038 | 0.054038 | 0.0 | 5.59 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 2.03 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.06897 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827833 -306.44074 -306.44074 291.10772 179.42155 105.20541 588.69622 -306.44074 0 1827900 -306.44695 -306.44695 11.064638 -24.836546 48.699056 9.3314048 -306.44695 0 1828000 -306.44762 -306.44762 -4.9552484 -6.3192941 -3.8073174 -4.7391336 -306.44762 0 1828100 -306.44763 -306.44763 -1.738756 -1.6621174 -1.1448067 -2.4093439 -306.44763 0 1828200 -306.44763 -306.44763 4.2398306 3.6810104 5.9559004 3.082581 -306.44763 0 1828300 -306.44763 -306.44763 -0.19059496 -0.17426227 -0.23582664 -0.16169598 -306.44763 0 1828400 -306.44763 -306.44763 0.00039519767 0.0022464436 -0.0023587224 0.0012978719 -306.44763 0 1828500 -306.44763 -306.44763 -0.00011719515 -0.00011220699 -0.00013067659 -0.00010870187 -306.44763 0 1828600 -306.44763 -306.44763 7.8766007e-08 1.3831024e-07 1.4693213e-07 -4.8944349e-08 -306.44763 0 1828677 -306.44763 -306.44763 1.5696677e-09 3.634395e-09 -4.002642e-10 1.4748723e-09 -306.44763 0 Loop time of 0.872198 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.440744513 -306.447628939 -306.447628939 Force two-norm initial, final = 0.773741 8.24242e-12 Force max component initial, final = 0.695505 4.29764e-12 Final line search alpha, max atom move = 1 4.29764e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71627 | 0.71627 | 0.71627 | 0.0 | 82.12 Neigh | 0.053413 | 0.053413 | 0.053413 | 0.0 | 6.12 Comm | 0.026607 | 0.026607 | 0.026607 | 0.0 | 3.05 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.10 Other | | 0.07491 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 117 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828677 -306.40097 -306.40097 318.64033 177.87851 145.69513 632.34734 -306.40097 0 1828700 -306.40779 -306.40779 -73.956929 -237.06988 42.406501 -27.20741 -306.40779 0 1828800 -306.40927 -306.40927 -18.959 -42.420381 5.3526881 -19.809307 -306.40927 0 1828900 -306.40943 -306.40943 -1.1036208 -9.1311872 8.9208406 -3.1005158 -306.40943 0 1829000 -306.40943 -306.40943 -0.62869449 -0.31280764 -1.022174 -0.55110184 -306.40943 0 1829100 -306.40943 -306.40943 -0.038647685 0.076102667 -0.38046138 0.18841566 -306.40943 0 1829200 -306.40943 -306.40943 0.0051569627 -0.053094176 0.041521616 0.027043448 -306.40943 0 1829300 -306.40943 -306.40943 0.00024903487 -0.00093660788 0.0015309321 0.00015278036 -306.40943 0 1829346 -306.40943 -306.40943 8.8966804e-05 7.5545287e-06 0.00018533831 7.4007578e-05 -306.40943 0 Loop time of 0.943538 on 1 procs for 669 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 = -306.400972862 -306.409428994 -306.409428994 Force two-norm initial, final = 0.839164 2.77026e-07 Force max component initial, final = 0.747581 2.1927e-07 Final line search alpha, max atom move = 1 2.1927e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70484 | 0.70484 | 0.70484 | 0.0 | 74.70 Neigh | 0.080666 | 0.080666 | 0.080666 | 0.0 | 8.55 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 2.45 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.07 Other | | 0.1341 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1829346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829346 -306.36867 -306.36867 306.41996 161.99001 165.44901 591.82086 -306.36867 0 1829400 -306.3764 -306.3764 -16.76801 -16.3806 -16.947925 -16.975506 -306.3764 0 1829500 -306.37678 -306.37678 1.3120684 -8.1858037 7.2588729 4.863136 -306.37678 0 1829600 -306.37679 -306.37679 2.0476494 2.5693995 1.6639461 1.9096027 -306.37679 0 1829700 -306.3768 -306.3768 0.0028993255 0.04705415 -0.098756299 0.060400125 -306.3768 0 1829800 -306.3768 -306.3768 0.0015948985 0.0013471184 0.0028517047 0.00058587242 -306.3768 0 1829811 -306.3768 -306.3768 -0.0012357963 -0.0011391139 -0.0015644513 -0.0010038238 -306.3768 0 Loop time of 0.561602 on 1 procs for 465 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 = -306.36867011 -306.376795995 -306.376795995 Force two-norm initial, final = 0.800313 2.8065e-06 Force max component initial, final = 0.700174 1.85197e-06 Final line search alpha, max atom move = 1 1.85197e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4332 | 0.4332 | 0.4332 | 0.0 | 77.14 Neigh | 0.045185 | 0.045185 | 0.045185 | 0.0 | 8.05 Comm | 0.022474 | 0.022474 | 0.022474 | 0.0 | 4.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.08 Other | | 0.06021 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829811 -306.34418 -306.34418 271.25566 137.30505 166.18144 510.2805 -306.34418 0 1829900 -306.35092 -306.35092 -16.174631 -28.884433 -1.7916955 -17.847765 -306.35092 0 1830000 -306.35097 -306.35097 -0.39955149 -0.60580508 -0.28008898 -0.3127604 -306.35097 0 1830100 -306.35097 -306.35097 0.18719813 0.15051983 0.29740601 0.11366856 -306.35097 0 1830200 -306.35097 -306.35097 -0.011631782 -0.016394695 -0.013045955 -0.0054546969 -306.35097 0 1830300 -306.35097 -306.35097 -4.9582649e-06 -5.8920401e-05 1.8387325e-05 2.5658281e-05 -306.35097 0 1830400 -306.35097 -306.35097 1.7338317e-09 1.6832639e-08 6.2741651e-08 -7.4372794e-08 -306.35097 0 1830446 -306.35097 -306.35097 -5.198331e-07 -5.608768e-07 -4.5120797e-07 -5.4741453e-07 -306.35097 0 Loop time of 0.660612 on 1 procs for 635 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 = -306.34417616 -306.350973439 -306.350973439 Force two-norm initial, final = 0.706766 1.07328e-09 Force max component initial, final = 0.604105 6.64456e-10 Final line search alpha, max atom move = 1 6.64456e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55877 | 0.55877 | 0.55877 | 0.0 | 84.58 Neigh | 0.02916 | 0.02916 | 0.02916 | 0.0 | 4.41 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 2.48 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.09 Other | | 0.05561 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1830446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830446 -306.32617 -306.32617 230.29312 110.55907 152.24411 428.07618 -306.32617 0 1830500 -306.33129 -306.33129 -23.496633 -39.407448 5.6082088 -36.690658 -306.33129 0 1830600 -306.3315 -306.3315 -4.9065203 -5.5233045 -4.8124799 -4.3837766 -306.3315 0 1830700 -306.33151 -306.33151 -0.099797585 -0.46125219 0.033602305 0.12825713 -306.33151 0 1830800 -306.33151 -306.33151 -0.052866 -0.055419587 -0.061067386 -0.042111026 -306.33151 0 1830900 -306.33151 -306.33151 0.010362967 0.0089225399 0.010043366 0.012122996 -306.33151 0 1831000 -306.33151 -306.33151 -0.00035060255 -0.00020556189 0.0008999774 -0.0017462232 -306.33151 0 1831100 -306.33151 -306.33151 1.480324e-06 -1.444793e-06 3.0216996e-06 2.8640653e-06 -306.33151 0 1831200 -306.33151 -306.33151 1.3966116e-08 -1.2354896e-07 1.0289385e-06 -8.6349122e-07 -306.33151 0 1831298 -306.33151 -306.33151 -1.7046879e-08 -1.4156875e-08 -1.8070482e-08 -1.8913279e-08 -306.33151 0 Loop time of 0.779393 on 1 procs for 852 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 = -306.326165571 -306.331510199 -306.331510199 Force two-norm initial, final = 0.605111 3.52875e-11 Force max component initial, final = 0.50707 2.24046e-11 Final line search alpha, max atom move = 1 2.24046e-11 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64045 | 0.64045 | 0.64045 | 0.0 | 82.17 Neigh | 0.052788 | 0.052788 | 0.052788 | 0.0 | 6.77 Comm | 0.022501 | 0.022501 | 0.022501 | 0.0 | 2.89 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.11 Other | | 0.06264 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831298 -306.31336 -306.31336 199.30699 100.06511 127.88076 369.97512 -306.31336 0 1831300 -306.31356 -306.31356 -18.143214 81.590223 55.035211 -191.05508 -306.31356 0 1831400 -306.31751 -306.31751 -0.27728306 -1.6716669 -4.952005 5.7918227 -306.31751 0 1831500 -306.31751 -306.31751 -0.023349923 -0.10121344 0.24865744 -0.21749377 -306.31751 0 1831600 -306.31751 -306.31751 -0.080868094 -0.22633561 0.072727293 -0.088995969 -306.31751 0 1831700 -306.31751 -306.31751 -2.4790176e-05 -8.5282194e-05 -0.0008051161 0.00081602777 -306.31751 0 1831800 -306.31751 -306.31751 -1.9033898e-06 -7.9582596e-06 8.2077554e-06 -5.9596653e-06 -306.31751 0 1831900 -306.31751 -306.31751 -8.9466399e-09 2.3078154e-09 -6.185983e-09 -2.2961752e-08 -306.31751 0 1832000 -306.31751 -306.31751 4.7786981e-09 4.3071488e-09 1.0704292e-08 -6.7534669e-10 -306.31751 0 1832010 -306.31751 -306.31751 3.1488417e-10 -2.7892649e-09 2.6416639e-09 1.0922534e-09 -306.31751 0 Loop time of 0.644293 on 1 procs for 712 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 = -306.313363524 -306.31751336 -306.31751336 Force two-norm initial, final = 0.527107 5.02151e-12 Force max component initial, final = 0.438451 3.30693e-12 Final line search alpha, max atom move = 1 3.30693e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54006 | 0.54006 | 0.54006 | 0.0 | 83.82 Neigh | 0.030476 | 0.030476 | 0.030476 | 0.0 | 4.73 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 2.97 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.11 Other | | 0.0538 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832010 -306.30471 -306.30471 185.79163 117.59303 96.814883 342.96698 -306.30471 0 1832100 -306.30791 -306.30791 -7.6327232 -16.333414 -17.840616 11.275861 -306.30791 0 1832200 -306.30798 -306.30798 -0.14140775 -1.6643416 1.6231069 -0.38298855 -306.30798 0 1832300 -306.30798 -306.30798 -0.0021485409 0.0086241634 -0.0012091977 -0.013860588 -306.30798 0 1832400 -306.30798 -306.30798 -3.4609506e-05 -0.0013345964 0.0018127017 -0.00058193382 -306.30798 0 1832500 -306.30798 -306.30798 9.6883886e-05 6.8077819e-05 2.4545286e-05 0.00019802855 -306.30798 0 1832519 -306.30798 -306.30798 -4.625465e-05 -4.9449317e-05 -3.901702e-05 -5.0297612e-05 -306.30798 0 Loop time of 0.525322 on 1 procs for 509 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 = -306.30470522 -306.307978332 -306.307978332 Force two-norm initial, final = 0.486391 9.9413e-08 Force max component initial, final = 0.406605 5.9635e-08 Final line search alpha, max atom move = 1 5.9635e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42233 | 0.42233 | 0.42233 | 0.0 | 80.39 Neigh | 0.030568 | 0.030568 | 0.030568 | 0.0 | 5.82 Comm | 0.014167 | 0.014167 | 0.014167 | 0.0 | 2.70 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.09 Other | | 0.0577 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832519 -306.29937 -306.29937 177.67989 138.85249 62.131142 332.05604 -306.29937 0 1832600 -306.3019 -306.3019 -11.447384 -4.9915872 -17.544362 -11.806204 -306.3019 0 1832700 -306.30193 -306.30193 -0.30582986 -0.12412981 -0.50202906 -0.29133073 -306.30193 0 1832800 -306.30193 -306.30193 0.0045717149 0.047419935 0.12056059 -0.15426538 -306.30193 0 1832900 -306.30193 -306.30193 1.9543022e-05 0.00026908443 0.00028626352 -0.00049671889 -306.30193 0 1833000 -306.30193 -306.30193 -4.0658365e-07 -1.801847e-08 -6.390957e-08 -1.1378229e-06 -306.30193 0 1833061 -306.30193 -306.30193 -3.6153181e-09 1.8268601e-07 -2.8776009e-07 9.4228126e-08 -306.30193 0 Loop time of 1.05769 on 1 procs for 542 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 = -306.299366704 -306.301929726 -306.301929726 Force two-norm initial, final = 0.465794 4.60086e-10 Force max component initial, final = 0.393812 3.41398e-10 Final line search alpha, max atom move = 1 3.41398e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87826 | 0.87826 | 0.87826 | 0.0 | 83.04 Neigh | 0.061088 | 0.061088 | 0.061088 | 0.0 | 5.78 Comm | 0.028269 | 0.028269 | 0.028269 | 0.0 | 2.67 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.08943 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 1833061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833061 -306.29645 -306.29645 154.93792 137.03407 25.8467 301.93299 -306.29645 0 1833100 -306.29821 -306.29821 -6.7397503 -10.336912 3.8146633 -13.697002 -306.29821 0 1833200 -306.29827 -306.29827 10.304962 13.031279 5.3866989 12.496907 -306.29827 0 1833300 -306.29827 -306.29827 -1.4119809 -0.61801389 -1.3098848 -2.3080439 -306.29827 0 1833400 -306.29827 -306.29827 -0.18999036 -0.70896942 0.14080747 -0.0018091416 -306.29827 0 1833500 -306.29827 -306.29827 -0.1065011 -0.11761971 -0.10025325 -0.10163034 -306.29827 0 1833506 -306.29827 -306.29827 -0.01930179 -0.016828812 -0.015238493 -0.025838064 -306.29827 0 Loop time of 0.667936 on 1 procs for 445 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 = -306.296445261 -306.298270983 -306.298270983 Force two-norm initial, final = 0.419601 4.71715e-05 Force max component initial, final = 0.358209 3.06551e-05 Final line search alpha, max atom move = 1 3.06551e-05 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51858 | 0.51858 | 0.51858 | 0.0 | 77.64 Neigh | 0.048906 | 0.048906 | 0.048906 | 0.0 | 7.32 Comm | 0.011783 | 0.011783 | 0.011783 | 0.0 | 1.76 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.06 Other | | 0.08816 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 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 : 1833506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833506 -306.29444 -306.29444 113.87914 107.49105 -7.9563653 242.10275 -306.29444 0 1833600 -306.29554 -306.29554 -4.5032772 -8.7143655 1.8801057 -6.6755717 -306.29554 0 1833700 -306.29555 -306.29555 0.6231639 0.50109969 0.65459132 0.7138007 -306.29555 0 1833800 -306.29555 -306.29555 0.69547707 0.93723519 0.53865166 0.61054435 -306.29555 0 1833900 -306.29555 -306.29555 -0.049187054 -0.042366436 -0.062402229 -0.042792497 -306.29555 0 1834000 -306.29555 -306.29555 5.2647325e-05 -0.00055728855 0.00038622473 0.00032900579 -306.29555 0 1834038 -306.29555 -306.29555 -0.00011621398 -0.0006965884 -0.00049438755 0.00084233403 -306.29555 0 Loop time of 0.447322 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.29443716 -306.295551239 -306.295551239 Force two-norm initial, final = 0.333872 1.47085e-06 Force max component initial, final = 0.28731 9.99634e-07 Final line search alpha, max atom move = 1 9.99634e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37961 | 0.37961 | 0.37961 | 0.0 | 84.86 Neigh | 0.018435 | 0.018435 | 0.018435 | 0.0 | 4.12 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 2.78 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.10 Other | | 0.03633 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834038 -306.29209 -306.29209 73.092656 71.964344 -32.603419 179.91704 -306.29209 0 1834100 -306.29267 -306.29267 2.3939973 1.1764933 4.3470822 1.6584163 -306.29267 0 1834200 -306.29268 -306.29268 0.083894783 -0.17191017 0.43490932 -0.011314806 -306.29268 0 1834300 -306.29269 -306.29269 -0.39335402 -0.60657037 -0.43993163 -0.13356005 -306.29269 0 1834400 -306.29269 -306.29269 0.029811309 -0.061819658 -0.11131909 0.26257268 -306.29269 0 1834500 -306.29269 -306.29269 -9.2834399e-06 6.6237071e-05 -3.0258944e-05 -6.3828446e-05 -306.29269 0 1834600 -306.29269 -306.29269 -7.2394946e-06 -3.2281241e-05 1.1056996e-05 -4.9423868e-07 -306.29269 0 1834700 -306.29269 -306.29269 -3.6392793e-07 -1.995361e-08 -6.7516711e-07 -3.9666306e-07 -306.29269 0 1834751 -306.29269 -306.29269 1.1800561e-09 3.9788584e-10 2.0139637e-09 1.1283188e-09 -306.29269 0 Loop time of 1.08387 on 1 procs for 713 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 = -306.292086243 -306.29268532 -306.29268532 Force two-norm initial, final = 0.24743 1.04992e-11 Force max component initial, final = 0.213558 2.39108e-12 Final line search alpha, max atom move = 1 2.39108e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89543 | 0.89543 | 0.89543 | 0.0 | 82.61 Neigh | 0.019204 | 0.019204 | 0.019204 | 0.0 | 1.77 Comm | 0.058388 | 0.058388 | 0.058388 | 0.0 | 5.39 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.06 Other | | 0.1101 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 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 : 1834751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834751 -306.28934 -306.28934 42.106629 47.108526 -44.797891 124.00925 -306.28934 0 1834800 -306.28961 -306.28961 -0.99683939 -2.3281768 0.32761662 -0.98995801 -306.28961 0 1834900 -306.28962 -306.28962 -0.3805041 -0.33719748 -0.5239316 -0.28038323 -306.28962 0 1835000 -306.28962 -306.28962 0.0011677225 -0.0058408279 0.011784556 -0.0024405607 -306.28962 0 1835035 -306.28962 -306.28962 -0.022392494 -0.056959698 0.0064568857 -0.01667467 -306.28962 0 Loop time of 0.247578 on 1 procs for 284 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.289342606 -306.289616288 -306.289616288 Force two-norm initial, final = 0.175219 7.09716e-05 Force max component initial, final = 0.147217 6.76209e-05 Final line search alpha, max atom move = 1 6.76209e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21128 | 0.21128 | 0.21128 | 0.0 | 85.34 Neigh | 0.0079854 | 0.0079854 | 0.0079854 | 0.0 | 3.23 Comm | 0.0071678 | 0.0071678 | 0.0071678 | 0.0 | 2.90 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.10 Other | | 0.02085 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1835035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835035 -306.28713 -306.28713 20.0648 36.976287 -45.937295 69.155407 -306.28713 0 1835100 -306.28722 -306.28722 0.66106523 0.87548162 0.47746605 0.63024803 -306.28722 0 1835200 -306.28722 -306.28722 -0.029630477 0.018382207 -0.085845916 -0.021427722 -306.28722 0 1835300 -306.28722 -306.28722 -0.0018652223 -0.0013403931 0.00059396365 -0.0048492374 -306.28722 0 1835305 -306.28722 -306.28722 0.0020704451 0.002317559 0.0050502542 -0.0011564779 -306.28722 0 Loop time of 0.248492 on 1 procs for 270 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 = -306.287132366 -306.287217387 -306.287217387 Force two-norm initial, final = 0.112046 1.42825e-05 Force max component initial, final = 0.0821044 5.99662e-06 Final line search alpha, max atom move = 1 5.99662e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21109 | 0.21109 | 0.21109 | 0.0 | 84.95 Neigh | 0.0098667 | 0.0098667 | 0.0098667 | 0.0 | 3.97 Comm | 0.0070398 | 0.0070398 | 0.0070398 | 0.0 | 2.83 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.10 Other | | 0.02019 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1835305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835305 -306.28674 -306.28674 2.3865106 37.289987 -40.440261 10.309807 -306.28674 0 1835400 -306.28675 -306.28675 0.025878042 -0.29819089 0.19286037 0.18296464 -306.28675 0 1835468 -306.28675 -306.28675 0.022741015 0.022893739 0.020361904 0.024967401 -306.28675 0 Loop time of 0.318285 on 1 procs for 163 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.286739428 -306.286747935 -306.286747935 Force two-norm initial, final = 0.0669267 5.35849e-05 Force max component initial, final = 0.0480145 2.96435e-05 Final line search alpha, max atom move = 1 2.96435e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27453 | 0.27453 | 0.27453 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 5.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.05 Other | | 0.02656 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1835468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835468 -306.2885 -306.2885 -17.543514 36.111304 -33.005007 -55.736841 -306.2885 0 1835500 -306.28855 -306.28855 -1.2225798 -4.0712518 5.6046748 -5.2011625 -306.28855 0 1835600 -306.28855 -306.28855 -0.0027404379 0.019026495 -0.071773045 0.044525236 -306.28855 0 1835700 -306.28855 -306.28855 -0.0032206123 -0.0080145871 0.0065822292 -0.008229479 -306.28855 0 1835800 -306.28855 -306.28855 -0.010483533 -0.0083099914 -0.012092183 -0.011048425 -306.28855 0 1835900 -306.28855 -306.28855 1.4257379e-07 -3.782466e-06 -3.5856805e-06 7.7958678e-06 -306.28855 0 1836000 -306.28855 -306.28855 1.1655404e-09 2.4354634e-09 -1.2827925e-09 2.3439504e-09 -306.28855 0 1836003 -306.28855 -306.28855 8.4828766e-10 4.2131459e-09 1.3532581e-09 -3.0215411e-09 -306.28855 0 Loop time of 0.536732 on 1 procs for 535 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 = -306.288501596 -306.288550791 -306.288550791 Force two-norm initial, final = 0.0906207 1.54444e-11 Force max component initial, final = 0.0661764 5.00176e-12 Final line search alpha, max atom move = 1 5.00176e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4637 | 0.4637 | 0.4637 | 0.0 | 86.39 Neigh | 0.0081203 | 0.0081203 | 0.0081203 | 0.0 | 1.51 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 2.34 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.05177 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1836003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836003 -306.29139 -306.29139 -47.874664 17.295727 -29.151901 -131.76782 -306.29139 0 1836100 -306.29162 -306.29162 4.0218499 3.3267252 3.6041666 5.1346579 -306.29162 0 1836200 -306.29162 -306.29162 -0.45768789 0.093681766 -0.53041064 -0.93633478 -306.29162 0 1836300 -306.29162 -306.29162 -0.30322814 -0.82254112 -0.26405179 0.17690848 -306.29162 0 1836400 -306.29162 -306.29162 0.0015280947 -0.0018838719 0.0042123953 0.0022557608 -306.29162 0 1836500 -306.29162 -306.29162 0.0004894295 0.00042907149 0.00050945562 0.00052976139 -306.29162 0 1836600 -306.29162 -306.29162 7.02088e-06 2.3994934e-06 -4.6569084e-06 2.3320055e-05 -306.29162 0 1836700 -306.29162 -306.29162 1.4504874e-07 1.8183639e-06 -1.4583831e-06 7.5165438e-08 -306.29162 0 1836800 -306.29162 -306.29162 2.4320164e-10 -1.597851e-09 -8.0863648e-10 3.1360924e-09 -306.29162 0 1836812 -306.29162 -306.29162 5.9481608e-09 2.0364385e-08 -1.5263669e-08 1.2743767e-08 -306.29162 0 Loop time of 0.914852 on 1 procs for 809 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 = -306.291386906 -306.291623168 -306.291623168 Force two-norm initial, final = 0.16819 3.47812e-11 Force max component initial, final = 0.156443 2.41742e-11 Final line search alpha, max atom move = 1 2.41742e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78783 | 0.78783 | 0.78783 | 0.0 | 86.12 Neigh | 0.0095437 | 0.0095437 | 0.0095437 | 0.0 | 1.04 Comm | 0.046371 | 0.046371 | 0.046371 | 0.0 | 5.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.07017 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1836812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836812 -306.29442 -306.29442 -90.411201 -20.452442 -32.414551 -218.36661 -306.29442 0 1836900 -306.29504 -306.29504 2.2819976 0.13690788 1.8898472 4.8192376 -306.29504 0 1837000 -306.29504 -306.29504 0.16055033 0.33912626 0.05733437 0.085190349 -306.29504 0 1837100 -306.29504 -306.29504 0.19852364 0.36471744 0.29128063 -0.060427151 -306.29504 0 1837200 -306.29504 -306.29504 0.11606617 0.34317365 0.47574686 -0.47072199 -306.29504 0 1837300 -306.29504 -306.29504 0.0074670791 0.034619866 -0.011917477 -0.00030115153 -306.29504 0 1837400 -306.29504 -306.29504 0.039970977 0.052388357 0.02877883 0.038745745 -306.29504 0 1837470 -306.29504 -306.29504 0.0016979406 0.0028800796 -0.00022898188 0.002442724 -306.29504 0 Loop time of 0.616252 on 1 procs for 658 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 = -306.294417853 -306.295043449 -306.295043449 Force two-norm initial, final = 0.273481 1.57662e-05 Force max component initial, final = 0.259234 4.53355e-06 Final line search alpha, max atom move = 1 4.53355e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52514 | 0.52514 | 0.52514 | 0.0 | 85.21 Neigh | 0.017457 | 0.017457 | 0.017457 | 0.0 | 2.83 Comm | 0.018489 | 0.018489 | 0.018489 | 0.0 | 3.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.05445 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 1837470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837470 -306.2976 -306.2976 -145.71004 -74.33866 -46.315829 -316.47563 -306.2976 0 1837500 -306.29876 -306.29876 23.269682 49.85108 3.4650198 16.492946 -306.29876 0 1837600 -306.29891 -306.29891 -0.03169206 0.16359185 0.016279615 -0.27494765 -306.29891 0 1837700 -306.29891 -306.29891 -0.055769909 0.25236404 -0.011368835 -0.40830493 -306.29891 0 1837800 -306.29891 -306.29891 -0.036090461 0.029935694 -0.2717938 0.13358673 -306.29891 0 1837900 -306.29891 -306.29891 0.11090317 0.10277503 0.12423922 0.10569526 -306.29891 0 1838000 -306.29891 -306.29891 0.00066153671 0.0031938896 0.00031342499 -0.0015227045 -306.29891 0 1838100 -306.29891 -306.29891 1.3148973e-07 -2.2883491e-06 2.1495891e-06 5.3322918e-07 -306.29891 0 1838183 -306.29891 -306.29891 1.0032563e-08 9.9021613e-09 6.9766562e-09 1.3218871e-08 -306.29891 0 Loop time of 0.670228 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.297602212 -306.298907691 -306.298907691 Force two-norm initial, final = 0.403446 5.10152e-11 Force max component initial, final = 0.375641 1.56907e-11 Final line search alpha, max atom move = 1 1.56907e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56883 | 0.56883 | 0.56883 | 0.0 | 84.87 Neigh | 0.021183 | 0.021183 | 0.021183 | 0.0 | 3.16 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 2.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.05946 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1838183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838183 -306.30239 -306.30239 -208.66119 -131.23492 -70.505989 -424.24265 -306.30239 0 1838200 -306.30421 -306.30421 -33.62584 -67.616589 -38.437358 5.1764269 -306.30421 0 1838300 -306.30475 -306.30475 -0.72011033 -2.030396 -1.3488049 1.2188698 -306.30475 0 1838400 -306.30476 -306.30476 -0.51764964 -0.28862446 -0.21053733 -1.0537871 -306.30476 0 1838500 -306.30476 -306.30476 -0.06542782 -0.062126281 0.055828385 -0.18998557 -306.30476 0 1838600 -306.30476 -306.30476 0.89956737 0.87447145 0.95814246 0.8660882 -306.30476 0 1838700 -306.30476 -306.30476 0.0045131445 -0.010693731 -0.019272086 0.043505251 -306.30476 0 1838789 -306.30476 -306.30476 0.0064926465 -0.0018241049 0.0028138121 0.018488232 -306.30476 0 Loop time of 0.667088 on 1 procs for 606 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 = -306.302385645 -306.304756189 -306.304756189 Force two-norm initial, final = 0.550753 2.64478e-05 Force max component initial, final = 0.50342 2.19393e-05 Final line search alpha, max atom move = 1 2.19393e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52746 | 0.52746 | 0.52746 | 0.0 | 79.07 Neigh | 0.067002 | 0.067002 | 0.067002 | 0.0 | 10.04 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 2.92 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.05236 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 114 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 : 1838789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838789 -306.31178 -306.31178 -271.30635 -175.44043 -101.65659 -536.82204 -306.31178 0 1838800 -306.31452 -306.31452 -245.26767 -243.15198 -252.38715 -240.26388 -306.31452 0 1838900 -306.31559 -306.31559 -6.7377254 12.477314 -26.253852 -6.4366386 -306.31559 0 1839000 -306.31564 -306.31564 0.36443114 1.503479 -1.0258561 0.61567058 -306.31564 0 1839100 -306.31564 -306.31564 -0.23866657 -0.23522254 -0.039331529 -0.44144564 -306.31564 0 1839200 -306.31564 -306.31564 -0.12097455 -0.13257086 -0.098126829 -0.13222595 -306.31564 0 1839270 -306.31564 -306.31564 0.00014318561 0.0019483225 -0.00019407704 -0.0013246886 -306.31564 0 Loop time of 0.470063 on 1 procs for 481 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.311783712 -306.31563683 -306.31563683 Force two-norm initial, final = 0.701831 3.04437e-06 Force max component initial, final = 0.636764 2.30999e-06 Final line search alpha, max atom move = 1 2.30999e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3747 | 0.3747 | 0.3747 | 0.0 | 79.71 Neigh | 0.041456 | 0.041456 | 0.041456 | 0.0 | 8.82 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 3.11 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.09 Other | | 0.03873 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839270 -306.32986 -306.32986 -318.05229 -192.42834 -129.90386 -631.82468 -306.32986 0 1839300 -306.33455 -306.33455 -70.176926 -83.214545 -196.07181 68.75558 -306.33455 0 1839400 -306.33531 -306.33531 -5.599676 -1.1635593 -2.2135887 -13.42188 -306.33531 0 1839500 -306.33532 -306.33532 -0.37513563 -1.5935792 -0.28166946 0.74984172 -306.33532 0 1839600 -306.33532 -306.33532 -0.07223318 -0.24960164 0.072329015 -0.039426914 -306.33532 0 1839700 -306.33532 -306.33532 0.0019155386 0.0018557178 0.0019665552 0.0019243427 -306.33532 0 1839789 -306.33532 -306.33532 -1.0542979e-06 -2.6556789e-05 -1.215749e-05 3.5551385e-05 -306.33532 0 Loop time of 0.662596 on 1 procs for 519 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 = -306.3298589 -306.335322607 -306.335322607 Force two-norm initial, final = 0.824076 8.61074e-08 Force max component initial, final = 0.749074 4.21506e-08 Final line search alpha, max atom move = 1 4.21506e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53177 | 0.53177 | 0.53177 | 0.0 | 80.26 Neigh | 0.067059 | 0.067059 | 0.067059 | 0.0 | 10.12 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 2.57 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.08 Other | | 0.04611 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 103 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 : 1839789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839789 -306.35998 -306.35998 -341.20023 -183.02557 -147.762 -692.81311 -306.35998 0 1839800 -306.36494 -306.36494 -405.83035 -503.97339 -501.25425 -212.26341 -306.36494 0 1839900 -306.3668 -306.3668 -2.1461966 15.764956 -11.252653 -10.950894 -306.3668 0 1840000 -306.36685 -306.36685 -0.50479512 -1.6837787 -0.2452645 0.41465781 -306.36685 0 1840100 -306.36685 -306.36685 0.37462787 0.45384581 0.44613495 0.22390283 -306.36685 0 1840200 -306.36685 -306.36685 0.31204214 0.39635072 0.28376542 0.25601028 -306.36685 0 1840300 -306.36685 -306.36685 -0.00043098999 -0.0034287341 -0.00035462303 0.0024903872 -306.36685 0 1840400 -306.36685 -306.36685 2.0225243e-06 2.157069e-05 -3.7878778e-06 -1.1715239e-05 -306.36685 0 1840500 -306.36685 -306.36685 4.035456e-08 2.6537179e-07 -3.8311112e-07 2.3880301e-07 -306.36685 0 1840600 -306.36685 -306.36685 -4.0810015e-08 -3.5377684e-08 -8.2499675e-08 -4.5526848e-09 -306.36685 0 1840672 -306.36685 -306.36685 1.3242718e-08 1.4452517e-08 1.595477e-08 9.3208677e-09 -306.36685 0 Loop time of 1.1719 on 1 procs for 883 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 = -306.359983978 -306.366847805 -306.366847805 Force two-norm initial, final = 0.898809 2.93504e-11 Force max component initial, final = 0.820902 1.88918e-11 Final line search alpha, max atom move = 1 1.88918e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98657 | 0.98657 | 0.98657 | 0.0 | 84.19 Neigh | 0.085916 | 0.085916 | 0.085916 | 0.0 | 7.33 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 2.13 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.07 Other | | 0.07342 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 100 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 : 1840672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840672 -306.40366 -306.40366 -356.01394 -173.11674 -158.94432 -735.98077 -306.40366 0 1840700 -306.41106 -306.41106 -20.404435 -23.378986 -22.718431 -15.115888 -306.41106 0 1840800 -306.41174 -306.41174 -1.5159751 -1.5210477 -0.59655086 -2.4303267 -306.41174 0 1840900 -306.41176 -306.41176 0.5907812 0.50956607 1.0687978 0.19397977 -306.41176 0 1841000 -306.41177 -306.41177 0.39579869 0.45746438 0.3068836 0.42304809 -306.41177 0 1841100 -306.41177 -306.41177 0.49854876 1.3946274 0.021493839 0.079525075 -306.41177 0 1841200 -306.41177 -306.41177 0.11598025 0.2389806 -0.003011113 0.11197125 -306.41177 0 1841300 -306.41177 -306.41177 0.064875861 0.021805256 -0.0015384543 0.17436078 -306.41177 0 1841400 -306.41177 -306.41177 -0.31948921 -0.51561784 -0.26000526 -0.18284454 -306.41177 0 1841500 -306.41177 -306.41177 0.0031237349 0.0036970775 0.0032057806 0.0024683466 -306.41177 0 1841600 -306.41177 -306.41177 8.4112091e-07 8.9134568e-07 8.5423682e-07 7.7778024e-07 -306.41177 0 1841700 -306.41177 -306.41177 -2.420765e-08 -2.8249856e-08 3.0711311e-11 -4.4403806e-08 -306.41177 0 1841717 -306.41177 -306.41177 3.6023455e-10 6.9326014e-10 1.1670083e-09 -7.7956475e-10 -306.41177 0 Loop time of 1.18743 on 1 procs for 1045 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 = -306.403658618 -306.41176614 -306.41176614 Force two-norm initial, final = 0.952591 5.33158e-12 Force max component initial, final = 0.871526 1.38102e-12 Final line search alpha, max atom move = 1 1.38102e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96379 | 0.96379 | 0.96379 | 0.0 | 81.17 Neigh | 0.049191 | 0.049191 | 0.049191 | 0.0 | 4.14 Comm | 0.056686 | 0.056686 | 0.056686 | 0.0 | 4.77 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.09 Other | | 0.1164 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 103 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841717 -306.46066 -306.46066 -368.9532 -172.66173 -165.76244 -768.43544 -306.46066 0 1841800 -306.4696 -306.4696 4.5588531 5.4946561 3.7070426 4.4748607 -306.4696 0 1841900 -306.46973 -306.46973 -2.3383302 -2.3721366 -1.0552526 -3.5876014 -306.46973 0 1842000 -306.46976 -306.46976 0.46614269 0.46423641 0.45859515 0.4755965 -306.46976 0 1842100 -306.46976 -306.46976 -0.6727834 -0.9300407 0.53974692 -1.6280564 -306.46976 0 1842131 -306.46976 -306.46976 -0.03976599 -0.012045228 -0.047728098 -0.059524644 -306.46976 0 Loop time of 0.521208 on 1 procs for 414 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 = -306.460655325 -306.469763217 -306.469763217 Force two-norm initial, final = 0.994766 9.97322e-05 Force max component initial, final = 0.909415 7.04558e-05 Final line search alpha, max atom move = 1 7.04558e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41149 | 0.41149 | 0.41149 | 0.0 | 78.95 Neigh | 0.05269 | 0.05269 | 0.05269 | 0.0 | 10.11 Comm | 0.015801 | 0.015801 | 0.015801 | 0.0 | 3.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.09 Other | | 0.04069 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620 ave 3620 max 3620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842131 -306.52874 -306.52874 -370.77898 -167.01806 -166.34958 -778.96931 -306.52874 0 1842200 -306.53799 -306.53799 -27.256577 -42.858605 -22.972206 -15.93892 -306.53799 0 1842300 -306.53816 -306.53816 -1.4280266 -1.7082956 -1.7471656 -0.82861861 -306.53816 0 1842400 -306.53818 -306.53818 -0.84062496 -0.25589215 -1.080586 -1.1853967 -306.53818 0 1842500 -306.53818 -306.53818 0.68313797 0.079803846 0.95276973 1.0168403 -306.53818 0 1842600 -306.53818 -306.53818 0.021733476 0.037267718 0.016722607 0.011210104 -306.53818 0 1842700 -306.53818 -306.53818 0.035103707 0.071127428 0.0041371808 0.030046512 -306.53818 0 1842800 -306.53818 -306.53818 0.013416272 0.019327731 0.0043780691 0.016543015 -306.53818 0 1842900 -306.53818 -306.53818 -0.0021054216 -0.0016978679 -0.0023763877 -0.002242009 -306.53818 0 1843000 -306.53818 -306.53818 -5.5463476e-05 -4.946196e-05 -4.8662385e-05 -6.8266083e-05 -306.53818 0 1843100 -306.53818 -306.53818 -1.5747591e-07 -1.8190845e-07 -1.6183943e-07 -1.2867986e-07 -306.53818 0 1843200 -306.53818 -306.53818 -1.0962135e-08 4.7864895e-10 -4.4485153e-09 -2.8916538e-08 -306.53818 0 1843298 -306.53818 -306.53818 5.4374778e-10 -1.2365381e-09 1.397703e-10 2.7280111e-09 -306.53818 0 Loop time of 1.53412 on 1 procs for 1167 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 = -306.528742383 -306.538182034 -306.538182034 Force two-norm initial, final = 1.00709 4.40897e-12 Force max component initial, final = 0.92134 3.22725e-12 Final line search alpha, max atom move = 1 3.22725e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 82.82 Neigh | 0.082611 | 0.082611 | 0.082611 | 0.0 | 5.38 Comm | 0.038125 | 0.038125 | 0.038125 | 0.0 | 2.49 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.08 Other | | 0.1413 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3626 ave 3626 max 3626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 168 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 : 1843298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843298 -306.60282 -306.60282 -353.7869 -154.89698 -156.21362 -750.2501 -306.60282 0 1843300 -306.6033 -306.6033 -66.682277 -133.12009 -134.21009 67.28335 -306.6033 0 1843400 -306.61142 -306.61142 -10.308454 -13.984614 -7.09995 -9.8407967 -306.61142 0 1843500 -306.61149 -306.61149 -1.1893051 -1.9139641 -1.1778554 -0.47609581 -306.61149 0 1843600 -306.61149 -306.61149 -0.9383818 0.21237806 -0.79211023 -2.2354132 -306.61149 0 1843700 -306.61149 -306.61149 -0.072445475 -0.091687277 -0.010914864 -0.11473428 -306.61149 0 1843800 -306.61149 -306.61149 4.0560749e-05 0.0017604886 0.00073900461 -0.002377811 -306.61149 0 1843808 -306.61149 -306.61149 -0.0038433881 -8.632388e-05 -0.0066360423 -0.0048077983 -306.61149 0 Loop time of 0.703815 on 1 procs for 510 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 = -306.602819543 -306.611488018 -306.611488018 Force two-norm initial, final = 0.96776 9.78043e-06 Force max component initial, final = 0.886873 7.83998e-06 Final line search alpha, max atom move = 1 7.83998e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58957 | 0.58957 | 0.58957 | 0.0 | 83.77 Neigh | 0.034059 | 0.034059 | 0.034059 | 0.0 | 4.84 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.46 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.08 Other | | 0.06224 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1843808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843808 -306.67465 -306.67465 -311.55856 -138.20591 -130.84662 -665.62315 -306.67465 0 1843900 -306.68124 -306.68124 -2.3634879 -4.802045 -2.5561832 0.26776463 -306.68124 0 1844000 -306.68132 -306.68132 0.10136059 0.23641306 -0.16006448 0.2277332 -306.68132 0 1844100 -306.68132 -306.68132 -0.86080976 -0.33070607 -1.2418779 -1.0098454 -306.68132 0 1844200 -306.68132 -306.68132 -1.9589159 -2.006722 -2.3661275 -1.5038981 -306.68132 0 1844300 -306.68132 -306.68132 -0.00025046905 0.014636539 -0.03197553 0.016587583 -306.68132 0 1844400 -306.68132 -306.68132 0.0059534278 0.060393227 -0.11360987 0.071076931 -306.68132 0 1844500 -306.68132 -306.68132 -0.0084306918 -0.081082695 0.075451425 -0.019660806 -306.68132 0 1844600 -306.68132 -306.68132 0.0003289987 -0.0001226523 -0.0010330281 0.0021426765 -306.68132 0 1844700 -306.68132 -306.68132 -2.2617382e-05 -0.00040112738 -7.2863621e-05 0.00040613886 -306.68132 0 1844800 -306.68132 -306.68132 -3.9875819e-06 -3.6446507e-06 -3.9041173e-06 -4.4139777e-06 -306.68132 0 1844900 -306.68132 -306.68132 9.9746048e-08 1.0709371e-07 1.0455271e-07 8.7591722e-08 -306.68132 0 1844960 -306.68132 -306.68132 -5.3244993e-09 -4.69516e-09 -8.6467558e-09 -2.6315819e-09 -306.68132 0 Loop time of 1.64654 on 1 procs for 1152 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 = -306.674651607 -306.681322796 -306.681322796 Force two-norm initial, final = 0.856833 1.46072e-11 Force max component initial, final = 0.786433 1.0211e-11 Final line search alpha, max atom move = 1 1.0211e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3728 | 1.3728 | 1.3728 | 0.0 | 83.38 Neigh | 0.062037 | 0.062037 | 0.062037 | 0.0 | 3.77 Comm | 0.048842 | 0.048842 | 0.048842 | 0.0 | 2.97 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.08 Other | | 0.1614 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 129 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 : 1844960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844960 -306.73416 -306.73416 -241.21031 -117.0347 -88.401483 -518.19476 -306.73416 0 1845000 -306.73794 -306.73794 -9.5436581 -78.054666 51.379296 -1.9556041 -306.73794 0 1845100 -306.73811 -306.73811 -4.7772325 -2.6235232 -8.837518 -2.8706562 -306.73811 0 1845200 -306.73812 -306.73812 0.0012266313 0.062236714 0.016891601 -0.075448422 -306.73812 0 1845300 -306.73812 -306.73812 -0.069961532 -0.20249024 -0.08568923 0.078294879 -306.73812 0 1845400 -306.73812 -306.73812 7.8033333e-05 -0.001274024 0.00069962691 0.00080849705 -306.73812 0 1845419 -306.73812 -306.73812 -0.00014105555 -0.00038866172 4.3056698e-05 -7.7561618e-05 -306.73812 0 Loop time of 0.491233 on 1 procs for 459 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 = -306.734159257 -306.738115802 -306.738115802 Force two-norm initial, final = 0.666587 2.52163e-06 Force max component initial, final = 0.611984 4.86581e-07 Final line search alpha, max atom move = 1 4.86581e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36162 | 0.36162 | 0.36162 | 0.0 | 73.61 Neigh | 0.069265 | 0.069265 | 0.069265 | 0.0 | 14.10 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 2.65 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.08 Other | | 0.0468 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 86 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845419 -306.77259 -306.77259 -147.7977 -89.002778 -34.001466 -320.38887 -306.77259 0 1845500 -306.77409 -306.77409 -14.09736 -13.920378 -27.612909 -0.75879229 -306.77409 0 1845600 -306.77411 -306.77411 0.1040381 -0.35878456 -0.15373035 0.82462921 -306.77411 0 1845700 -306.77411 -306.77411 0.009497241 0.0092756463 -0.027475312 0.046691388 -306.77411 0 1845800 -306.77411 -306.77411 -0.00049588489 -0.0015683494 0.00062307762 -0.0005423829 -306.77411 0 1845862 -306.77411 -306.77411 -0.0042643798 -0.0038498481 0.00059407742 -0.0095373687 -306.77411 0 Loop time of 0.610495 on 1 procs for 443 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 = -306.7725912 -306.774110583 -306.774110583 Force two-norm initial, final = 0.41412 1.21826e-05 Force max component initial, final = 0.378256 1.12617e-05 Final line search alpha, max atom move = 1 1.12617e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52677 | 0.52677 | 0.52677 | 0.0 | 86.29 Neigh | 0.029408 | 0.029408 | 0.029408 | 0.0 | 4.82 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 1.98 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.06 Other | | 0.04177 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1845862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845862 -306.78598 -306.78598 -48.205614 -54.201093 16.147561 -106.56331 -306.78598 0 1845900 -306.78617 -306.78617 1.3005544 -3.9118077 -0.52150763 8.3349785 -306.78617 0 1846000 -306.78618 -306.78618 -1.2283385 -2.3426357 0.31713375 -1.6595135 -306.78618 0 1846100 -306.78618 -306.78618 -0.72097244 -1.42948 -0.27147277 -0.46196456 -306.78618 0 1846200 -306.78618 -306.78618 -0.70525649 -0.31172472 -1.4438785 -0.36016625 -306.78618 0 1846300 -306.78618 -306.78618 0.26294708 0.0013001604 0.15652621 0.63101486 -306.78618 0 1846400 -306.78618 -306.78618 0.16330431 0.21899154 0.11678003 0.15414136 -306.78618 0 1846500 -306.78618 -306.78618 0.017330088 0.10324961 -0.062405327 0.011145977 -306.78618 0 1846600 -306.78619 -306.78619 0.049814398 0.057947552 0.039745344 0.051750298 -306.78619 0 1846700 -306.78619 -306.78619 2.5473366e-05 -0.0057424907 -0.006531983 0.012350894 -306.78619 0 1846800 -306.78619 -306.78619 0.00049260227 0.00067122869 0.0001676074 0.00063897072 -306.78619 0 1846839 -306.78619 -306.78619 -0.00014967638 -0.00014948081 -3.0440934e-07 -0.0002992439 -306.78619 0 Loop time of 1.34412 on 1 procs for 977 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 = -306.785977257 -306.786185004 -306.786185004 Force two-norm initial, final = 0.149932 4.08849e-07 Force max component initial, final = 0.125786 3.53243e-07 Final line search alpha, max atom move = 1 3.53243e-07 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1732 | 1.1732 | 1.1732 | 0.0 | 87.29 Neigh | 0.045397 | 0.045397 | 0.045397 | 0.0 | 3.38 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 1.69 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.06 Other | | 0.1017 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846839 -306.77602 -306.77602 54.09878 17.066363 45.211833 100.01815 -306.77602 0 1846900 -306.77617 -306.77617 8.6846108 4.8476632 12.899718 8.3064513 -306.77617 0 1847000 -306.77618 -306.77618 -1.0430049 0.2842946 -2.3137016 -1.0996078 -306.77618 0 1847100 -306.77618 -306.77618 -0.10285896 -0.091097162 0.051846825 -0.26932654 -306.77618 0 1847200 -306.77618 -306.77618 -1.0807369 -1.3343185 -1.1822061 -0.72568622 -306.77618 0 1847300 -306.77618 -306.77618 0.026593644 0.19812169 -0.08447219 -0.033868571 -306.77618 0 1847400 -306.77618 -306.77618 0.026533507 0.1037906 0.025001914 -0.049191995 -306.77618 0 1847500 -306.77618 -306.77618 0.053599418 -0.0062511136 0.12012894 0.046920426 -306.77618 0 1847515 -306.77618 -306.77618 -0.055305384 -0.084267581 -0.054810264 -0.026838305 -306.77618 0 Loop time of 0.684931 on 1 procs for 676 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 = -306.776018445 -306.776179898 -306.776179898 Force two-norm initial, final = 0.137467 0.000152304 Force max component initial, final = 0.118053 9.94723e-05 Final line search alpha, max atom move = 1 9.94723e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56701 | 0.56701 | 0.56701 | 0.0 | 82.78 Neigh | 0.01033 | 0.01033 | 0.01033 | 0.0 | 1.51 Comm | 0.040272 | 0.040272 | 0.040272 | 0.0 | 5.88 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.06655 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1847515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847515 -306.7476 -306.7476 168.08775 157.54641 60.951941 285.76489 -306.7476 0 1847600 -306.74858 -306.74858 0.41839286 -1.6685182 0.66066144 2.2630353 -306.74858 0 1847700 -306.74859 -306.74859 0.029909612 0.13497704 0.12735299 -0.17260119 -306.74859 0 1847800 -306.74859 -306.74859 -0.0071198042 0.28160492 0.53325467 -0.83621901 -306.74859 0 1847900 -306.74859 -306.74859 -0.010578252 -0.012033767 -0.040412573 0.020711584 -306.74859 0 1848000 -306.74859 -306.74859 0.00027214797 0.00014750755 0.00024481187 0.00042412448 -306.74859 0 1848100 -306.74859 -306.74859 -7.5134877e-05 -3.1612521e-05 -8.9733083e-05 -0.00010405903 -306.74859 0 1848200 -306.74859 -306.74859 7.3006634e-06 9.5382035e-06 5.975621e-06 6.3881656e-06 -306.74859 0 1848300 -306.74859 -306.74859 -5.1098635e-10 2.5092357e-08 2.8255045e-08 -5.4880361e-08 -306.74859 0 1848396 -306.74859 -306.74859 3.7279251e-09 7.4131361e-09 2.4195349e-09 1.3511043e-09 -306.74859 0 Loop time of 0.744999 on 1 procs for 881 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 = -306.747597306 -306.74858827 -306.74858827 Force two-norm initial, final = 0.404957 1.26399e-11 Force max component initial, final = 0.337315 8.75151e-12 Final line search alpha, max atom move = 1 8.75151e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63448 | 0.63448 | 0.63448 | 0.0 | 85.16 Neigh | 0.023714 | 0.023714 | 0.023714 | 0.0 | 3.18 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 2.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.20 Other | | 0.06398 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 62 Dangerous builds = 38 All done Total wall time: 0:30:59 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 0 0) to (4.92941 2.846 134.777) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.57254 5.69199 6.97124 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -305.96126 -305.96126 2611.5955 265.13849 265.13849 7304.5096 -305.96126 0 100 -306.65714 -306.65714 -15.712863 -62.748355 -63.236662 78.846429 -306.65714 0 200 -306.67767 -306.67767 -29.973784 -15.124515 -31.566044 -43.230792 -306.67767 0 300 -306.68152 -306.68152 -7.9573177 -3.6638164 -11.508708 -8.6994286 -306.68152 0 400 -306.68239 -306.68239 84.250315 124.75493 95.53582 32.460197 -306.68239 0 500 -306.68287 -306.68287 0.7690486 3.1844638 -1.0645992 0.18728116 -306.68287 0 600 -306.68295 -306.68295 -1.085702 -1.0986328 -1.0927661 -1.0657072 -306.68295 0 700 -306.68295 -306.68295 0.0026958115 -0.19410603 0.21316189 -0.010968426 -306.68295 0 800 -306.68295 -306.68295 0.0080872498 0.013767211 -0.00057883174 0.01107337 -306.68295 0 900 -306.68295 -306.68295 -0.49394588 -0.59375316 -0.41540945 -0.47267503 -306.68295 0 1000 -306.68296 -306.68296 8.9141712 8.6075773 3.4554792 14.679457 -306.68296 0 1100 -306.68408 -306.68408 -214.00164 -180.98829 -157.76181 -303.25481 -306.68408 0 1200 -306.68473 -306.68473 33.194546 18.21611 46.314023 35.053504 -306.68473 0 1300 -306.68579 -306.68579 -35.768783 54.282965 -119.02058 -42.568729 -306.68579 0 1400 -306.87973 -306.87973 3.5917101 154.29352 -201.08496 57.566567 -306.87973 0 1500 -306.89734 -306.89734 155.01953 204.03859 13.477408 247.54258 -306.89734 0 1600 -306.90871 -306.90871 -31.085868 -4.4379635 -52.793375 -36.026265 -306.90871 0 1700 -306.90889 -306.90889 0.89665985 -5.5204922 5.0891195 3.1213522 -306.90889 0 1800 -306.90901 -306.90901 -5.9297081 -3.287389 -2.8296938 -11.672041 -306.90901 0 1900 -306.90908 -306.90908 2.756117 3.5351479 4.5128541 0.22034907 -306.90908 0 2000 -306.90911 -306.90911 1.0347544 0.88468348 1.1078445 1.1117352 -306.90911 0 2100 -306.90911 -306.90911 0.32426212 -0.1794232 0.96921339 0.18299616 -306.90911 0 2200 -306.90911 -306.90911 0.064893662 0.1368624 0.0843383 -0.026519712 -306.90911 0 2300 -306.90912 -306.90912 -0.0011744527 -0.080453443 -0.097537172 0.17446726 -306.90912 0 2400 -306.90912 -306.90912 0.0021832322 0.0022149053 0.010800049 -0.0064652573 -306.90912 0 2500 -306.90912 -306.90912 -0.005417201 -0.0085470182 0.012017769 -0.019722354 -306.90912 0 2600 -306.90912 -306.90912 -0.0023608187 0.00055614304 -0.0048312593 -0.0028073397 -306.90912 0 2607 -306.90912 -306.90912 0.013930462 0.015585741 0.013447313 0.012758332 -306.90912 0 Loop time of 4.45228 on 1 procs for 2607 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 = -305.961264808 -306.909120884 -306.909120884 Force two-norm initial, final = 9.4919 2.94945e-05 Force max component initial, final = 8.62038 1.83869e-05 Final line search alpha, max atom move = 1 1.83869e-05 Iterations, force evaluations = 2607 5212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3957 | 3.3957 | 3.3957 | 0.0 | 76.27 Neigh | 0.53869 | 0.53869 | 0.53869 | 0.0 | 12.10 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 2.75 Output | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.395 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15511 ave 15511 max 15511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15511 Ave neighs/atom = 133.716 Neighbor list builds = 822 Dangerous builds = 514 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2607 -306.78503 -306.78503 -5.8330198 -418.34986 174.6205 226.2303 -306.78503 0 2700 -306.78612 -306.78612 -3.3309521 0.72097919 -7.5430418 -3.1707937 -306.78612 0 2800 -306.78617 -306.78617 -0.65563082 0.27629911 -1.6827061 -0.56048547 -306.78617 0 2900 -306.78618 -306.78618 -4.4251879 -7.0692953 -4.5068849 -1.6993836 -306.78618 0 3000 -306.78619 -306.78619 -0.26948356 0.36029838 -1.5028447 0.33409562 -306.78619 0 3100 -306.78619 -306.78619 2.8371855 3.387429 5.0348752 0.089252388 -306.78619 0 3200 -306.78619 -306.78619 0.26005543 0.54241552 0.31670868 -0.078957913 -306.78619 0 3300 -306.78619 -306.78619 0.76812479 1.412731 0.84767582 0.043967585 -306.78619 0 3400 -306.78619 -306.78619 0.26425938 0.25967866 0.24309022 0.29000926 -306.78619 0 3500 -306.78619 -306.78619 0.0041838548 -0.027369143 0.016132763 0.023787944 -306.78619 0 3600 -306.78619 -306.78619 0.0031242123 0.024975055 -0.028256605 0.012654187 -306.78619 0 3655 -306.78619 -306.78619 -0.0030444044 0.019448157 -0.0016201879 -0.026961182 -306.78619 0 Loop time of 0.936354 on 1 procs for 1048 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 = -306.785025777 -306.786190093 -306.786190093 Force two-norm initial, final = 0.599762 4.82474e-05 Force max component initial, final = 0.493767 3.18088e-05 Final line search alpha, max atom move = 1 3.18088e-05 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8091 | 0.8091 | 0.8091 | 0.0 | 86.41 Neigh | 0.022604 | 0.022604 | 0.022604 | 0.0 | 2.41 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 2.76 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07859 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 3655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3655 -306.7859 -306.7859 1.7688635 -3.9178985 6.0749693 3.1495197 -306.7859 0 3700 -306.7859 -306.7859 0.14479258 0.16024753 0.15127193 0.12285827 -306.7859 0 3800 -306.7859 -306.7859 -0.33477514 -0.42337021 -0.33313209 -0.24782311 -306.7859 0 3900 -306.7859 -306.7859 0.0014133255 0.0020178378 0.0066546959 -0.0044325572 -306.7859 0 4000 -306.7859 -306.7859 -9.1099451e-05 -3.1411298e-05 -0.00025335922 1.1472167e-05 -306.7859 0 4100 -306.7859 -306.7859 -4.4752826e-08 -4.3276326e-07 -1.8363648e-07 4.8214126e-07 -306.7859 0 4200 -306.7859 -306.7859 6.4034675e-09 1.1209054e-08 1.8394145e-09 6.1619339e-09 -306.7859 0 4226 -306.7859 -306.7859 6.7110565e-09 3.3725215e-09 1.1499786e-08 5.2608625e-09 -306.7859 0 Loop time of 0.654922 on 1 procs for 571 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.785895628 -306.785896812 -306.785896812 Force two-norm initial, final = 0.00995406 1.72937e-11 Force max component initial, final = 0.00717039 1.35733e-11 Final line search alpha, max atom move = 1 1.35733e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56764 | 0.56764 | 0.56764 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029308 | 0.029308 | 0.029308 | 0.0 | 4.48 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.09 Other | | 0.05721 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4226 -306.78503 -306.78503 4.5243972 -1.7285155 6.6468093 8.6548977 -306.78503 0 4300 -306.78503 -306.78503 0.020356244 0.00042851224 -0.0485623 0.10920252 -306.78503 0 4400 -306.78503 -306.78503 0.024508704 0.027427365 0.01263801 0.033460737 -306.78503 0 4500 -306.78503 -306.78503 0.012266669 0.011226206 0.011620464 0.013953336 -306.78503 0 4567 -306.78503 -306.78503 -0.0014932435 -0.0065977178 -0.0080656396 0.010183627 -306.78503 0 Loop time of 0.273064 on 1 procs for 341 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.78502682 -306.785028795 -306.785028795 Force two-norm initial, final = 0.01381 2.11501e-05 Force max component initial, final = 0.0102155 1.20199e-05 Final line search alpha, max atom move = 1 1.20199e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24101 | 0.24101 | 0.24101 | 0.0 | 88.26 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.25 Comm | 0.007503 | 0.007503 | 0.007503 | 0.0 | 2.75 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.11 Other | | 0.02352 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4567 -306.7836 -306.7836 7.304852 0.83168295 7.1038706 13.979002 -306.7836 0 4600 -306.7836 -306.7836 -0.22506619 -0.42646676 -0.78251178 0.53377999 -306.7836 0 4700 -306.7836 -306.7836 -0.39616694 -0.5739008 -0.20105326 -0.41354676 -306.7836 0 4800 -306.7836 -306.7836 -0.035808545 -0.0069110994 -0.0077461395 -0.092768396 -306.7836 0 4900 -306.7836 -306.7836 -0.017389062 -0.019289417 -0.019802281 -0.013075489 -306.7836 0 5000 -306.7836 -306.7836 0.00099455994 0.0013776005 0.00091362836 0.00069245092 -306.7836 0 5100 -306.7836 -306.7836 2.2726917e-05 2.6166554e-05 2.1266685e-05 2.0747513e-05 -306.7836 0 5109 -306.7836 -306.7836 9.3227793e-07 3.1487205e-06 7.0014521e-07 -1.0520319e-06 -306.7836 0 Loop time of 0.504556 on 1 procs for 542 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 = -306.783601509 -306.783604994 -306.783604994 Force two-norm initial, final = 0.0194926 1.76791e-08 Force max component initial, final = 0.0164998 4.27942e-09 Final line search alpha, max atom move = 1 4.27942e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43347 | 0.43347 | 0.43347 | 0.0 | 85.91 Neigh | 0.0024295 | 0.0024295 | 0.0024295 | 0.0 | 0.48 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.05537 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5109 -306.78164 -306.78164 10.165511 3.8625241 7.5238136 19.110196 -306.78164 0 5200 -306.78164 -306.78164 0.22438557 0.24111356 0.056875179 0.37516798 -306.78164 0 5300 -306.78165 -306.78165 0.091923537 0.13909475 0.14736172 -0.010685859 -306.78165 0 5400 -306.78165 -306.78165 0.1509288 0.41984577 -0.1503698 0.18331042 -306.78165 0 5500 -306.78165 -306.78165 -0.025286485 -0.0048125995 -0.061124901 -0.0099219532 -306.78165 0 5600 -306.78165 -306.78165 -0.00012179702 0.0015488636 0.00030526014 -0.0022195148 -306.78165 0 5700 -306.78165 -306.78165 2.5716992e-06 -1.0376917e-05 -3.1660907e-06 2.1258106e-05 -306.78165 0 5800 -306.78165 -306.78165 -8.7699232e-06 -7.3358633e-06 -9.961963e-06 -9.0119433e-06 -306.78165 0 5900 -306.78165 -306.78165 6.6826869e-09 3.4254843e-09 3.7743391e-09 1.2848237e-08 -306.78165 0 5985 -306.78165 -306.78165 -2.9337948e-08 -2.1833573e-08 -4.7427318e-08 -1.8752952e-08 -306.78165 0 Loop time of 0.877724 on 1 procs for 876 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 = -306.781639521 -306.781645175 -306.781645175 Force two-norm initial, final = 0.0258387 6.58296e-11 Force max component initial, final = 0.0225565 5.59809e-11 Final line search alpha, max atom move = 1 5.59809e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76354 | 0.76354 | 0.76354 | 0.0 | 86.99 Neigh | 0.0048454 | 0.0048454 | 0.0048454 | 0.0 | 0.55 Comm | 0.021076 | 0.021076 | 0.021076 | 0.0 | 2.40 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.09 Other | | 0.08731 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 5985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5985 -306.77916 -306.77916 13.136934 7.318514 7.91201 24.180279 -306.77916 0 6000 -306.77917 -306.77917 -3.2835784 -8.2376383 -7.4970226 5.8839257 -306.77917 0 6100 -306.77917 -306.77917 -0.10226406 -0.10369632 -0.08069042 -0.12240544 -306.77917 0 6200 -306.77917 -306.77917 0.011265467 0.0010118257 0.0071172198 0.025667356 -306.77917 0 6300 -306.77917 -306.77917 0.068707068 0.099627268 0.10202225 0.004471681 -306.77917 0 6400 -306.77917 -306.77917 -0.0019891238 -0.0020541449 -0.0029289961 -0.00098423024 -306.77917 0 6438 -306.77917 -306.77917 0.0046425861 0.0037805664 0.0050509428 0.0050962491 -306.77917 0 Loop time of 0.815258 on 1 procs for 453 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 = -306.779161399 -306.779169813 -306.779169813 Force two-norm initial, final = 0.0326279 9.7875e-06 Force max component initial, final = 0.0285412 6.01533e-06 Final line search alpha, max atom move = 1 6.01533e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7498 | 0.7498 | 0.7498 | 0.0 | 91.97 Neigh | 0.0047431 | 0.0047431 | 0.0047431 | 0.0 | 0.58 Comm | 0.011406 | 0.011406 | 0.011406 | 0.0 | 1.40 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.06 Other | | 0.04872 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 6438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6438 -306.77619 -306.77619 16.210471 11.127464 8.2930687 29.21088 -306.77619 0 6500 -306.7762 -306.7762 0.048419473 -0.16514453 0.44517353 -0.13477058 -306.7762 0 6600 -306.7762 -306.7762 0.037658662 0.027817143 0.035683081 0.049475761 -306.7762 0 6666 -306.7762 -306.7762 0.0018361033 0.019787891 -0.013497752 -0.00078182821 -306.7762 0 Loop time of 0.447256 on 1 procs for 228 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.776188426 -306.776200141 -306.776200141 Force two-norm initial, final = 0.0397457 3.2851e-05 Force max component initial, final = 0.0344797 2.33575e-05 Final line search alpha, max atom move = 1 2.33575e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36585 | 0.36585 | 0.36585 | 0.0 | 81.80 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 5.13 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 4.87 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.06 Other | | 0.03636 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 6666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6666 -306.77274 -306.77274 19.308018 15.170783 8.6306532 34.122618 -306.77274 0 6700 -306.77276 -306.77276 0.20575432 1.0305235 -0.75078209 0.33752156 -306.77276 0 6800 -306.77276 -306.77276 0.42409955 0.67955764 0.64984151 -0.057100499 -306.77276 0 6900 -306.77276 -306.77276 0.040646228 0.037545893 0.050415445 0.033977346 -306.77276 0 6933 -306.77276 -306.77276 -0.010817797 0.0026902857 -0.022871262 -0.012272413 -306.77276 0 Loop time of 0.216261 on 1 procs for 267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.772742853 -306.772758328 -306.772758328 Force two-norm initial, final = 0.046993 3.60878e-05 Force max component initial, final = 0.0402781 2.6998e-05 Final line search alpha, max atom move = 1 2.6998e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18665 | 0.18665 | 0.18665 | 0.0 | 86.31 Neigh | 0.0050142 | 0.0050142 | 0.0050142 | 0.0 | 2.32 Comm | 0.0061519 | 0.0061519 | 0.0061519 | 0.0 | 2.84 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.10 Other | | 0.01818 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 6933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6933 -306.76885 -306.76885 22.371695 19.296332 8.9513758 38.867377 -306.76885 0 7000 -306.76887 -306.76887 -0.30543609 0.97404545 -0.15432223 -1.7360315 -306.76887 0 7100 -306.76887 -306.76887 -0.14542522 -0.086638171 -0.13059062 -0.21904688 -306.76887 0 7200 -306.76887 -306.76887 -0.00142129 -0.0029455166 -0.0024858428 0.0011674893 -306.76887 0 7300 -306.76887 -306.76887 -3.0507544e-05 -6.1181539e-05 0.00010426695 -0.00013460804 -306.76887 0 7400 -306.76887 -306.76887 1.3865292e-06 -8.7921491e-07 4.4419127e-06 5.9688964e-07 -306.76887 0 7459 -306.76887 -306.76887 -3.381289e-09 1.3163625e-07 -5.7426021e-08 -8.4354095e-08 -306.76887 0 Loop time of 0.439329 on 1 procs for 526 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.768847954 -306.768867559 -306.768867559 Force two-norm initial, final = 0.0542142 1.97556e-10 Force max component initial, final = 0.0458799 1.5539e-10 Final line search alpha, max atom move = 1 1.5539e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38267 | 0.38267 | 0.38267 | 0.0 | 87.10 Neigh | 0.0071142 | 0.0071142 | 0.0071142 | 0.0 | 1.62 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 2.77 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.11 Other | | 0.03679 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 7459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7459 -306.76453 -306.76453 25.388513 23.46183 9.2736741 43.430034 -306.76453 0 7500 -306.76455 -306.76455 -0.34257261 0.2281539 0.19001144 -1.4458832 -306.76455 0 7600 -306.76455 -306.76455 0.17518929 0.1504554 0.39842685 -0.023314399 -306.76455 0 7700 -306.76455 -306.76455 0.00314138 0.014328322 -0.01961105 0.014706868 -306.76455 0 7748 -306.76455 -306.76455 0.018485265 -0.030376115 0.0051017801 0.080730131 -306.76455 0 Loop time of 0.252514 on 1 procs for 289 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 = -306.764527985 -306.764552026 -306.764552026 Force two-norm initial, final = 0.0613501 0.00011974 Force max component initial, final = 0.0512672 9.52976e-05 Final line search alpha, max atom move = 1 9.52976e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21579 | 0.21579 | 0.21579 | 0.0 | 85.46 Neigh | 0.0079806 | 0.0079806 | 0.0079806 | 0.0 | 3.16 Comm | 0.0071669 | 0.0071669 | 0.0071669 | 0.0 | 2.84 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.10 Other | | 0.02126 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 7748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7748 -306.75981 -306.75981 28.305076 27.551634 9.5439933 47.819601 -306.75981 0 7800 -306.75984 -306.75984 -0.18655973 0.09891313 -0.27142023 -0.38717209 -306.75984 0 7900 -306.75984 -306.75984 0.54982944 0.66665589 0.7519805 0.23085194 -306.75984 0 8000 -306.75984 -306.75984 -0.013323483 -0.011302175 -0.0048993451 -0.023768928 -306.75984 0 8100 -306.75984 -306.75984 -5.424864e-05 -0.00037427623 0.00041791075 -0.00020638044 -306.75984 0 8200 -306.75984 -306.75984 1.3255075e-05 1.987858e-05 1.1285264e-05 8.60138e-06 -306.75984 0 8228 -306.75984 -306.75984 -5.7330655e-08 -2.1643543e-07 -1.4934669e-07 1.9379016e-07 -306.75984 0 Loop time of 0.715301 on 1 procs for 480 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 = -306.759808199 -306.759836851 -306.759836851 Force two-norm initial, final = 0.0683063 1.38845e-09 Force max component initial, final = 0.0564506 3.49965e-10 Final line search alpha, max atom move = 1 3.49965e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62786 | 0.62786 | 0.62786 | 0.0 | 87.78 Neigh | 0.0074174 | 0.0074174 | 0.0074174 | 0.0 | 1.04 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 1.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.07 Other | | 0.06694 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 8228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8228 -306.75471 -306.75471 31.046266 31.593403 9.7680082 51.777387 -306.75471 0 8300 -306.75475 -306.75475 -1.7042635 -2.2657531 -2.8831324 0.036094981 -306.75475 0 8400 -306.75475 -306.75475 -1.8062204 -0.61957161 -1.9299204 -2.8691692 -306.75475 0 8500 -306.75475 -306.75475 -0.57522538 -0.34920603 -1.071462 -0.30500806 -306.75475 0 8600 -306.75475 -306.75475 0.0078960855 0.072804872 -0.031633106 -0.017483509 -306.75475 0 8700 -306.75475 -306.75475 0.00075462216 -0.0014750867 0.0093544639 -0.0056155107 -306.75475 0 8800 -306.75475 -306.75475 0.0065274187 0.0062121419 0.0069275875 0.0064425267 -306.75475 0 8817 -306.75475 -306.75475 -2.7972308e-05 -0.00024821788 0.00016685716 -2.5562081e-06 -306.75475 0 Loop time of 0.574659 on 1 procs for 589 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 = -306.754714656 -306.754747945 -306.754747945 Force two-norm initial, final = 0.074842 8.38074e-07 Force max component initial, final = 0.0611248 2.93035e-07 Final line search alpha, max atom move = 1 2.93035e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50431 | 0.50431 | 0.50431 | 0.0 | 87.76 Neigh | 0.0045655 | 0.0045655 | 0.0045655 | 0.0 | 0.79 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 2.67 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.11 Other | | 0.0497 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 8817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8817 -306.74927 -306.74927 33.644996 35.448007 9.9603313 55.526651 -306.74927 0 8900 -306.74931 -306.74931 0.7510335 -0.014336679 0.85022567 1.4172115 -306.74931 0 9000 -306.74931 -306.74931 1.236126 1.1609039 0.49008248 2.0573915 -306.74931 0 9100 -306.74931 -306.74931 -0.085346287 0.11698331 0.1081635 -0.48118567 -306.74931 0 9200 -306.74931 -306.74931 0.96749168 0.77395143 1.137248 0.99127564 -306.74931 0 9239 -306.74931 -306.74931 -0.0046034536 -0.0075320159 -0.0062292314 -4.9113554e-05 -306.74931 0 Loop time of 0.473608 on 1 procs for 422 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 = -306.749273927 -306.749311849 -306.749311849 Force two-norm initial, final = 0.0810768 3.22868e-05 Force max component initial, final = 0.0655534 8.89229e-06 Final line search alpha, max atom move = 1 8.89229e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42441 | 0.42441 | 0.42441 | 0.0 | 89.61 Neigh | 0.0047648 | 0.0047648 | 0.0047648 | 0.0 | 1.01 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.10 Other | | 0.03328 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 9239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9239 -306.74351 -306.74351 36.059497 39.099608 10.108396 58.970488 -306.74351 0 9300 -306.74355 -306.74355 0.74368969 -0.11111966 0.69493715 1.6472516 -306.74355 0 9400 -306.74356 -306.74356 -0.028223635 0.066783092 -0.083560648 -0.06789335 -306.74356 0 9500 -306.74356 -306.74356 -0.2499039 -0.53278917 -0.18709972 -0.029822799 -306.74356 0 9600 -306.74356 -306.74356 -0.065274374 -0.066756023 -0.06108975 -0.067977348 -306.74356 0 9700 -306.74356 -306.74356 -4.5524019e-06 0.00010698129 -0.00023459482 0.00011395633 -306.74356 0 9800 -306.74356 -306.74356 -3.3980158e-07 4.9453031e-08 -6.3696601e-07 -4.3189175e-07 -306.74356 0 9827 -306.74356 -306.74356 -8.9849308e-10 -5.2106989e-07 1.8474437e-07 3.3363003e-07 -306.74356 0 Loop time of 0.669961 on 1 procs for 588 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 = -306.743513198 -306.743555546 -306.743555546 Force two-norm initial, final = 0.0868945 7.66287e-10 Force max component initial, final = 0.069622 6.15199e-10 Final line search alpha, max atom move = 1 6.15199e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58882 | 0.58882 | 0.58882 | 0.0 | 87.89 Neigh | 0.0038359 | 0.0038359 | 0.0038359 | 0.0 | 0.57 Comm | 0.014572 | 0.014572 | 0.014572 | 0.0 | 2.18 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.06202 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 9827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9827 -306.73746 -306.73746 38.292092 42.54052 10.232761 62.102996 -306.73746 0 9900 -306.73751 -306.73751 0.69200782 0.518685 1.1083537 0.44898477 -306.73751 0 10000 -306.73751 -306.73751 0.62640136 0.90672736 0.29966016 0.67281657 -306.73751 0 10100 -306.73751 -306.73751 0.33856485 0.19393012 0.17688093 0.64488351 -306.73751 0 10200 -306.73751 -306.73751 0.16138701 0.09250281 0.20181052 0.18984769 -306.73751 0 10300 -306.73751 -306.73751 0.019100023 0.027286043 0.02484432 0.0051697054 -306.73751 0 10400 -306.73751 -306.73751 -0.00088743537 -0.0017054958 0.00052572648 -0.0014825368 -306.73751 0 10500 -306.73751 -306.73751 2.0180093e-06 -2.8586211e-05 2.7397605e-05 7.2426336e-06 -306.73751 0 10600 -306.73751 -306.73751 5.8023406e-08 -3.234741e-07 -6.1535877e-08 5.5908019e-07 -306.73751 0 10700 -306.73751 -306.73751 -5.7855246e-09 -9.1707364e-09 -4.9551869e-09 -3.2306504e-09 -306.73751 0 10726 -306.73751 -306.73751 -2.3400248e-09 -1.5861294e-09 -6.2779334e-09 8.4398848e-10 -306.73751 0 Loop time of 0.978585 on 1 procs for 899 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 = -306.737459503 -306.737506253 -306.737506253 Force two-norm initial, final = 0.092286 8.58585e-12 Force max component initial, final = 0.0733235 7.41279e-12 Final line search alpha, max atom move = 1 7.41279e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82524 | 0.82524 | 0.82524 | 0.0 | 84.33 Neigh | 0.007266 | 0.007266 | 0.007266 | 0.0 | 0.74 Comm | 0.023902 | 0.023902 | 0.023902 | 0.0 | 2.44 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.1211 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 10726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10726 -306.73114 -306.73114 40.318747 45.724358 10.314712 64.917171 -306.73114 0 10800 -306.73119 -306.73119 -0.3337182 -0.1647141 -0.62187014 -0.21457036 -306.73119 0 10900 -306.73119 -306.73119 0.39320197 0.32918956 0.34159088 0.50882548 -306.73119 0 11000 -306.73119 -306.73119 0.061656973 0.080066689 0.039328933 0.065575296 -306.73119 0 11100 -306.73119 -306.73119 4.3358462e-05 -0.003912728 -0.0013792656 0.0054220691 -306.73119 0 11200 -306.73119 -306.73119 -6.2301513e-06 -2.2147975e-05 7.4735786e-06 -4.0160577e-06 -306.73119 0 11300 -306.73119 -306.73119 8.2401827e-10 -5.7535091e-09 3.2454067e-08 -2.4228503e-08 -306.73119 0 11400 -306.73119 -306.73119 -1.3271043e-08 -2.063211e-08 -9.96365e-09 -9.21737e-09 -306.73119 0 11441 -306.73119 -306.73119 -2.6941688e-09 -3.3030387e-09 -3.3504033e-09 -1.4290645e-09 -306.73119 0 Loop time of 0.705219 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.731140446 -306.731191239 -306.731191239 Force two-norm initial, final = 0.0972006 7.61596e-12 Force max component initial, final = 0.0766496 3.95626e-12 Final line search alpha, max atom move = 1 3.95626e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61019 | 0.61019 | 0.61019 | 0.0 | 86.53 Neigh | 0.0087535 | 0.0087535 | 0.0087535 | 0.0 | 1.24 Comm | 0.020074 | 0.020074 | 0.020074 | 0.0 | 2.85 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.11 Other | | 0.06525 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 11441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11441 -306.72458 -306.72458 42.13914 48.641498 10.362035 67.413888 -306.72458 0 11500 -306.72464 -306.72464 0.19147401 -1.1198748 0.58655308 1.1077438 -306.72464 0 11600 -306.72464 -306.72464 -0.019334908 0.060717757 0.13394768 -0.25267016 -306.72464 0 11700 -306.72464 -306.72464 -0.033960455 -0.038633926 -0.027845941 -0.035401499 -306.72464 0 11761 -306.72464 -306.72464 -0.00068933887 -0.0010791354 -0.00061760561 -0.00037127562 -306.72464 0 Loop time of 0.407476 on 1 procs for 320 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 = -306.724583127 -306.724637635 -306.724637635 Force two-norm initial, final = 0.101631 1.95382e-06 Force max component initial, final = 0.0796015 1.27425e-06 Final line search alpha, max atom move = 1 1.27425e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34851 | 0.34851 | 0.34851 | 0.0 | 85.53 Neigh | 0.007724 | 0.007724 | 0.007724 | 0.0 | 1.90 Comm | 0.0085554 | 0.0085554 | 0.0085554 | 0.0 | 2.10 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.08 Other | | 0.04229 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 11761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11761 -306.71781 -306.71781 43.750093 51.278444 10.375668 69.596165 -306.71781 0 11800 -306.71787 -306.71787 -0.366234 -1.9390036 1.2769306 -0.43662904 -306.71787 0 11900 -306.71787 -306.71787 -0.51668408 -0.56588824 -0.93795883 -0.046205163 -306.71787 0 12000 -306.71787 -306.71787 -0.46015557 -0.039468266 -0.2867422 -1.0542562 -306.71787 0 12100 -306.71787 -306.71787 -0.31088751 -0.64946277 -0.39150134 0.10830158 -306.71787 0 12200 -306.71787 -306.71787 0.084447363 0.06085726 0.098855234 0.093629595 -306.71787 0 12300 -306.71787 -306.71787 0.014928559 0.0092179564 0.0074977971 0.028069925 -306.71787 0 12344 -306.71787 -306.71787 0.023925741 0.024616854 0.030903563 0.016256807 -306.71787 0 Loop time of 0.659264 on 1 procs for 583 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 = -306.717814414 -306.717872256 -306.717872256 Force two-norm initial, final = 0.105567 5.08771e-05 Force max component initial, final = 0.0821824 3.64958e-05 Final line search alpha, max atom move = 1 3.64958e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58842 | 0.58842 | 0.58842 | 0.0 | 89.25 Neigh | 0.0044401 | 0.0044401 | 0.0044401 | 0.0 | 0.67 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 2.41 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.04976 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12344 -306.71086 -306.71086 45.177558 53.654796 10.390121 71.487756 -306.71086 0 12400 -306.71092 -306.71092 0.69108027 1.4916154 1.2341546 -0.65252916 -306.71092 0 12500 -306.71092 -306.71092 0.60704114 0.73544399 0.3013304 0.78434903 -306.71092 0 12600 -306.71092 -306.71092 0.74275222 0.47008916 0.9898547 0.76831281 -306.71092 0 12700 -306.71092 -306.71092 2.8718585 2.8274791 2.5738309 3.2142655 -306.71092 0 12800 -306.71092 -306.71092 0.017494987 0.011893446 0.017059839 0.023531676 -306.71092 0 12900 -306.71092 -306.71092 -0.00011445605 -6.7853038e-05 -8.0942098e-06 -0.0002674209 -306.71092 0 13000 -306.71092 -306.71092 2.6086446e-06 6.2829976e-06 -1.1771747e-05 1.3314683e-05 -306.71092 0 13100 -306.71092 -306.71092 -1.3638321e-06 6.499861e-07 2.1845379e-06 -6.9260202e-06 -306.71092 0 13200 -306.71092 -306.71092 9.4614859e-09 9.9838416e-09 6.2173851e-09 1.2183231e-08 -306.71092 0 13233 -306.71092 -306.71092 -2.0385037e-08 -1.8341605e-08 -2.9891882e-08 -1.2921626e-08 -306.71092 0 Loop time of 0.847856 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.7108607 -306.710921454 -306.710921454 Force two-norm initial, final = 0.109046 4.48028e-11 Force max component initial, final = 0.0844206 3.5303e-11 Final line search alpha, max atom move = 1 3.5303e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73833 | 0.73833 | 0.73833 | 0.0 | 87.08 Neigh | 0.0072207 | 0.0072207 | 0.0072207 | 0.0 | 0.85 Comm | 0.023892 | 0.023892 | 0.023892 | 0.0 | 2.82 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.12 Other | | 0.07723 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 13233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13233 -306.70375 -306.70375 46.349749 55.688809 10.312663 73.047774 -306.70375 0 13300 -306.70381 -306.70381 1.9707491 1.7297263 2.2057555 1.9767657 -306.70381 0 13400 -306.70381 -306.70381 0.26514687 0.37173567 0.49106864 -0.067363684 -306.70381 0 13500 -306.70381 -306.70381 -0.15538879 -0.1563279 -0.16209632 -0.14774214 -306.70381 0 13600 -306.70381 -306.70381 -0.15678331 -0.13013961 -0.21051928 -0.12969103 -306.70381 0 13700 -306.70381 -306.70381 0.00079712984 0.00063966489 0.00076040716 0.00099131748 -306.70381 0 13800 -306.70381 -306.70381 -2.5435879e-05 -3.6976029e-05 -5.0038645e-05 1.0707037e-05 -306.70381 0 13900 -306.70381 -306.70381 -6.3871274e-06 -5.7629426e-06 -8.3196641e-06 -5.0787755e-06 -306.70381 0 14000 -306.70381 -306.70381 3.4108474e-07 4.5594135e-07 1.9990957e-07 3.6740328e-07 -306.70381 0 14100 -306.70381 -306.70381 2.196066e-10 2.2451105e-09 3.3525282e-09 -4.938819e-09 -306.70381 0 14123 -306.70381 -306.70381 1.0309683e-08 1.3224015e-08 9.5133262e-09 8.191709e-09 -306.70381 0 Loop time of 0.930876 on 1 procs for 890 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 = -306.703747751 -306.70381098 -306.70381098 Force two-norm initial, final = 0.111959 2.19407e-11 Force max component initial, final = 0.0862675 1.56174e-11 Final line search alpha, max atom move = 1 1.56174e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8127 | 0.8127 | 0.8127 | 0.0 | 87.30 Neigh | 0.0038495 | 0.0038495 | 0.0038495 | 0.0 | 0.41 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 2.49 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.10 Other | | 0.09009 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14123 -306.6965 -306.6965 47.34277 57.453569 10.238508 74.336234 -306.6965 0 14200 -306.69656 -306.69656 -0.74232442 -0.098739679 -2.8169985 0.68876491 -306.69656 0 14300 -306.69657 -306.69657 -0.17298764 -0.052449392 -0.24374872 -0.22276481 -306.69657 0 14400 -306.69657 -306.69657 -0.0058931052 -0.0051116524 -0.010526769 -0.0020408939 -306.69657 0 14441 -306.69657 -306.69657 0.010541057 -0.0047206514 0.031708299 0.004635523 -306.69657 0 Loop time of 0.324122 on 1 procs for 318 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 = -306.696500634 -306.696565875 -306.696565875 Force two-norm initial, final = 0.114423 4.22379e-05 Force max component initial, final = 0.0877941 3.74526e-05 Final line search alpha, max atom move = 1 3.74526e-05 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25993 | 0.25993 | 0.25993 | 0.0 | 80.20 Neigh | 0.0060194 | 0.0060194 | 0.0060194 | 0.0 | 1.86 Comm | 0.0082016 | 0.0082016 | 0.0082016 | 0.0 | 2.53 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.09 Other | | 0.04961 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14441 -306.68914 -306.68914 48.148174 58.920348 10.170271 75.353904 -306.68914 0 14500 -306.68921 -306.68921 -2.1381223 0.093256887 -2.8188586 -3.6887651 -306.68921 0 14600 -306.68921 -306.68921 -0.09713417 0.098442493 -0.27883779 -0.11100721 -306.68921 0 14700 -306.68921 -306.68921 -0.11053804 -0.21461375 -0.36600937 0.24900899 -306.68921 0 14800 -306.68921 -306.68921 0.39900529 0.43486634 0.33259899 0.42955055 -306.68921 0 14900 -306.68921 -306.68921 0.00014166561 0.00063076261 -0.0001363591 -6.9406674e-05 -306.68921 0 15000 -306.68921 -306.68921 -2.1230925e-06 -5.3822249e-06 -5.0342264e-07 -4.8362987e-07 -306.68921 0 15100 -306.68921 -306.68921 -3.5092743e-08 1.1038466e-07 1.6347639e-06 -1.8504268e-06 -306.68921 0 15108 -306.68921 -306.68921 -5.1980661e-07 -5.024594e-07 -5.7945536e-07 -4.7750506e-07 -306.68921 0 Loop time of 0.736747 on 1 procs for 667 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 = -306.689143611 -306.689210375 -306.689210375 Force two-norm initial, final = 0.116417 1.07617e-09 Force max component initial, final = 0.0890011 6.84472e-10 Final line search alpha, max atom move = 1 6.84472e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63666 | 0.63666 | 0.63666 | 0.0 | 86.42 Neigh | 0.0071986 | 0.0071986 | 0.0071986 | 0.0 | 0.98 Comm | 0.018035 | 0.018035 | 0.018035 | 0.0 | 2.45 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.07402 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15108 -306.6817 -306.6817 48.74062 60.106019 10.014685 76.101158 -306.6817 0 15200 -306.68177 -306.68177 -1.5371766 1.1712814 4.7837891 -10.5666 -306.68177 0 15300 -306.68177 -306.68177 0.067627011 0.069512891 0.059436884 0.073931256 -306.68177 0 15400 -306.68177 -306.68177 0.0076512256 0.013564376 0.0032259492 0.0061633519 -306.68177 0 15500 -306.68177 -306.68177 0.001011193 0.0022211277 0.00088634898 -7.3897554e-05 -306.68177 0 15600 -306.68177 -306.68177 8.0372278e-08 4.0726556e-08 -1.779743e-09 2.0217002e-07 -306.68177 0 15691 -306.68177 -306.68177 4.9557488e-08 5.461717e-08 4.7613764e-08 4.6441531e-08 -306.68177 0 Loop time of 0.66324 on 1 procs for 583 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 = -306.681699982 -306.681767846 -306.681767846 Force two-norm initial, final = 0.11794 1.12879e-10 Force max component initial, final = 0.089889 6.45133e-11 Final line search alpha, max atom move = 1 6.45133e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56996 | 0.56996 | 0.56996 | 0.0 | 85.94 Neigh | 0.023504 | 0.023504 | 0.023504 | 0.0 | 3.54 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 2.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.0492 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 15691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15691 -306.67419 -306.67419 49.158509 61.000741 9.8685281 76.606257 -306.67419 0 15700 -306.67424 -306.67424 3.5706172 -5.6635269 20.973483 -4.5981048 -306.67424 0 15800 -306.67426 -306.67426 -0.5269287 -0.43732323 -0.50481852 -0.63864435 -306.67426 0 15900 -306.67426 -306.67426 -0.290052 0.094578514 -0.49324426 -0.47149027 -306.67426 0 16000 -306.67426 -306.67426 -0.20707432 -0.37636874 -0.046474272 -0.19837996 -306.67426 0 16100 -306.67426 -306.67426 -0.091719935 -0.078404513 -0.10938376 -0.087371528 -306.67426 0 16200 -306.67426 -306.67426 -0.00075498149 -0.00060438984 -0.0017078664 4.7311731e-05 -306.67426 0 16252 -306.67426 -306.67426 -2.211475e-06 -3.1830955e-06 1.6172111e-05 -1.962344e-05 -306.67426 0 Loop time of 0.531149 on 1 procs for 561 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 = -306.674192244 -306.674260731 -306.674260731 Force two-norm initial, final = 0.119022 1.15556e-07 Force max component initial, final = 0.090491 2.57201e-08 Final line search alpha, max atom move = 1 2.57201e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4562 | 0.4562 | 0.4562 | 0.0 | 85.89 Neigh | 0.0066614 | 0.0066614 | 0.0066614 | 0.0 | 1.25 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 2.78 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.11 Other | | 0.05282 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 16252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16252 -306.66664 -306.66664 49.398974 61.615038 9.7017482 76.880135 -306.66664 0 16300 -306.66671 -306.66671 -0.30145395 2.175245 -1.9319589 -1.1476479 -306.66671 0 16400 -306.66671 -306.66671 -0.30294603 -0.32111902 -0.56139724 -0.026321825 -306.66671 0 16500 -306.66671 -306.66671 -0.28282865 -0.3078951 -0.414599 -0.12599185 -306.66671 0 16600 -306.66671 -306.66671 -0.27745966 -0.53812608 0.02005961 -0.31431253 -306.66671 0 16700 -306.66671 -306.66671 -0.046370168 -0.047557271 -0.039818804 -0.051734428 -306.66671 0 16800 -306.66671 -306.66671 0.00091454789 -0.005998207 0.0034040691 0.0053377816 -306.66671 0 16900 -306.66671 -306.66671 3.7180662e-05 4.6964933e-05 -0.00013959669 0.00020417374 -306.66671 0 16910 -306.66671 -306.66671 0.00032146214 0.00059805754 0.00029513108 7.119779e-05 -306.66671 0 Loop time of 0.615192 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 = -306.666641852 -306.666710522 -306.666710522 Force two-norm initial, final = 0.119677 8.24916e-07 Force max component initial, final = 0.09082 7.06504e-07 Final line search alpha, max atom move = 1 7.06504e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5343 | 0.5343 | 0.5343 | 0.0 | 86.85 Neigh | 0.0071783 | 0.0071783 | 0.0071783 | 0.0 | 1.17 Comm | 0.01735 | 0.01735 | 0.01735 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.12 Other | | 0.05553 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 16910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16910 -306.65907 -306.65907 49.470404 61.956433 9.5160741 76.938705 -306.65907 0 17000 -306.65914 -306.65914 0.58048989 2.5598718 0.82716873 -1.6455709 -306.65914 0 17100 -306.65914 -306.65914 -0.028558154 -0.03071766 -0.03371743 -0.021239373 -306.65914 0 17200 -306.65914 -306.65914 -0.0019436117 -0.0018337438 -0.002027212 -0.0019698792 -306.65914 0 17285 -306.65914 -306.65914 5.1464642e-06 8.3104748e-06 1.8909323e-06 5.2379855e-06 -306.65914 0 Loop time of 0.542984 on 1 procs for 375 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 = -306.659069307 -306.659137742 -306.659137742 Force two-norm initial, final = 0.119924 6.91584e-08 Force max component initial, final = 0.0908947 1.55831e-08 Final line search alpha, max atom move = 1 1.55831e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44417 | 0.44417 | 0.44417 | 0.0 | 81.80 Neigh | 0.0065415 | 0.0065415 | 0.0065415 | 0.0 | 1.20 Comm | 0.0099211 | 0.0099211 | 0.0099211 | 0.0 | 1.83 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.07 Other | | 0.08188 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 17285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17285 -306.65149 -306.65149 49.38021 62.03102 9.3120326 76.797579 -306.65149 0 17300 -306.65155 -306.65155 34.964522 41.130824 23.694262 40.068482 -306.65155 0 17400 -306.65156 -306.65156 -0.71759645 -1.148177 -1.3423266 0.33771426 -306.65156 0 17500 -306.65156 -306.65156 -1.0379129 -0.51200116 -1.0998255 -1.5019122 -306.65156 0 17600 -306.65156 -306.65156 -0.26727031 -0.82867369 0.065225041 -0.038362266 -306.65156 0 17700 -306.65156 -306.65156 -0.043645633 0.037148697 0.095253856 -0.26333945 -306.65156 0 17800 -306.65156 -306.65156 -0.001396347 -0.001754331 -0.0023067786 -0.00012793133 -306.65156 0 17824 -306.65156 -306.65156 -9.3774417e-05 -1.7069972e-05 -0.00013577233 -0.00012848095 -306.65156 0 Loop time of 0.617907 on 1 procs for 539 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 = -306.651494143 -306.651561946 -306.651561946 Force two-norm initial, final = 0.119782 9.7003e-07 Force max component initial, final = 0.0907336 2.21324e-07 Final line search alpha, max atom move = 1 2.21324e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53924 | 0.53924 | 0.53924 | 0.0 | 87.27 Neigh | 0.0063589 | 0.0063589 | 0.0063589 | 0.0 | 1.03 Comm | 0.014171 | 0.014171 | 0.014171 | 0.0 | 2.29 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.05741 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 17824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17824 -306.64393 -306.64393 49.137861 61.84924 9.0916437 76.4727 -306.64393 0 17900 -306.644 -306.644 0.75098251 1.2214948 -0.54745729 1.57891 -306.644 0 18000 -306.644 -306.644 -0.12371645 -0.14253126 -0.091356351 -0.13726174 -306.644 0 18100 -306.644 -306.644 -0.074686331 -0.17351019 -0.0046128876 -0.045935916 -306.644 0 18200 -306.644 -306.644 -0.17121672 -0.19896534 -0.19777178 -0.11691303 -306.644 0 18272 -306.644 -306.644 0.0052291014 0.0066262894 0.010600171 -0.0015391561 -306.644 0 Loop time of 0.654756 on 1 procs for 448 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 = -306.643934926 -306.644001733 -306.644001733 Force two-norm initial, final = 0.119273 1.50187e-05 Force max component initial, final = 0.0903553 1.25259e-05 Final line search alpha, max atom move = 1 1.25259e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57671 | 0.57671 | 0.57671 | 0.0 | 88.08 Neigh | 0.0060298 | 0.0060298 | 0.0060298 | 0.0 | 0.92 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 1.68 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.07 Other | | 0.06052 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 18272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18272 -306.63641 -306.63641 48.756665 61.42526 8.866639 75.978095 -306.63641 0 18300 -306.63647 -306.63647 3.8271265 4.9972086 3.1531975 3.3309734 -306.63647 0 18400 -306.63647 -306.63647 0.022346505 0.50997795 -0.06014462 -0.38279382 -306.63647 0 18500 -306.63647 -306.63647 0.087667197 0.070073536 0.11347145 0.079456604 -306.63647 0 18600 -306.63647 -306.63647 0.00048529112 -0.0024352642 0.0033968503 0.00049428727 -306.63647 0 18700 -306.63647 -306.63647 -4.6048038e-08 -3.9058932e-08 -7.2620837e-08 -2.6464345e-08 -306.63647 0 18800 -306.63647 -306.63647 -2.8950185e-09 -3.2004372e-09 -2.1674419e-08 1.6189801e-08 -306.63647 0 18871 -306.63647 -306.63647 -2.4112081e-09 2.2466441e-10 7.4603145e-10 -8.2043201e-09 -306.63647 0 Loop time of 0.648724 on 1 procs for 599 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 = -306.636409275 -306.636474762 -306.636474762 Force two-norm initial, final = 0.118422 1.29902e-11 Force max component initial, final = 0.0897765 9.69434e-12 Final line search alpha, max atom move = 1 9.69434e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54794 | 0.54794 | 0.54794 | 0.0 | 84.46 Neigh | 0.0059154 | 0.0059154 | 0.0059154 | 0.0 | 0.91 Comm | 0.031356 | 0.031356 | 0.031356 | 0.0 | 4.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.0628 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18871 -306.62893 -306.62893 48.23029 60.751396 8.6059951 75.33348 -306.62893 0 18900 -306.62899 -306.62899 4.9201407 0.58984101 9.9630751 4.2075059 -306.62899 0 19000 -306.629 -306.629 0.56130431 0.69374422 0.78277868 0.20739003 -306.629 0 19100 -306.629 -306.629 0.21714609 0.16145106 0.11065091 0.3793363 -306.629 0 19200 -306.629 -306.629 0.20601247 0.35947938 0.29828685 -0.039728838 -306.629 0 19300 -306.629 -306.629 -0.0685568 -0.09006126 -0.068465965 -0.047143176 -306.629 0 19400 -306.629 -306.629 7.205249e-07 1.1416753e-05 -0.00016882416 0.00015956899 -306.629 0 19500 -306.629 -306.629 2.0724908e-07 3.9964175e-07 6.943578e-08 1.526697e-07 -306.629 0 19566 -306.629 -306.629 -1.2486234e-08 -1.899245e-08 -1.9469328e-09 -1.6519318e-08 -306.629 0 Loop time of 0.820357 on 1 procs for 695 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.628933932 -306.628997783 -306.628997783 Force two-norm initial, final = 0.117238 9.36853e-11 Force max component initial, final = 0.0890203 2.24432e-11 Final line search alpha, max atom move = 1 2.24432e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68423 | 0.68423 | 0.68423 | 0.0 | 83.41 Neigh | 0.010303 | 0.010303 | 0.010303 | 0.0 | 1.26 Comm | 0.03319 | 0.03319 | 0.03319 | 0.0 | 4.05 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.08 Other | | 0.09182 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 19566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19566 -306.62152 -306.62152 47.582597 59.856458 8.3426414 74.548691 -306.62152 0 19600 -306.62158 -306.62158 -4.8102763 -4.3125349 -0.52292814 -9.5953658 -306.62158 0 19700 -306.62159 -306.62159 0.0011154368 -0.20423689 0.330582 -0.1229988 -306.62159 0 19800 -306.62159 -306.62159 -0.25005011 -0.22141182 -0.3136457 -0.2150928 -306.62159 0 19900 -306.62159 -306.62159 -0.0010921027 0.0052277218 0.0092897596 -0.01779379 -306.62159 0 20000 -306.62159 -306.62159 -1.0901974e-05 9.515143e-05 -9.5877307e-05 -3.1980046e-05 -306.62159 0 20100 -306.62159 -306.62159 2.6499049e-08 4.2091745e-08 -3.3968362e-08 7.1373763e-08 -306.62159 0 20200 -306.62159 -306.62159 1.7392954e-08 1.1010187e-08 2.9245727e-08 1.1922946e-08 -306.62159 0 20204 -306.62159 -306.62159 2.1989638e-09 5.2321725e-10 -2.6909221e-09 8.7645964e-09 -306.62159 0 Loop time of 1.11616 on 1 procs for 638 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 = -306.621524723 -306.621586679 -306.621586679 Force two-norm initial, final = 0.115756 1.13345e-11 Force max component initial, final = 0.0880983 1.03576e-11 Final line search alpha, max atom move = 1 1.03576e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 89.66 Neigh | 0.0092883 | 0.0092883 | 0.0092883 | 0.0 | 0.83 Comm | 0.031992 | 0.031992 | 0.031992 | 0.0 | 2.87 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.07341 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20204 -306.6142 -306.6142 46.816319 58.743491 8.0668093 73.638658 -306.6142 0 20300 -306.61426 -306.61426 -0.30880629 -0.41134144 0.15444585 -0.66952328 -306.61426 0 20400 -306.61426 -306.61426 -0.43482101 0.063396201 -0.54985191 -0.81800733 -306.61426 0 20500 -306.61426 -306.61426 -0.13860927 0.1177155 -0.32916712 -0.20437621 -306.61426 0 20600 -306.61426 -306.61426 -0.033589793 -0.036381625 -0.029728064 -0.03465969 -306.61426 0 20700 -306.61426 -306.61426 -0.00012395351 -0.0046855475 0.0043238811 -1.0194037e-05 -306.61426 0 20706 -306.61426 -306.61426 -0.00038497977 0.0024900436 -0.0022266339 -0.0014183491 -306.61426 0 Loop time of 0.443574 on 1 procs for 502 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 = -306.614196662 -306.614256491 -306.614256491 Force two-norm initial, final = 0.113992 4.4604e-06 Force max component initial, final = 0.0870282 2.94283e-06 Final line search alpha, max atom move = 1 2.94283e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38486 | 0.38486 | 0.38486 | 0.0 | 86.76 Neigh | 0.0082102 | 0.0082102 | 0.0082102 | 0.0 | 1.85 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 2.78 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.03755 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20706 -306.60696 -306.60696 45.939295 57.426235 7.7769788 72.614672 -306.60696 0 20800 -306.60702 -306.60702 0.36601609 -0.09239969 0.69842433 0.49202364 -306.60702 0 20900 -306.60702 -306.60702 0.0055284567 0.091927372 -0.0077130666 -0.067628935 -306.60702 0 21000 -306.60702 -306.60702 -0.0019026335 -0.0020665747 -0.0019884405 -0.0016528853 -306.60702 0 21071 -306.60702 -306.60702 0.00032271835 0.00031559916 0.00031199428 0.0003405616 -306.60702 0 Loop time of 0.442225 on 1 procs for 365 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 = -306.606963959 -306.607021462 -306.607021462 Force two-norm initial, final = 0.111969 8.78092e-07 Force max component initial, final = 0.0858232 4.0251e-07 Final line search alpha, max atom move = 1 4.0251e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39822 | 0.39822 | 0.39822 | 0.0 | 90.05 Neigh | 0.0078692 | 0.0078692 | 0.0078692 | 0.0 | 1.78 Comm | 0.0091918 | 0.0091918 | 0.0091918 | 0.0 | 2.08 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.08 Other | | 0.02652 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 21071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21071 -306.59984 -306.59984 44.960914 55.908494 7.4810692 71.493178 -306.59984 0 21100 -306.59989 -306.59989 11.379689 12.149616 14.832413 7.1570385 -306.59989 0 21200 -306.5999 -306.5999 0.14222624 0.20852253 -0.0058939079 0.22405011 -306.5999 0 21300 -306.5999 -306.5999 -0.032564281 -0.031693449 -0.040455218 -0.025544176 -306.5999 0 21348 -306.5999 -306.5999 0.0062278583 0.017693785 -0.013056637 0.014046427 -306.5999 0 Loop time of 0.232151 on 1 procs for 277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.599840063 -306.599895075 -306.599895075 Force two-norm initial, final = 0.109706 3.57074e-05 Force max component initial, final = 0.0845028 2.09137e-05 Final line search alpha, max atom move = 1 2.09137e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20149 | 0.20149 | 0.20149 | 0.0 | 86.79 Neigh | 0.0042698 | 0.0042698 | 0.0042698 | 0.0 | 1.84 Comm | 0.0066466 | 0.0066466 | 0.0066466 | 0.0 | 2.86 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.11 Other | | 0.01942 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21348 -306.59284 -306.59284 43.892098 54.224163 7.1590544 70.293076 -306.59284 0 21400 -306.59289 -306.59289 -3.2525504 -4.8922592 -2.6728161 -2.1925757 -306.59289 0 21500 -306.59289 -306.59289 -0.013322175 0.045049901 -0.012359495 -0.072656929 -306.59289 0 21600 -306.59289 -306.59289 4.641734e-05 0.001623114 -0.00048063128 -0.0010032307 -306.59289 0 21700 -306.59289 -306.59289 1.8416272e-05 0.0001085854 -7.4869584e-06 -4.5849628e-05 -306.59289 0 21800 -306.59289 -306.59289 -1.5640785e-09 -1.6559859e-09 3.1625974e-08 -3.4662224e-08 -306.59289 0 21856 -306.59289 -306.59289 7.2803933e-10 3.4423429e-09 2.5844119e-10 -1.5166661e-09 -306.59289 0 Loop time of 0.431524 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.59283769 -306.592890096 -306.592890096 Force two-norm initial, final = 0.107246 2.52233e-11 Force max component initial, final = 0.0830892 5.98724e-12 Final line search alpha, max atom move = 1 5.98724e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37733 | 0.37733 | 0.37733 | 0.0 | 87.44 Neigh | 0.0060434 | 0.0060434 | 0.0060434 | 0.0 | 1.40 Comm | 0.011991 | 0.011991 | 0.011991 | 0.0 | 2.78 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.10 Other | | 0.03563 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 21856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21856 -306.58597 -306.58597 42.722235 52.328994 6.853921 68.983789 -306.58597 0 21900 -306.58602 -306.58602 -0.53146308 -0.31681728 -4.7643747 3.4868027 -306.58602 0 22000 -306.58602 -306.58602 0.37568704 0.34662009 0.4640447 0.31639634 -306.58602 0 22100 -306.58602 -306.58602 0.0016550327 0.0013687076 0.0019776463 0.0016187442 -306.58602 0 22200 -306.58602 -306.58602 -3.9679924e-05 -3.6295886e-05 -4.1244279e-05 -4.1499608e-05 -306.58602 0 22277 -306.58602 -306.58602 3.0446588e-09 3.5347972e-07 2.3197323e-07 -5.7631897e-07 -306.58602 0 Loop time of 0.536584 on 1 procs for 421 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 = -306.585968935 -306.586018597 -306.586018597 Force two-norm initial, final = 0.104537 9.33001e-10 Force max component initial, final = 0.0815463 6.81272e-10 Final line search alpha, max atom move = 1 6.81272e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48735 | 0.48735 | 0.48735 | 0.0 | 90.82 Neigh | 0.0089085 | 0.0089085 | 0.0089085 | 0.0 | 1.66 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 1.88 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.07 Other | | 0.02981 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22277 -306.57925 -306.57925 41.475592 50.285362 6.5267641 67.614651 -306.57925 0 22300 -306.57929 -306.57929 -2.9270959 -5.8957423 -2.0769493 -0.808596 -306.57929 0 22400 -306.57929 -306.57929 -2.029668 -2.59219 -0.71478862 -2.7820254 -306.57929 0 22500 -306.57929 -306.57929 -0.59056781 -1.2144937 -0.41851446 -0.13869529 -306.57929 0 22600 -306.57929 -306.57929 -0.73530401 -0.83891907 -0.2584656 -1.1085274 -306.57929 0 22700 -306.57929 -306.57929 0.040361893 0.038082682 -0.0091423054 0.092145302 -306.57929 0 22800 -306.57929 -306.57929 0.014066618 0.011781943 0.0023238044 0.028094107 -306.57929 0 22900 -306.57929 -306.57929 0.031066887 0.00048659958 0.048218307 0.044495754 -306.57929 0 22950 -306.57929 -306.57929 0.0067562486 0.0043171554 0.0018720935 0.014079497 -306.57929 0 Loop time of 0.611157 on 1 procs for 673 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 = -306.579245134 -306.579291992 -306.579291992 Force two-norm initial, final = 0.101668 3.31147e-05 Force max component initial, final = 0.0799325 1.66444e-05 Final line search alpha, max atom move = 1 1.66444e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53712 | 0.53712 | 0.53712 | 0.0 | 87.89 Neigh | 0.0065753 | 0.0065753 | 0.0065753 | 0.0 | 1.08 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 2.67 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.10 Other | | 0.05039 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 22950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22950 -306.57268 -306.57268 40.158015 48.089319 6.1930862 66.191641 -306.57268 0 23000 -306.57272 -306.57272 -2.7531102 -2.2619865 -8.1864651 2.1891211 -306.57272 0 23100 -306.57272 -306.57272 0.0019493236 -0.048790142 -0.035777812 0.090415925 -306.57272 0 23200 -306.57272 -306.57272 -0.25667831 -0.24896736 -0.24194069 -0.27912689 -306.57272 0 23300 -306.57272 -306.57272 -0.073574387 -0.033677381 -0.10290329 -0.084142487 -306.57272 0 23400 -306.57272 -306.57272 -0.0018366818 -0.001670213 -0.0016696928 -0.0021701395 -306.57272 0 23486 -306.57272 -306.57272 -0.0016595116 -0.0015505839 -0.001569708 -0.001858243 -306.57272 0 Loop time of 0.487651 on 1 procs for 536 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 = -306.572677061 -306.572721062 -306.572721062 Force two-norm initial, final = 0.0986466 3.41862e-06 Force max component initial, final = 0.0782546 2.19689e-06 Final line search alpha, max atom move = 1 2.19689e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42709 | 0.42709 | 0.42709 | 0.0 | 87.58 Neigh | 0.0065722 | 0.0065722 | 0.0065722 | 0.0 | 1.35 Comm | 0.013123 | 0.013123 | 0.013123 | 0.0 | 2.69 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.10 Other | | 0.04027 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 23486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23486 -306.56627 -306.56627 38.752282 45.735205 5.8463974 64.675242 -306.56627 0 23500 -306.56631 -306.56631 -2.2544701 4.3100912 -19.683039 8.6095375 -306.56631 0 23600 -306.56632 -306.56632 0.2313534 0.2810272 0.080074914 0.33295809 -306.56632 0 23700 -306.56632 -306.56632 0.097436292 0.11947271 0.15295798 0.019878189 -306.56632 0 23800 -306.56632 -306.56632 0.036196033 0.0039113499 0.00082676691 0.10384998 -306.56632 0 23900 -306.56632 -306.56632 -0.00013824467 -3.1105648e-06 0.0018586039 -0.0022702273 -306.56632 0 24000 -306.56632 -306.56632 -1.2279964e-05 -1.0005417e-05 -1.3518648e-05 -1.3315825e-05 -306.56632 0 24100 -306.56632 -306.56632 -1.7183247e-06 -1.4473092e-06 -2.0701653e-06 -1.6374996e-06 -306.56632 0 24200 -306.56632 -306.56632 -9.7995219e-09 -1.5630657e-08 -7.6620752e-10 -1.3001701e-08 -306.56632 0 24300 -306.56632 -306.56632 -2.6752454e-09 1.305581e-09 -5.6889031e-09 -3.6424142e-09 -306.56632 0 24304 -306.56632 -306.56632 -1.3783148e-10 -6.6454829e-10 -2.8171742e-10 5.3277128e-10 -306.56632 0 Loop time of 1.54254 on 1 procs for 818 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 = -306.566274843 -306.566315968 -306.566315968 Force two-norm initial, final = 0.0954404 1.41732e-12 Force max component initial, final = 0.0764661 7.85712e-13 Final line search alpha, max atom move = 1 7.85712e-13 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3758 | 1.3758 | 1.3758 | 0.0 | 89.19 Neigh | 0.0073738 | 0.0073738 | 0.0073738 | 0.0 | 0.48 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 1.38 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.1371 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 24304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24304 -306.56005 -306.56005 37.287352 43.24886 5.4975065 63.11569 -306.56005 0 24400 -306.56008 -306.56008 -0.7927427 -0.38591563 -0.16740139 -1.8249111 -306.56008 0 24500 -306.56009 -306.56009 -0.90684997 -1.2272042 -0.57725075 -0.91609491 -306.56009 0 24600 -306.56009 -306.56009 -0.71808375 -0.091489576 -0.99814135 -1.0646203 -306.56009 0 24700 -306.56009 -306.56009 -0.068371116 -0.075394501 -0.094136635 -0.035582213 -306.56009 0 24800 -306.56009 -306.56009 0.0027659405 0.0028163852 0.0029141164 0.0025673199 -306.56009 0 24900 -306.56009 -306.56009 1.616997e-08 4.9250246e-08 -5.7363623e-08 5.6623288e-08 -306.56009 0 25000 -306.56009 -306.56009 3.1729268e-09 4.8449356e-09 2.6398038e-09 2.0340409e-09 -306.56009 0 25068 -306.56009 -306.56009 -3.9312092e-09 -4.6560931e-09 -5.5657703e-09 -1.5717642e-09 -306.56009 0 Loop time of 0.993244 on 1 procs for 764 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 = -306.56004803 -306.560086272 -306.560086272 Force two-norm initial, final = 0.0921174 9.71294e-12 Force max component initial, final = 0.0746262 6.58142e-12 Final line search alpha, max atom move = 1 6.58142e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87464 | 0.87464 | 0.87464 | 0.0 | 88.06 Neigh | 0.022016 | 0.022016 | 0.022016 | 0.0 | 2.22 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 1.95 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.08 Other | | 0.07629 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 25068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25068 -306.55401 -306.55401 35.754418 40.628591 5.1404656 61.494197 -306.55401 0 25100 -306.55404 -306.55404 8.0565478 7.8888996 2.6576572 13.623087 -306.55404 0 25200 -306.55404 -306.55404 0.2633819 0.17849869 0.62913075 -0.01748375 -306.55404 0 25300 -306.55404 -306.55404 0.27126616 0.043035272 0.12914496 0.64161826 -306.55404 0 25400 -306.55404 -306.55404 0.18284623 -0.15439558 0.45707661 0.24585766 -306.55404 0 25500 -306.55404 -306.55404 -0.0014515208 -0.011271788 0.0071040252 -0.00018679977 -306.55404 0 25578 -306.55404 -306.55404 -0.00060890327 -0.0028084196 0.0018122235 -0.00083051373 -306.55404 0 Loop time of 0.607957 on 1 procs for 510 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 = -306.554005561 -306.554040934 -306.554040934 Force two-norm initial, final = 0.0886661 1.00101e-05 Force max component initial, final = 0.0727128 3.32082e-06 Final line search alpha, max atom move = 1 3.32082e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53354 | 0.53354 | 0.53354 | 0.0 | 87.76 Neigh | 0.010324 | 0.010324 | 0.010324 | 0.0 | 1.70 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 2.02 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.07 Other | | 0.05127 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 25578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25578 -306.54816 -306.54816 34.156369 37.879592 4.7791907 59.810325 -306.54816 0 25600 -306.54818 -306.54818 -2.6634029 -2.3422873 -3.3647522 -2.2831691 -306.54818 0 25700 -306.54819 -306.54819 -1.5255714 -2.4094688 -0.91656685 -1.2506785 -306.54819 0 25800 -306.54819 -306.54819 -1.2419707 -1.2963413 -0.61355545 -1.8160154 -306.54819 0 25900 -306.54819 -306.54819 -0.86432301 -0.51767429 -0.85333921 -1.2219555 -306.54819 0 26000 -306.54819 -306.54819 0.025589465 0.020225846 0.02488517 0.031657379 -306.54819 0 26100 -306.54819 -306.54819 -0.0002485624 -0.00024522595 -0.00025458762 -0.00024587364 -306.54819 0 26160 -306.54819 -306.54819 1.2502485e-06 2.5327225e-07 1.2857138e-06 2.2117595e-06 -306.54819 0 Loop time of 0.701947 on 1 procs for 582 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 = -306.548155771 -306.548188318 -306.548188318 Force two-norm initial, final = 0.0850974 7.68111e-08 Force max component initial, final = 0.0707253 2.00835e-08 Final line search alpha, max atom move = 1 2.00835e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62327 | 0.62327 | 0.62327 | 0.0 | 88.79 Neigh | 0.0082903 | 0.0082903 | 0.0082903 | 0.0 | 1.18 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 2.03 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.05545 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 26160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26160 -306.54251 -306.54251 32.496172 35.015887 4.4089393 58.063689 -306.54251 0 26200 -306.54253 -306.54253 4.6105382 1.8360198 6.929309 5.0662857 -306.54253 0 26300 -306.54254 -306.54254 0.0065681479 0.028671788 -0.15381274 0.1448454 -306.54254 0 26400 -306.54254 -306.54254 -0.010539597 -0.0090221105 -0.011124115 -0.011472566 -306.54254 0 26500 -306.54254 -306.54254 0.0017579284 0.00093007338 0.0031356335 0.0012080784 -306.54254 0 26600 -306.54254 -306.54254 -1.3368464e-08 -4.5934242e-07 6.9734485e-07 -2.7810783e-07 -306.54254 0 26692 -306.54254 -306.54254 3.4280549e-09 -5.1544186e-09 8.3680239e-09 7.0705594e-09 -306.54254 0 Loop time of 0.479104 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.54250643 -306.542536177 -306.542536177 Force two-norm initial, final = 0.0814299 1.47328e-11 Force max component initial, final = 0.0686633 9.89645e-12 Final line search alpha, max atom move = 1 9.89645e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41825 | 0.41825 | 0.41825 | 0.0 | 87.30 Neigh | 0.0065229 | 0.0065229 | 0.0065229 | 0.0 | 1.36 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 2.80 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.10 Other | | 0.04031 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 26692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26692 -306.53706 -306.53706 30.771624 32.033144 4.0356918 56.246038 -306.53706 0 26700 -306.53708 -306.53708 0.30049301 0.34278379 3.4959868 -2.9372915 -306.53708 0 26800 -306.53709 -306.53709 -0.0018821376 0.0019088415 -0.021870592 0.014315337 -306.53709 0 26900 -306.53709 -306.53709 -0.007479889 -0.0098792258 -0.0033796737 -0.0091807674 -306.53709 0 26908 -306.53709 -306.53709 -0.0028954998 -0.010399711 0.0037736076 -0.0020603961 -306.53709 0 Loop time of 0.186325 on 1 procs for 216 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 = -306.537064623 -306.537091638 -306.537091638 Force two-norm initial, final = 0.0776628 3.27616e-05 Force max component initial, final = 0.066517 1.2299e-05 Final line search alpha, max atom move = 1 1.2299e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16013 | 0.16013 | 0.16013 | 0.0 | 85.94 Neigh | 0.0056958 | 0.0056958 | 0.0056958 | 0.0 | 3.06 Comm | 0.0051873 | 0.0051873 | 0.0051873 | 0.0 | 2.78 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.10 Other | | 0.01507 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26908 -306.53184 -306.53184 28.979965 28.927837 3.6621266 54.349932 -306.53184 0 27000 -306.53186 -306.53186 -1.0073388 -1.110668 -2.1199178 0.2085695 -306.53186 0 27100 -306.53186 -306.53186 -0.25078073 0.20773055 -0.19857235 -0.7615004 -306.53186 0 27200 -306.53186 -306.53186 -0.21474328 -0.15655615 -0.68410695 0.19643328 -306.53186 0 27300 -306.53186 -306.53186 -0.55132152 -0.80086919 -0.60658181 -0.24651357 -306.53186 0 27400 -306.53186 -306.53186 -0.092462786 -0.12280889 -0.049088118 -0.10549135 -306.53186 0 27500 -306.53186 -306.53186 -0.030255781 -0.021498809 -0.033575833 -0.035692701 -306.53186 0 27600 -306.53186 -306.53186 -0.019933617 -0.004936977 -0.018969432 -0.035894441 -306.53186 0 27676 -306.53186 -306.53186 -0.00070303365 -0.00069025663 -0.00069319566 -0.00072564865 -306.53186 0 Loop time of 0.707226 on 1 procs for 768 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 = -306.531836954 -306.53186119 -306.53186119 Force two-norm initial, final = 0.073801 1.68696e-06 Force max component initial, final = 0.0642775 8.58186e-07 Final line search alpha, max atom move = 1 8.58186e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62618 | 0.62618 | 0.62618 | 0.0 | 88.54 Neigh | 0.005811 | 0.005811 | 0.005811 | 0.0 | 0.82 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 2.52 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.10 Other | | 0.05659 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 27676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27676 -306.52683 -306.52683 27.124043 25.729037 3.2764882 52.366604 -306.52683 0 27700 -306.52685 -306.52685 -5.0701522 -2.036542 1.9728891 -15.146804 -306.52685 0 27800 -306.52685 -306.52685 -0.72180359 -0.037380039 -0.96350012 -1.1645306 -306.52685 0 27900 -306.52685 -306.52685 -0.25181527 -0.35546273 -0.34507634 -0.054906752 -306.52685 0 28000 -306.52685 -306.52685 -0.34076684 -0.32237945 -0.23351176 -0.46640931 -306.52685 0 28100 -306.52685 -306.52685 -0.0043070654 -0.0041933478 -0.0053445011 -0.0033833473 -306.52685 0 28200 -306.52685 -306.52685 5.2716586e-05 5.3593153e-05 5.2329954e-05 5.2226652e-05 -306.52685 0 28259 -306.52685 -306.52685 3.0548972e-07 -1.3948448e-05 1.441791e-05 4.4700722e-07 -306.52685 0 Loop time of 1.02905 on 1 procs for 583 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 = -306.526828846 -306.526850632 -306.526850632 Force two-norm initial, final = 0.0698662 2.49485e-08 Force max component initial, final = 0.0619346 1.70535e-08 Final line search alpha, max atom move = 1 1.70535e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85795 | 0.85795 | 0.85795 | 0.0 | 83.37 Neigh | 0.019817 | 0.019817 | 0.019817 | 0.0 | 1.93 Comm | 0.027225 | 0.027225 | 0.027225 | 0.0 | 2.65 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.1233 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 28259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28259 -306.52205 -306.52205 25.196065 22.410958 2.8931301 50.284106 -306.52205 0 28300 -306.52206 -306.52206 0.30607272 0.41602157 0.049695154 0.45250143 -306.52206 0 28400 -306.52207 -306.52207 -0.17325905 -0.17718172 -0.19246216 -0.15013327 -306.52207 0 28500 -306.52207 -306.52207 -0.10616986 -0.07648621 -0.078184942 -0.16383843 -306.52207 0 28600 -306.52207 -306.52207 -0.020336126 -0.030789665 -0.041297952 0.01107924 -306.52207 0 28700 -306.52207 -306.52207 -0.0098837169 -0.0093183534 -0.0099703221 -0.010362475 -306.52207 0 28800 -306.52207 -306.52207 -1.1167829e-05 -1.3421373e-05 -1.342735e-05 -6.6547656e-06 -306.52207 0 28900 -306.52207 -306.52207 1.8717889e-08 7.5803274e-08 -7.2293386e-08 5.2643778e-08 -306.52207 0 28980 -306.52207 -306.52207 1.2691665e-08 1.5512439e-08 1.1453811e-08 1.1108745e-08 -306.52207 0 Loop time of 0.605967 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 = -306.522045757 -306.522065065 -306.522065065 Force two-norm initial, final = 0.0658528 2.84165e-11 Force max component initial, final = 0.059474 1.8348e-11 Final line search alpha, max atom move = 1 1.8348e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53363 | 0.53363 | 0.53363 | 0.0 | 88.06 Neigh | 0.0050247 | 0.0050247 | 0.0050247 | 0.0 | 0.83 Comm | 0.016295 | 0.016295 | 0.016295 | 0.0 | 2.69 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.11 Other | | 0.05023 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 28980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28980 -306.51749 -306.51749 23.19096 18.979733 2.5066317 48.086516 -306.51749 0 29000 -306.5175 -306.5175 -7.1564259 -10.93778 -11.865106 1.3336079 -306.5175 0 29100 -306.51751 -306.51751 -0.086012549 0.31297674 -0.056510674 -0.51450371 -306.51751 0 29200 -306.51751 -306.51751 -0.09012977 0.18895778 0.013298567 -0.47264566 -306.51751 0 29300 -306.51751 -306.51751 -0.059945112 -0.0050396048 -0.24579189 0.070996164 -306.51751 0 29400 -306.51751 -306.51751 -0.0018968754 -0.005795977 -0.0016884067 0.0017937576 -306.51751 0 29500 -306.51751 -306.51751 0.0014227804 0.0023529424 0.00045858987 0.0014568088 -306.51751 0 29600 -306.51751 -306.51751 -4.6155426e-06 -1.2279974e-05 3.8664775e-06 -5.4331313e-06 -306.51751 0 29662 -306.51751 -306.51751 6.7504736e-07 -1.3742526e-07 5.4474017e-07 1.6178272e-06 -306.51751 0 Loop time of 0.634327 on 1 procs for 682 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 = -306.517491905 -306.517508839 -306.517508839 Force two-norm initial, final = 0.0617722 7.42515e-09 Force max component initial, final = 0.056877 1.91354e-09 Final line search alpha, max atom move = 1 1.91354e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56021 | 0.56021 | 0.56021 | 0.0 | 88.32 Neigh | 0.0068822 | 0.0068822 | 0.0068822 | 0.0 | 1.08 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 2.57 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05015 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 29662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29662 -306.51317 -306.51317 21.103047 15.433274 2.1182064 45.75766 -306.51317 0 29700 -306.51318 -306.51318 0.42403553 2.1031383 0.57018791 -1.4012196 -306.51318 0 29800 -306.51318 -306.51318 0.38359017 0.90848374 -0.012882207 0.25516897 -306.51318 0 29900 -306.51319 -306.51319 0.84376845 1.0520841 1.0319569 0.44726437 -306.51319 0 30000 -306.51319 -306.51319 0.23530648 0.021684884 0.12595054 0.55828403 -306.51319 0 30100 -306.51319 -306.51319 -0.019355929 -0.064188407 -0.062840019 0.068960638 -306.51319 0 30200 -306.51319 -306.51319 -0.023085473 -0.023226652 -0.021856036 -0.024173732 -306.51319 0 30300 -306.51319 -306.51319 0.00064571089 0.0023929479 -0.0078986479 0.0074428327 -306.51319 0 30400 -306.51319 -306.51319 1.8838709e-05 -0.00019968341 0.00022060921 3.5590321e-05 -306.51319 0 30500 -306.51319 -306.51319 8.7500345e-07 -3.2586833e-07 3.5962019e-07 2.5912585e-06 -306.51319 0 30591 -306.51319 -306.51319 8.400885e-10 -8.4260054e-09 -3.3234056e-09 1.4269677e-08 -306.51319 0 Loop time of 1.6057 on 1 procs for 929 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 = -306.513170844 -306.513185523 -306.513185523 Force two-norm initial, final = 0.0576391 2.87897e-11 Force max component initial, final = 0.0541244 1.68785e-11 Final line search alpha, max atom move = 1 1.68785e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4061 | 1.4061 | 1.4061 | 0.0 | 87.57 Neigh | 0.036947 | 0.036947 | 0.036947 | 0.0 | 2.30 Comm | 0.051755 | 0.051755 | 0.051755 | 0.0 | 3.22 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.06 Other | | 0.1097 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 30591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30591 -306.50909 -306.50909 18.924943 11.767553 1.7283853 43.27889 -306.50909 0 30600 -306.50909 -306.50909 1.0309924 6.8257917 14.482156 -18.214971 -306.50909 0 30700 -306.5091 -306.5091 0.035951841 -0.019463525 -0.032408081 0.15972713 -306.5091 0 30800 -306.5091 -306.5091 0.049593495 0.053688194 0.01273489 0.082357402 -306.5091 0 30900 -306.5091 -306.5091 0.015654957 0.012722697 0.013000684 0.021241489 -306.5091 0 31000 -306.5091 -306.5091 -0.0024861639 -0.0018068128 -0.0063187703 0.00066709141 -306.5091 0 31100 -306.5091 -306.5091 -0.00025830638 1.3151418e-05 -0.00073015154 -5.7919032e-05 -306.5091 0 31200 -306.5091 -306.5091 1.2851887e-06 -1.9400981e-05 3.4053341e-06 1.9851213e-05 -306.5091 0 31300 -306.5091 -306.5091 1.0946044e-07 8.4655943e-08 2.2484222e-07 1.8883161e-08 -306.5091 0 31375 -306.5091 -306.5091 -1.7378975e-08 -1.4582561e-08 -2.2411948e-08 -1.5142416e-08 -306.5091 0 Loop time of 0.832766 on 1 procs for 784 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 = -306.509085307 -306.509097863 -306.509097863 Force two-norm initial, final = 0.0534759 4.12469e-11 Force max component initial, final = 0.0511941 2.65122e-11 Final line search alpha, max atom move = 1 2.65122e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7451 | 0.7451 | 0.7451 | 0.0 | 89.47 Neigh | 0.0028958 | 0.0028958 | 0.0028958 | 0.0 | 0.35 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 2.38 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06405 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 31375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31375 -306.50524 -306.50524 16.648065 7.9771207 1.337562 40.629512 -306.50524 0 31400 -306.50525 -306.50525 -3.7394193 -3.7064202 -2.6719568 -4.8398808 -306.50525 0 31500 -306.50525 -306.50525 -0.0028053666 -0.059978866 -0.032725088 0.084287855 -306.50525 0 31600 -306.50525 -306.50525 0.00015264779 5.6015045e-05 0.00029422567 0.00010770264 -306.50525 0 31625 -306.50525 -306.50525 -5.6266287e-05 -0.0017044383 0.00061478741 0.00092085202 -306.50525 0 Loop time of 0.371349 on 1 procs for 250 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 = -306.505237165 -306.505247752 -306.505247752 Force two-norm initial, final = 0.0493196 2.62468e-06 Force max component initial, final = 0.0480616 2.01628e-06 Final line search alpha, max atom move = 1 2.01628e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33101 | 0.33101 | 0.33101 | 0.0 | 89.14 Neigh | 0.0065649 | 0.0065649 | 0.0065649 | 0.0 | 1.77 Comm | 0.0073714 | 0.0073714 | 0.0073714 | 0.0 | 1.99 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.08 Other | | 0.02604 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 31625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31625 -306.50163 -306.50163 14.263614 4.0546604 0.9467469 37.789435 -306.50163 0 31700 -306.50164 -306.50164 0.16159614 0.18130116 0.14078543 0.16270182 -306.50164 0 31800 -306.50164 -306.50164 0.095707987 0.13238904 0.079807238 0.074927688 -306.50164 0 31839 -306.50164 -306.50164 -0.0036872526 -0.0040832729 -0.003600553 -0.003377932 -306.50164 0 Loop time of 0.196847 on 1 procs for 214 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 = -306.501627408 -306.501636202 -306.501636202 Force two-norm initial, final = 0.0452346 9.85871e-06 Force max component initial, final = 0.0447032 4.83048e-06 Final line search alpha, max atom move = 1 4.83048e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16979 | 0.16979 | 0.16979 | 0.0 | 86.25 Neigh | 0.0050089 | 0.0050089 | 0.0050089 | 0.0 | 2.54 Comm | 0.0054438 | 0.0054438 | 0.0054438 | 0.0 | 2.77 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.10 Other | | 0.01638 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 31839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31839 -306.49826 -306.49826 11.793296 0.039816248 0.55076099 34.789309 -306.49826 0 31900 -306.49826 -306.49826 -0.12250682 1.9026525 -0.78802307 -1.4821499 -306.49826 0 32000 -306.49826 -306.49826 -0.1419675 -0.11651868 -0.13989294 -0.16949088 -306.49826 0 32100 -306.49826 -306.49826 -0.0012766664 6.7674429e-05 -0.0011048728 -0.0027928009 -306.49826 0 32185 -306.49826 -306.49826 1.2866876e-05 -2.8204842e-05 4.0592996e-05 2.6212474e-05 -306.49826 0 Loop time of 0.326069 on 1 procs for 346 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.498256203 -306.498263432 -306.498263432 Force two-norm initial, final = 0.041387 6.81872e-08 Force max component initial, final = 0.0411552 4.80225e-08 Final line search alpha, max atom move = 1 4.80225e-08 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28355 | 0.28355 | 0.28355 | 0.0 | 86.96 Neigh | 0.0052543 | 0.0052543 | 0.0052543 | 0.0 | 1.61 Comm | 0.0088918 | 0.0088918 | 0.0088918 | 0.0 | 2.73 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.11 Other | | 0.02798 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 32185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32185 -306.49512 -306.49512 9.2894507 -3.9997166 0.16257696 31.705492 -306.49512 0 32200 -306.49513 -306.49513 -0.75414448 -0.62032822 -0.51031177 -1.1317935 -306.49513 0 32300 -306.49513 -306.49513 -0.62934809 -0.56913228 -0.61619333 -0.70271867 -306.49513 0 32400 -306.49513 -306.49513 -0.23845034 -0.22179824 -0.3585753 -0.13497747 -306.49513 0 32500 -306.49513 -306.49513 -0.20877472 -0.15813812 -0.22289184 -0.24529421 -306.49513 0 32600 -306.49513 -306.49513 0.026885765 0.014221825 0.080489426 -0.014053956 -306.49513 0 32700 -306.49513 -306.49513 -0.0010238757 -0.00096525836 -0.0013039376 -0.00080243111 -306.49513 0 32800 -306.49513 -306.49513 0.00055087698 0.00061319369 0.00066053768 0.00037889957 -306.49513 0 32825 -306.49513 -306.49513 8.7312523e-05 0.00016047154 -0.00015204622 0.00025351225 -306.49513 0 Loop time of 0.606951 on 1 procs for 640 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.495123282 -306.495129223 -306.495129223 Force two-norm initial, final = 0.038024 4.15829e-07 Force max component initial, final = 0.0375078 2.99898e-07 Final line search alpha, max atom move = 1 2.99898e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53341 | 0.53341 | 0.53341 | 0.0 | 87.88 Neigh | 0.0028839 | 0.0028839 | 0.0028839 | 0.0 | 0.48 Comm | 0.016523 | 0.016523 | 0.016523 | 0.0 | 2.72 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.11 Other | | 0.05331 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 32825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32825 -306.49223 -306.49223 6.7439294 -8.0634274 -0.2291308 28.524347 -306.49223 0 32900 -306.49223 -306.49223 -0.10026657 -0.10265387 -0.48014479 0.28199894 -306.49223 0 33000 -306.49223 -306.49223 0.001510971 0.0089759118 -0.0044370718 -5.927002e-06 -306.49223 0 33100 -306.49223 -306.49223 0.00031998954 0.00037289023 0.00024336634 0.00034371206 -306.49223 0 33190 -306.49223 -306.49223 -1.5613079e-06 2.6827759e-05 0.00010389189 -0.00013540357 -306.49223 0 Loop time of 0.424628 on 1 procs for 365 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 = -306.492228106 -306.492233047 -306.492233047 Force two-norm initial, final = 0.0353109 2.05426e-07 Force max component initial, final = 0.0337451 1.60181e-07 Final line search alpha, max atom move = 1 1.60181e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38208 | 0.38208 | 0.38208 | 0.0 | 89.98 Neigh | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.58 Comm | 0.0092928 | 0.0092928 | 0.0092928 | 0.0 | 2.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.09 Other | | 0.03034 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 33190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33190 -306.48957 -306.48957 4.1603192 -12.140391 -0.61975862 25.241107 -306.48957 0 33200 -306.48957 -306.48957 1.946786 1.1332568 1.6895087 3.0175924 -306.48957 0 33300 -306.48957 -306.48957 -0.39020516 -0.20221226 -0.39075593 -0.57764727 -306.48957 0 33400 -306.48957 -306.48957 -0.13997348 -0.017560469 -0.39878825 -0.0035717187 -306.48957 0 33500 -306.48957 -306.48957 -0.073022183 0.020623562 -0.1299886 -0.10970151 -306.48957 0 33600 -306.48957 -306.48957 -0.07624755 -0.10917248 -0.029651725 -0.089918443 -306.48957 0 33700 -306.48957 -306.48957 9.7115728e-06 -0.00017236315 8.2555774e-05 0.00011894209 -306.48957 0 33800 -306.48957 -306.48957 2.0322327e-06 1.012051e-05 -4.8457334e-05 4.4433522e-05 -306.48957 0 33900 -306.48957 -306.48957 -9.0630693e-09 -6.2713953e-08 -3.7533707e-08 7.3058452e-08 -306.48957 0 34000 -306.48957 -306.48957 -2.1280628e-08 -5.3893476e-09 -4.9134975e-08 -9.3175599e-09 -306.48957 0 34059 -306.48957 -306.48957 1.2298139e-08 2.2686341e-08 -9.0830786e-09 2.3291155e-08 -306.48957 0 Loop time of 1.02341 on 1 procs for 869 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 = -306.489569835 -306.489574082 -306.489574082 Force two-norm initial, final = 0.0334466 4.01691e-11 Force max component initial, final = 0.0298613 2.75535e-11 Final line search alpha, max atom move = 1 2.75535e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90603 | 0.90603 | 0.90603 | 0.0 | 88.53 Neigh | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.19 Comm | 0.037446 | 0.037446 | 0.037446 | 0.0 | 3.66 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.09 Other | | 0.07694 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 34059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34059 -306.48715 -306.48715 1.5385988 -16.223439 -1.0098707 21.849106 -306.48715 0 34100 -306.48715 -306.48715 -0.85537253 -0.91638707 -0.89959699 -0.75013354 -306.48715 0 34200 -306.48715 -306.48715 -0.22660419 -0.11214885 -0.1833759 -0.38428781 -306.48715 0 34300 -306.48715 -306.48715 -0.38022418 -0.74896021 -0.15205845 -0.23965386 -306.48715 0 34400 -306.48715 -306.48715 -0.14063421 -0.26476032 -0.24725319 0.090110897 -306.48715 0 34500 -306.48715 -306.48715 -0.0049124774 0.0044248824 -0.02631303 0.0071507153 -306.48715 0 34600 -306.48715 -306.48715 0.0061457146 0.0082084522 0.0031718395 0.0070568521 -306.48715 0 34700 -306.48715 -306.48715 -8.2145923e-05 -5.9314419e-05 -9.1110036e-05 -9.6013313e-05 -306.48715 0 34800 -306.48715 -306.48715 4.6892011e-06 5.0873013e-06 4.1961641e-06 4.7841378e-06 -306.48715 0 34897 -306.48715 -306.48715 2.0546673e-09 -1.3983807e-09 -5.0980629e-10 8.072189e-09 -306.48715 0 Loop time of 0.907261 on 1 procs for 838 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 = -306.48714734 -306.487151211 -306.487151211 Force two-norm initial, final = 0.0326156 1.42606e-11 Force max component initial, final = 0.0258486 9.5495e-12 Final line search alpha, max atom move = 1 9.5495e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78495 | 0.78495 | 0.78495 | 0.0 | 86.52 Neigh | 0.0020766 | 0.0020766 | 0.0020766 | 0.0 | 0.23 Comm | 0.039275 | 0.039275 | 0.039275 | 0.0 | 4.33 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.07986 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 34897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34897 -306.48496 -306.48496 -1.121808 -20.306303 -1.398794 18.339673 -306.48496 0 34900 -306.48496 -306.48496 -5.2732454 11.327369 -12.175674 -14.971432 -306.48496 0 35000 -306.48496 -306.48496 -0.4437812 -0.13749668 -0.43646589 -0.75738104 -306.48496 0 35100 -306.48496 -306.48496 -0.15408762 -0.21059885 -0.080940782 -0.17072324 -306.48496 0 35200 -306.48496 -306.48496 -0.15707321 -0.10168009 -0.17703268 -0.19250687 -306.48496 0 35300 -306.48496 -306.48496 0.0016473221 0.0060343616 -0.0070342387 0.0059418432 -306.48496 0 35400 -306.48496 -306.48496 0.0016374614 0.0017194014 0.0015064576 0.0016865251 -306.48496 0 35500 -306.48496 -306.48496 7.1526023e-07 2.2918195e-06 1.5421032e-06 -1.6881419e-06 -306.48496 0 35585 -306.48496 -306.48496 9.1497907e-09 1.9515151e-08 5.8730992e-09 2.0611215e-09 -306.48496 0 Loop time of 0.801559 on 1 procs for 688 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 = -306.4849592 -306.484963031 -306.484963031 Force two-norm initial, final = 0.0329333 2.92614e-11 Force max component initial, final = 0.0240235 2.30883e-11 Final line search alpha, max atom move = 1 2.30883e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71721 | 0.71721 | 0.71721 | 0.0 | 89.48 Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.26 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 2.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.09 Other | | 0.06252 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 35585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35585 -306.483 -306.483 -3.8203448 -24.381524 -1.7865235 14.707013 -306.483 0 35600 -306.48301 -306.48301 0.86249757 0.81474138 -0.90566136 2.6784127 -306.48301 0 35700 -306.48301 -306.48301 0.63787867 0.9286116 1.1643077 -0.17928324 -306.48301 0 35800 -306.48301 -306.48301 0.13284055 0.28457174 0.054332084 0.059617821 -306.48301 0 35900 -306.48301 -306.48301 0.21159218 0.15632927 -0.0010704317 0.4795177 -306.48301 0 36000 -306.48301 -306.48301 -0.0030939725 0.00090509855 -0.0054717141 -0.004715302 -306.48301 0 36100 -306.48301 -306.48301 -6.8641457e-05 0.00012772813 -0.00038856092 5.4908417e-05 -306.48301 0 36200 -306.48301 -306.48301 -3.3645477e-05 9.8467255e-05 -0.00016710392 -3.2299767e-05 -306.48301 0 36300 -306.48301 -306.48301 -2.6068473e-06 -4.5957844e-06 -6.0920682e-07 -2.6155506e-06 -306.48301 0 36400 -306.48301 -306.48301 5.2680218e-09 2.4206863e-08 -2.8962495e-08 2.0559697e-08 -306.48301 0 36443 -306.48301 -306.48301 -4.8194289e-08 -5.8849111e-08 -4.992021e-08 -3.5813548e-08 -306.48301 0 Loop time of 1.04024 on 1 procs for 858 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 = -306.483003716 -306.483007858 -306.483007858 Force two-norm initial, final = 0.0344065 1.01181e-10 Force max component initial, final = 0.0288447 6.96239e-11 Final line search alpha, max atom move = 1 6.96239e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92 | 0.92 | 0.92 | 0.0 | 88.44 Neigh | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.16 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 2.32 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.09 Other | | 0.09333 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36443 -306.48128 -306.48128 -6.5224877 -28.39761 -2.1729894 11.003136 -306.48128 0 36500 -306.48128 -306.48128 -0.96473125 -0.8659628 -0.84093319 -1.1872978 -306.48128 0 36600 -306.48128 -306.48128 0.048892736 0.05218301 0.049673796 0.044821402 -306.48128 0 36700 -306.48128 -306.48128 0.0025742463 -0.022352676 0.024772528 0.0053028872 -306.48128 0 36800 -306.48128 -306.48128 0.00035088028 -0.0057295451 0.008254374 -0.0014721881 -306.48128 0 36900 -306.48128 -306.48128 -6.7899589e-07 2.0566861e-05 1.8356566e-05 -4.0960415e-05 -306.48128 0 37000 -306.48128 -306.48128 3.9760392e-08 5.8358317e-08 1.9375128e-08 4.1547731e-08 -306.48128 0 37004 -306.48128 -306.48128 4.6717881e-09 -1.958606e-08 1.1646502e-08 2.1954923e-08 -306.48128 0 Loop time of 0.777439 on 1 procs for 561 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 = -306.481278998 -306.481283829 -306.481283829 Force two-norm initial, final = 0.0369093 4.21432e-11 Force max component initial, final = 0.0335957 2.59728e-11 Final line search alpha, max atom move = 1 2.59728e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66241 | 0.66241 | 0.66241 | 0.0 | 85.20 Neigh | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 0.25 Comm | 0.027999 | 0.027999 | 0.027999 | 0.0 | 3.60 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.08 Other | | 0.08427 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37004 -306.47978 -306.47978 -9.1865638 -32.29336 -2.5580972 7.2917656 -306.47978 0 37100 -306.47979 -306.47979 -0.02507782 -0.23331773 0.016099517 0.14198475 -306.47979 0 37200 -306.47979 -306.47979 -0.0029773902 -0.0024556461 0.02766264 -0.034139165 -306.47979 0 37300 -306.47979 -306.47979 5.4799818e-05 9.6637204e-05 -0.00028646666 0.00035422891 -306.47979 0 37400 -306.47979 -306.47979 1.1578529e-05 1.2277496e-05 1.2283069e-05 1.0175021e-05 -306.47979 0 37500 -306.47979 -306.47979 5.7490219e-09 -1.1681618e-07 4.1971614e-08 9.2091636e-08 -306.47979 0 37600 -306.47979 -306.47979 1.034564e-08 1.0096501e-08 8.9315946e-09 1.2008826e-08 -306.47979 0 37647 -306.47979 -306.47979 1.279361e-08 1.3669758e-08 1.3429124e-08 1.1281948e-08 -306.47979 0 Loop time of 0.700243 on 1 procs for 643 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 = -306.479783278 -306.479789185 -306.479789185 Force two-norm initial, final = 0.0401983 2.64524e-11 Force max component initial, final = 0.0382042 1.61723e-11 Final line search alpha, max atom move = 1 1.61723e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61969 | 0.61969 | 0.61969 | 0.0 | 88.50 Neigh | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.15 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.58 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.11 Other | | 0.0606 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 37647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37647 -306.47851 -306.47851 -11.802364 -36.048537 -2.9417102 3.5831543 -306.47851 0 37700 -306.47852 -306.47852 -0.22286675 -0.28865674 0.045031777 -0.42497529 -306.47852 0 37800 -306.47852 -306.47852 -0.13759958 -0.12265386 0.030062251 -0.32020712 -306.47852 0 37900 -306.47852 -306.47852 -0.13954583 -0.15086959 -0.12435649 -0.14341142 -306.47852 0 38000 -306.47852 -306.47852 0.038262646 0.035436054 0.045935122 0.033416762 -306.47852 0 38100 -306.47852 -306.47852 -1.1070904e-06 3.9732589e-06 -0.0005726362 0.00056534167 -306.47852 0 38200 -306.47852 -306.47852 -0.00011168814 -0.0001093417 -0.00011106382 -0.00011465889 -306.47852 0 38300 -306.47852 -306.47852 -1.1970518e-05 -9.6159784e-06 -1.3200939e-05 -1.3094636e-05 -306.47852 0 38400 -306.47852 -306.47852 -9.0309457e-09 -3.6770373e-09 -1.1653301e-08 -1.1762499e-08 -306.47852 0 38500 -306.47852 -306.47852 -1.6762868e-08 -1.3794321e-08 -2.1353099e-08 -1.5141183e-08 -306.47852 0 38600 -306.47852 -306.47852 -8.4763611e-10 -1.1428129e-09 -3.8545897e-10 -1.0146365e-09 -306.47852 0 38650 -306.47852 -306.47852 -8.7193992e-10 5.9007788e-10 8.7279042e-11 -3.2931767e-09 -306.47852 0 Loop time of 1.44539 on 1 procs for 1003 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 = -306.478514993 -306.478522355 -306.478522355 Force two-norm initial, final = 0.0440319 4.07266e-12 Force max component initial, final = 0.0426461 3.89575e-12 Final line search alpha, max atom move = 1 3.89575e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 91.25 Neigh | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.08 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 1.91 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.08 Other | | 0.09637 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38650 -306.47747 -306.47747 -14.361027 -39.645101 -3.3236851 -0.1142958 -306.47747 0 38700 -306.47748 -306.47748 -0.22296618 -0.18156901 -0.26703078 -0.22029875 -306.47748 0 38800 -306.47748 -306.47748 -0.095634727 -0.079655968 -0.11217572 -0.095072491 -306.47748 0 38900 -306.47748 -306.47748 -0.025319704 -0.03274592 -0.019894303 -0.02331889 -306.47748 0 39000 -306.47748 -306.47748 -0.021936242 0.027855498 -0.065293713 -0.028370512 -306.47748 0 39100 -306.47748 -306.47748 -0.0019185683 -0.0023794171 0.00043988761 -0.0038161755 -306.47748 0 39200 -306.47748 -306.47748 -1.0787071e-05 -9.0684937e-06 -1.2271966e-05 -1.1020753e-05 -306.47748 0 39300 -306.47748 -306.47748 4.3676616e-07 4.2070629e-07 3.7308247e-07 5.1650973e-07 -306.47748 0 39400 -306.47748 -306.47748 -1.1626893e-08 -1.3655587e-08 -9.7845193e-09 -1.1440573e-08 -306.47748 0 39500 -306.47748 -306.47748 2.985779e-09 3.4078294e-09 4.370837e-09 1.1786706e-09 -306.47748 0 Loop time of 0.867185 on 1 procs for 850 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 = -306.477472765 -306.477481952 -306.477481952 Force two-norm initial, final = 0.0482108 6.97577e-12 Force max component initial, final = 0.0469 5.17047e-12 Final line search alpha, max atom move = 1 5.17047e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75337 | 0.75337 | 0.75337 | 0.0 | 86.88 Neigh | 0.017095 | 0.017095 | 0.017095 | 0.0 | 1.97 Comm | 0.022036 | 0.022036 | 0.022036 | 0.0 | 2.54 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.10 Other | | 0.07363 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 39500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39500 -306.47666 -306.47666 -16.853679 -43.065527 -3.7038922 -3.7916167 -306.47666 0 39600 -306.47667 -306.47667 0.6913835 -0.0043517133 1.6013971 0.47710514 -306.47667 0 39700 -306.47667 -306.47667 0.52550709 0.2673513 0.98282665 0.32634331 -306.47667 0 39800 -306.47667 -306.47667 0.12040834 0.0274713 0.35349863 -0.019744914 -306.47667 0 39900 -306.47667 -306.47667 -0.011840282 0.010873431 -0.020136897 -0.026257381 -306.47667 0 40000 -306.47667 -306.47667 -0.030833598 -0.03360446 -0.029177972 -0.029718363 -306.47667 0 40100 -306.47667 -306.47667 0.00015460134 6.0624425e-05 0.00018159891 0.0002215807 -306.47667 0 40125 -306.47667 -306.47667 6.3941405e-06 1.8629031e-05 3.7573058e-06 -3.203915e-06 -306.47667 0 Loop time of 0.70074 on 1 procs for 625 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 = -306.476655381 -306.476666746 -306.476666746 Force two-norm initial, final = 0.0525809 8.14257e-08 Force max component initial, final = 0.0509451 2.20382e-08 Final line search alpha, max atom move = 1 2.20382e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62927 | 0.62927 | 0.62927 | 0.0 | 89.80 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Comm | 0.016167 | 0.016167 | 0.016167 | 0.0 | 2.31 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.0538 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40125 -306.47606 -306.47606 -19.271701 -46.292998 -4.0823008 -7.4398042 -306.47606 0 40200 -306.47608 -306.47608 1.3255129 1.7020321 1.7134932 0.56101334 -306.47608 0 40300 -306.47608 -306.47608 0.88087856 0.95932853 0.40892729 1.2743799 -306.47608 0 40400 -306.47608 -306.47608 0.3289922 0.13140895 0.35128795 0.50427971 -306.47608 0 40500 -306.47608 -306.47608 0.0084452909 0.0090421018 -0.00069051981 0.016984291 -306.47608 0 40594 -306.47608 -306.47608 0.0063188678 -0.023690518 0.016094813 0.026552309 -306.47608 0 Loop time of 0.471421 on 1 procs for 469 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.476061752 -306.476075629 -306.476075629 Force two-norm initial, final = 0.0570257 4.66028e-05 Force max component initial, final = 0.0547616 3.14085e-05 Final line search alpha, max atom move = 1 3.14085e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41291 | 0.41291 | 0.41291 | 0.0 | 87.59 Neigh | 0.0028358 | 0.0028358 | 0.0028358 | 0.0 | 0.60 Comm | 0.012759 | 0.012759 | 0.012759 | 0.0 | 2.71 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.11 Other | | 0.04232 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 40594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40594 -306.47569 -306.47569 -21.60004 -49.334992 -4.4428066 -11.02232 -306.47569 0 40600 -306.4757 -306.4757 -0.48930431 -2.1929537 0.43287517 0.29216555 -306.4757 0 40700 -306.47571 -306.47571 0.055814993 0.26233907 0.16698942 -0.26188351 -306.47571 0 40800 -306.47571 -306.47571 0.32082084 0.34185554 0.26016393 0.36044304 -306.47571 0 40900 -306.47571 -306.47571 0.071129639 0.080894936 0.15853307 -0.026039092 -306.47571 0 41000 -306.47571 -306.47571 0.035283921 0.038949749 0.029415185 0.03748683 -306.47571 0 41100 -306.47571 -306.47571 0.008691349 0.0098210992 0.011048868 0.0052040799 -306.47571 0 41200 -306.47571 -306.47571 4.1190737e-06 -2.2536656e-06 -4.9386251e-06 1.9549512e-05 -306.47571 0 41300 -306.47571 -306.47571 1.7049796e-05 1.5639219e-05 1.9863073e-05 1.5647094e-05 -306.47571 0 41400 -306.47571 -306.47571 1.7859904e-08 -6.5744304e-08 6.742394e-08 5.1900075e-08 -306.47571 0 41493 -306.47571 -306.47571 -1.1819944e-09 -3.0007035e-10 3.3137265e-10 -3.5772854e-09 -306.47571 0 Loop time of 1.08047 on 1 procs for 899 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 = -306.475690877 -306.475707568 -306.475707568 Force two-norm initial, final = 0.0614748 4.64992e-12 Force max component initial, final = 0.0583581 4.2314e-12 Final line search alpha, max atom move = 1 4.2314e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93305 | 0.93305 | 0.93305 | 0.0 | 86.36 Neigh | 0.0025361 | 0.0025361 | 0.0025361 | 0.0 | 0.23 Comm | 0.024224 | 0.024224 | 0.024224 | 0.0 | 2.24 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.09 Other | | 0.1196 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 41493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41493 -306.47554 -306.47554 -23.847554 -52.104454 -4.8331955 -14.605013 -306.47554 0 41500 -306.47556 -306.47556 -10.29905 -11.02792 -8.9365932 -10.932638 -306.47556 0 41600 -306.47556 -306.47556 -0.046991064 -0.17469274 -0.34933497 0.38305452 -306.47556 0 41700 -306.47556 -306.47556 -0.053983577 -0.055992614 -0.087122283 -0.018835834 -306.47556 0 41800 -306.47556 -306.47556 0.00039696401 0.001335491 -0.0084677935 0.0083231945 -306.47556 0 41900 -306.47556 -306.47556 0.00021971317 0.0032607546 0.0019237264 -0.0045253415 -306.47556 0 42000 -306.47556 -306.47556 9.6939035e-05 1.0952052e-05 -1.7214786e-05 0.00029707984 -306.47556 0 42100 -306.47556 -306.47556 -3.7925421e-07 -4.004128e-07 -4.0419688e-07 -3.3315295e-07 -306.47556 0 42200 -306.47556 -306.47556 -6.2791812e-08 -6.1516403e-08 -8.1621576e-08 -4.5237457e-08 -306.47556 0 42293 -306.47556 -306.47556 -1.3391125e-09 -6.5886897e-10 -1.1575064e-09 -2.2009622e-09 -306.47556 0 Loop time of 1.04572 on 1 procs for 800 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475541737 -306.475561539 -306.475561539 Force two-norm initial, final = 0.0658026 5.88508e-12 Force max component initial, final = 0.0616318 2.60332e-12 Final line search alpha, max atom move = 1 2.60332e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92147 | 0.92147 | 0.92147 | 0.0 | 88.12 Neigh | 0.003293 | 0.003293 | 0.003293 | 0.0 | 0.31 Comm | 0.049397 | 0.049397 | 0.049397 | 0.0 | 4.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.08 Other | | 0.07054 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 42293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42293 -306.47561 -306.47561 -25.987511 -54.65806 -5.2054538 -18.099018 -306.47561 0 42300 -306.47563 -306.47563 -4.7685982 -5.3155463 -4.3796859 -4.6105624 -306.47563 0 42400 -306.47564 -306.47564 -0.57614912 -1.3029086 -0.34224446 -0.083294328 -306.47564 0 42500 -306.47564 -306.47564 -0.39179115 -0.30938317 -0.19642477 -0.66956552 -306.47564 0 42600 -306.47564 -306.47564 -0.54485315 -0.56763516 -0.68231477 -0.38460952 -306.47564 0 42700 -306.47564 -306.47564 -0.054938099 -0.028734237 -0.1130126 -0.02306746 -306.47564 0 42800 -306.47564 -306.47564 -0.00034902889 -0.00088703749 0.00089208142 -0.0010521306 -306.47564 0 42900 -306.47564 -306.47564 7.4064371e-05 4.4254759e-07 0.00010445433 0.00011729623 -306.47564 0 43000 -306.47564 -306.47564 3.1996624e-08 -7.0782935e-08 1.7332477e-07 -6.5519578e-09 -306.47564 0 43100 -306.47564 -306.47564 -1.59066e-08 -1.2523073e-08 9.391245e-08 -1.2910918e-07 -306.47564 0 43140 -306.47564 -306.47564 1.4282144e-08 1.4896406e-08 1.5542191e-08 1.2407835e-08 -306.47564 0 Loop time of 1.59636 on 1 procs for 847 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 = -306.475613307 -306.475636456 -306.475636456 Force two-norm initial, final = 0.0700097 3.45758e-11 Force max component initial, final = 0.0646496 1.83819e-11 Final line search alpha, max atom move = 1 1.83819e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 91.20 Neigh | 0.0019417 | 0.0019417 | 0.0019417 | 0.0 | 0.12 Comm | 0.036054 | 0.036054 | 0.036054 | 0.0 | 2.26 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.016063 | 0.016063 | 0.016063 | 0.0 | 1.01 Other | | 0.0863 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43140 -306.4759 -306.4759 -28.017115 -56.958209 -5.5754862 -21.517649 -306.4759 0 43200 -306.47593 -306.47593 -0.93731843 -2.3235036 0.21741308 -0.70586482 -306.47593 0 43300 -306.47593 -306.47593 -0.1975935 -0.12277849 -0.15060225 -0.31939975 -306.47593 0 43400 -306.47593 -306.47593 -0.32561839 -0.1292306 -0.074990672 -0.77263391 -306.47593 0 43500 -306.47593 -306.47593 -0.18098189 -1.2813971 0.074865559 0.66358586 -306.47593 0 43600 -306.47593 -306.47593 0.028951247 0.03675633 0.023929623 0.026167789 -306.47593 0 43700 -306.47593 -306.47593 0.00027615301 0.0003200108 0.00025587456 0.00025257368 -306.47593 0 43800 -306.47593 -306.47593 1.9773144e-07 2.1741558e-07 -1.6087952e-07 5.3665826e-07 -306.47593 0 43868 -306.47593 -306.47593 -1.1078787e-07 -1.7921461e-07 -2.7074179e-07 1.1759279e-07 -306.47593 0 Loop time of 0.652465 on 1 procs for 728 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 = -306.475904375 -306.475931076 -306.475931076 Force two-norm initial, final = 0.0740321 4.72009e-10 Force max component initial, final = 0.0673671 3.20191e-10 Final line search alpha, max atom move = 1 3.20191e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57863 | 0.57863 | 0.57863 | 0.0 | 88.68 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.11 Comm | 0.017043 | 0.017043 | 0.017043 | 0.0 | 2.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.10 Other | | 0.05523 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43868 -306.47641 -306.47641 -29.927473 -58.991968 -5.9431641 -24.847286 -306.47641 0 43900 -306.47644 -306.47644 0.71641337 0.10617766 1.3306236 0.71243882 -306.47644 0 44000 -306.47644 -306.47644 -0.15555445 0.13170099 -0.16587509 -0.43248924 -306.47644 0 44100 -306.47644 -306.47644 -0.19003055 -0.20009848 -0.14315254 -0.22684063 -306.47644 0 44200 -306.47644 -306.47644 -0.052596923 -0.14389841 0.0035309129 -0.017423276 -306.47644 0 44300 -306.47644 -306.47644 0.0024007317 0.0094450164 -0.013574185 0.011331364 -306.47644 0 44320 -306.47644 -306.47644 0.015023384 0.0028035939 0.037875576 0.0043909829 -306.47644 0 Loop time of 0.390753 on 1 procs for 452 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.476413486 -306.476443898 -306.476443898 Force two-norm initial, final = 0.0778312 4.65014e-05 Force max component initial, final = 0.069769 4.47908e-05 Final line search alpha, max atom move = 1 4.47908e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34701 | 0.34701 | 0.34701 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0104 | 0.0104 | 0.0104 | 0.0 | 2.66 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.10 Other | | 0.03283 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44320 -306.47714 -306.47714 -31.694507 -60.74458 -6.2703117 -28.06863 -306.47714 0 44400 -306.47717 -306.47717 -1.7579141 -0.55366017 -2.8397344 -1.8803478 -306.47717 0 44500 -306.47717 -306.47717 -0.58892247 -1.3535038 0.1680169 -0.5812805 -306.47717 0 44600 -306.47717 -306.47717 -0.16698388 -0.10198986 -0.25451028 -0.1444515 -306.47717 0 44700 -306.47717 -306.47717 -0.047382876 0.32924805 -0.54258763 0.071190961 -306.47717 0 44759 -306.47717 -306.47717 0.029323911 0.034926527 0.028507687 0.024537519 -306.47717 0 Loop time of 0.395599 on 1 procs for 439 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 = -306.477138796 -306.477173038 -306.477173038 Force two-norm initial, final = 0.0813637 7.17312e-05 Force max component initial, final = 0.0718379 4.13053e-05 Final line search alpha, max atom move = 1 4.13053e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34738 | 0.34738 | 0.34738 | 0.0 | 87.81 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.19 Comm | 0.015833 | 0.015833 | 0.015833 | 0.0 | 4.00 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.10 Other | | 0.03118 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44759 -306.47808 -306.47808 -33.326512 -62.179429 -6.6424141 -31.157694 -306.47808 0 44800 -306.47811 -306.47811 -0.8319936 -1.9695023 0.57862147 -1.1051 -306.47811 0 44900 -306.47812 -306.47812 0.00066572461 -0.00021922431 -0.0034297023 0.0056461005 -306.47812 0 45000 -306.47812 -306.47812 0.15226439 0.27356093 0.040684545 0.1425477 -306.47812 0 45100 -306.47812 -306.47812 0.16472978 0.093697586 0.25146382 0.14902792 -306.47812 0 45200 -306.47812 -306.47812 0.00058740146 0.00045627251 0.00097573951 0.00033019236 -306.47812 0 45281 -306.47812 -306.47812 -1.1683557e-06 -6.1484131e-07 -1.1674326e-06 -1.7227933e-06 -306.47812 0 Loop time of 0.448546 on 1 procs for 522 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 = -306.478078078 -306.478116111 -306.478116111 Force two-norm initial, final = 0.0845788 1.09801e-08 Force max component initial, final = 0.0735305 2.81983e-09 Final line search alpha, max atom move = 1 2.81983e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39768 | 0.39768 | 0.39768 | 0.0 | 88.66 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.21 Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 2.59 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.10 Other | | 0.03775 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45281 -306.47923 -306.47923 -34.855576 -63.38335 -7.0297867 -34.153592 -306.47923 0 45300 -306.47926 -306.47926 1.7122445 0.76906381 2.6812481 1.6864216 -306.47926 0 45400 -306.47927 -306.47927 -0.23455215 0.075893666 -0.40299564 -0.37655446 -306.47927 0 45500 -306.47927 -306.47927 -0.077576634 -0.10123517 -0.096454477 -0.035040255 -306.47927 0 45597 -306.47927 -306.47927 0.02047524 0.017669 0.024467842 0.019288877 -306.47927 0 Loop time of 0.300337 on 1 procs for 316 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 = -306.479228116 -306.479270074 -306.479270074 Force two-norm initial, final = 0.0875747 5.01515e-05 Force max component initial, final = 0.0749495 2.89295e-05 Final line search alpha, max atom move = 1 2.89295e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26239 | 0.26239 | 0.26239 | 0.0 | 87.36 Neigh | 0.0029156 | 0.0029156 | 0.0029156 | 0.0 | 0.97 Comm | 0.0086634 | 0.0086634 | 0.0086634 | 0.0 | 2.88 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.10 Other | | 0.02601 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 45597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45597 -306.48059 -306.48059 -36.180211 -64.225709 -7.360664 -36.954261 -306.48059 0 45600 -306.48059 -306.48059 24.552601 40.197454 8.5934645 24.866884 -306.48059 0 45700 -306.48063 -306.48063 -0.42212949 -0.051778265 -0.48667888 -0.72793132 -306.48063 0 45800 -306.48063 -306.48063 0.083746201 0.055116577 0.11394719 0.082174834 -306.48063 0 45900 -306.48063 -306.48063 0.038173084 0.057776399 -0.065575529 0.12231838 -306.48063 0 46000 -306.48063 -306.48063 -0.034749252 -0.030766531 -0.03492364 -0.038557585 -306.48063 0 46100 -306.48063 -306.48063 -0.00065895809 -0.0019706936 -0.015310933 0.015304752 -306.48063 0 46200 -306.48063 -306.48063 0.0007523926 0.0010216554 0.00070860072 0.00052692167 -306.48063 0 46300 -306.48063 -306.48063 2.0556956e-07 5.7664321e-07 2.8240357e-06 -2.7839702e-06 -306.48063 0 46312 -306.48063 -306.48063 2.5979652e-07 3.7972976e-06 1.6968648e-05 -1.9986557e-05 -306.48063 0 Loop time of 0.611904 on 1 procs for 715 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.480585385 -306.480631077 -306.480631077 Force two-norm initial, final = 0.0901466 3.18658e-08 Force max component initial, final = 0.0759406 2.36316e-08 Final line search alpha, max atom move = 1 2.36316e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54371 | 0.54371 | 0.54371 | 0.0 | 88.86 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.12 Comm | 0.016041 | 0.016041 | 0.016041 | 0.0 | 2.62 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.10 Other | | 0.05064 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46312 -306.48214 -306.48214 -37.382617 -64.789053 -7.7359762 -39.622821 -306.48214 0 46400 -306.48219 -306.48219 2.0272563 4.3646619 -0.11087567 1.8279828 -306.48219 0 46500 -306.48219 -306.48219 0.83671344 0.47881885 1.6525185 0.37880298 -306.48219 0 46600 -306.48219 -306.48219 0.46986575 0.34871436 0.69781203 0.36307087 -306.48219 0 46700 -306.48219 -306.48219 -0.87017888 -1.5101502 -0.91025942 -0.19012699 -306.48219 0 46800 -306.48219 -306.48219 0.011845117 0.013068353 0.010945933 0.011521066 -306.48219 0 46900 -306.48219 -306.48219 0.00042176107 0.00038889349 0.00046220616 0.00041418356 -306.48219 0 47000 -306.48219 -306.48219 2.3554761e-07 2.6108475e-07 2.4113476e-07 2.0442333e-07 -306.48219 0 47023 -306.48219 -306.48219 -8.7883195e-08 -2.8290239e-07 3.0064294e-07 -2.8139013e-07 -306.48219 0 Loop time of 0.630625 on 1 procs for 711 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 = -306.48214493 -306.482194291 -306.482194291 Force two-norm initial, final = 0.0924232 5.96863e-10 Force max component initial, final = 0.0766015 3.55414e-10 Final line search alpha, max atom move = 1 3.55414e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55803 | 0.55803 | 0.55803 | 0.0 | 88.49 Neigh | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.11 Comm | 0.017256 | 0.017256 | 0.017256 | 0.0 | 2.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.11 Other | | 0.05377 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 47023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47023 -306.4839 -306.4839 -38.393734 -65.015651 -8.0818592 -42.083693 -306.4839 0 47100 -306.48395 -306.48395 -8.07121 -11.563878 -7.9140357 -4.7357164 -306.48395 0 47200 -306.48395 -306.48395 -0.17684915 0.13667038 -0.57464486 -0.092572964 -306.48395 0 47300 -306.48395 -306.48395 -0.27492917 -0.21511664 -0.35449781 -0.25517306 -306.48395 0 47400 -306.48395 -306.48395 0.24765017 0.11392994 0.39687756 0.23214299 -306.48395 0 47500 -306.48395 -306.48395 0.0021942237 0.0016287103 0.0031788854 0.0017750755 -306.48395 0 47600 -306.48395 -306.48395 0.0006358834 0.00074117859 0.00052401001 0.0006424616 -306.48395 0 47700 -306.48395 -306.48395 2.7488349e-07 -3.4634156e-06 5.4981267e-06 -1.2100605e-06 -306.48395 0 47800 -306.48395 -306.48395 5.9507756e-07 1.062512e-06 8.5166293e-07 -1.2894224e-07 -306.48395 0 47819 -306.48395 -306.48395 -7.1578821e-09 3.0137554e-09 -2.8139425e-08 3.6520234e-09 -306.48395 0 Loop time of 0.70408 on 1 procs for 796 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 = -306.483900992 -306.483953755 -306.483953755 Force two-norm initial, final = 0.0942867 8.08298e-11 Force max component initial, final = 0.0768639 3.32633e-11 Final line search alpha, max atom move = 1 3.32633e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6217 | 0.6217 | 0.6217 | 0.0 | 88.30 Neigh | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.15 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.88 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.11 Other | | 0.06011 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 47819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47819 -306.48585 -306.48585 -39.223832 -64.91505 -8.4212857 -44.33516 -306.48585 0 47900 -306.4859 -306.4859 6.9490349 1.2539342 8.9245051 10.668665 -306.4859 0 48000 -306.4859 -306.4859 0.29293069 0.38254905 -0.20944046 0.70568348 -306.4859 0 48100 -306.4859 -306.4859 0.37696412 0.36658331 0.66870012 0.095608934 -306.4859 0 48200 -306.4859 -306.4859 0.00049057185 -0.0022516115 0.0025097645 0.0012135626 -306.4859 0 48300 -306.4859 -306.4859 0.00028236198 0.00035871586 0.00021944105 0.00026892903 -306.4859 0 48311 -306.4859 -306.4859 -1.0171491e-06 1.5428364e-06 -1.4092203e-05 9.4979195e-06 -306.4859 0 Loop time of 0.51297 on 1 procs for 492 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 = -306.485846331 -306.485902193 -306.485902193 Force two-norm initial, final = 0.0957451 5.3888e-08 Force max component initial, final = 0.0767393 1.6657e-08 Final line search alpha, max atom move = 1 1.6657e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42676 | 0.42676 | 0.42676 | 0.0 | 83.19 Neigh | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.34 Comm | 0.011361 | 0.011361 | 0.011361 | 0.0 | 2.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.07255 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 48311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48311 -306.48797 -306.48797 -39.865726 -64.485772 -8.7532679 -46.35814 -306.48797 0 48400 -306.48803 -306.48803 -0.39560438 -0.19757332 -0.84215805 -0.14708179 -306.48803 0 48500 -306.48803 -306.48803 0.13858377 0.09138736 0.05001537 0.27434858 -306.48803 0 48600 -306.48803 -306.48803 0.069187799 0.12824454 -0.043197915 0.12251677 -306.48803 0 48700 -306.48803 -306.48803 -0.022509665 -0.013643561 -0.015661761 -0.038223673 -306.48803 0 48770 -306.48803 -306.48803 -0.0059781445 -0.0070286297 -0.005509315 -0.005396489 -306.48803 0 Loop time of 0.402624 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 = -306.487972268 -306.488030851 -306.488030851 Force two-norm initial, final = 0.0967816 1.34155e-05 Force max component initial, final = 0.076226 8.30815e-06 Final line search alpha, max atom move = 1 8.30815e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34713 | 0.34713 | 0.34713 | 0.0 | 86.22 Neigh | 0.010048 | 0.010048 | 0.010048 | 0.0 | 2.50 Comm | 0.011366 | 0.011366 | 0.011366 | 0.0 | 2.82 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.10 Other | | 0.03362 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48770 -306.49027 -306.49027 -40.317637 -63.733193 -9.0816597 -48.138057 -306.49027 0 48800 -306.49032 -306.49032 -3.9142495 -3.6430724 -3.5377879 -4.5618882 -306.49032 0 48900 -306.49033 -306.49033 -0.30710171 -0.59580419 -0.14946637 -0.17603456 -306.49033 0 49000 -306.49033 -306.49033 -0.24433142 -0.050612655 -0.096548434 -0.58583316 -306.49033 0 49100 -306.49033 -306.49033 -0.061151933 -0.049269897 -0.090234407 -0.043951494 -306.49033 0 49200 -306.49033 -306.49033 0.001922878 -0.015550279 0.018865376 0.0024535372 -306.49033 0 49300 -306.49033 -306.49033 0.00016840443 0.00014518994 0.00019044725 0.0001695761 -306.49033 0 49400 -306.49033 -306.49033 5.7761369e-06 6.873259e-06 5.4234921e-06 5.0316596e-06 -306.49033 0 49500 -306.49033 -306.49033 1.3503112e-08 1.7553022e-08 1.4416333e-08 8.5399805e-09 -306.49033 0 49533 -306.49033 -306.49033 -1.8174193e-07 -1.9341304e-07 -1.6754741e-07 -1.8426533e-07 -306.49033 0 Loop time of 0.684269 on 1 procs for 763 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.490268474 -306.490329339 -306.490329339 Force two-norm initial, final = 0.0973892 3.89638e-10 Force max component initial, final = 0.0753306 2.28604e-10 Final line search alpha, max atom move = 1 2.28604e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59789 | 0.59789 | 0.59789 | 0.0 | 87.38 Neigh | 0.007216 | 0.007216 | 0.007216 | 0.0 | 1.05 Comm | 0.019445 | 0.019445 | 0.019445 | 0.0 | 2.84 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.05887 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49533 -306.49272 -306.49272 -40.554778 -62.636315 -9.3884572 -49.639562 -306.49272 0 49600 -306.49278 -306.49278 6.3318795 2.7661289 12.262766 3.9667435 -306.49278 0 49700 -306.49279 -306.49279 -0.061607304 0.12891453 -0.23504418 -0.078692264 -306.49279 0 49757 -306.49279 -306.49279 -0.00018916621 0.0070558118 0.00020485162 -0.0078281621 -306.49279 0 Loop time of 0.206245 on 1 procs for 224 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 = -306.492722892 -306.492785492 -306.492785492 Force two-norm initial, final = 0.0975206 2.4696e-05 Force max component initial, final = 0.0740282 9.25184e-06 Final line search alpha, max atom move = 1 9.25184e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18099 | 0.18099 | 0.18099 | 0.0 | 87.75 Neigh | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.72 Comm | 0.0055573 | 0.0055573 | 0.0055573 | 0.0 | 2.69 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.10 Other | | 0.01796 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 49757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49757 -306.49532 -306.49532 -40.588203 -61.210818 -9.6875369 -50.866255 -306.49532 0 49800 -306.49538 -306.49538 -1.596922 0.48020236 -4.4403475 -0.83062097 -306.49538 0 49900 -306.49539 -306.49539 0.045920619 0.23662424 -0.047454211 -0.051408174 -306.49539 0 50000 -306.49539 -306.49539 0.077561836 0.32786542 0.0077932711 -0.10297318 -306.49539 0 50100 -306.49539 -306.49539 0.014066147 0.010796189 0.0045403213 0.02686193 -306.49539 0 50200 -306.49539 -306.49539 -6.2528098e-05 -0.00031190093 6.566417e-05 5.8652462e-05 -306.49539 0 50300 -306.49539 -306.49539 -2.8053521e-05 -2.8094072e-05 -2.6853838e-05 -2.9212653e-05 -306.49539 0 50400 -306.49539 -306.49539 1.1673605e-07 9.1064818e-08 1.3050804e-07 1.2863529e-07 -306.49539 0 50500 -306.49539 -306.49539 -1.0390723e-08 1.881391e-08 4.3167321e-08 -9.3153401e-08 -306.49539 0 50520 -306.49539 -306.49539 -1.2745768e-08 -1.4963256e-08 -1.1013497e-08 -1.2260551e-08 -306.49539 0 Loop time of 0.696715 on 1 procs for 763 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 = -306.495321449 -306.49538525 -306.49538525 Force two-norm initial, final = 0.0971923 2.98404e-11 Force max component initial, final = 0.0723377 1.76828e-11 Final line search alpha, max atom move = 1 1.76828e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61173 | 0.61173 | 0.61173 | 0.0 | 87.80 Neigh | 0.0070758 | 0.0070758 | 0.0070758 | 0.0 | 1.02 Comm | 0.019092 | 0.019092 | 0.019092 | 0.0 | 2.74 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.05794 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 50520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50520 -306.49805 -306.49805 -40.405926 -59.474265 -9.9721046 -51.771407 -306.49805 0 50600 -306.49811 -306.49811 -0.34526478 -1.1883781 2.8292608 -2.6766771 -306.49811 0 50700 -306.49811 -306.49811 0.097580268 0.1295352 0.078186917 0.085018681 -306.49811 0 50800 -306.49811 -306.49811 0.12622061 0.15009499 0.082723306 0.14584354 -306.49811 0 50878 -306.49811 -306.49811 -0.0067493386 -0.016924623 0.0092936003 -0.012616993 -306.49811 0 Loop time of 0.322124 on 1 procs for 358 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 = -306.498048265 -306.498112562 -306.498112562 Force two-norm initial, final = 0.0963823 3.02534e-05 Force max component initial, final = 0.0702797 1.9999e-05 Final line search alpha, max atom move = 1 1.9999e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27802 | 0.27802 | 0.27802 | 0.0 | 86.31 Neigh | 0.0074475 | 0.0074475 | 0.0074475 | 0.0 | 2.31 Comm | 0.0092568 | 0.0092568 | 0.0092568 | 0.0 | 2.87 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.10 Other | | 0.02699 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50878 -306.50089 -306.50089 -40.010249 -57.428178 -10.229456 -52.373113 -306.50089 0 50900 -306.50093 -306.50093 0.49899815 -0.36583762 2.0766698 -0.21383772 -306.50093 0 51000 -306.50095 -306.50095 -0.91561341 -3.2404686 0.70790309 -0.21427472 -306.50095 0 51100 -306.50095 -306.50095 0.081948323 -0.1111797 -0.080567822 0.43759249 -306.50095 0 51200 -306.50095 -306.50095 0.097133875 0.095692215 0.11538397 0.080325437 -306.50095 0 51273 -306.50095 -306.50095 -0.013659953 -0.013517393 -0.013855648 -0.013606818 -306.50095 0 Loop time of 0.358123 on 1 procs for 395 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.500885215 -306.500949333 -306.500949333 Force two-norm initial, final = 0.0951037 2.81885e-05 Force max component initial, final = 0.0678564 1.63695e-05 Final line search alpha, max atom move = 1 1.63695e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31138 | 0.31138 | 0.31138 | 0.0 | 86.95 Neigh | 0.0061986 | 0.0061986 | 0.0061986 | 0.0 | 1.73 Comm | 0.0097921 | 0.0097921 | 0.0097921 | 0.0 | 2.73 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.10 Other | | 0.03031 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 51273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51273 -306.50381 -306.50381 -39.389916 -55.05006 -10.498152 -52.621536 -306.50381 0 51300 -306.50386 -306.50386 -1.790453 -2.0164392 -1.4071754 -1.9477444 -306.50386 0 51400 -306.50388 -306.50388 -0.84791145 -0.43989972 -1.6217902 -0.48204447 -306.50388 0 51500 -306.50388 -306.50388 -0.28804735 -0.18461395 -0.48586123 -0.19366685 -306.50388 0 51600 -306.50388 -306.50388 -0.20836934 -0.12073877 -0.37626135 -0.1281079 -306.50388 0 51700 -306.50388 -306.50388 -0.032450485 -0.0079720008 -0.048170429 -0.041209025 -306.50388 0 51735 -306.50388 -306.50388 8.3402687e-05 0.0011182884 -0.00085135641 -1.6723882e-05 -306.50388 0 Loop time of 0.399522 on 1 procs for 462 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 = -306.50381208 -306.503875402 -306.503875402 Force two-norm initial, final = 0.0933019 5.75274e-06 Force max component initial, final = 0.0650412 1.50475e-06 Final line search alpha, max atom move = 1 1.50475e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34726 | 0.34726 | 0.34726 | 0.0 | 86.92 Neigh | 0.0068736 | 0.0068736 | 0.0068736 | 0.0 | 1.72 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 2.84 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.10 Other | | 0.03352 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 17 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 : 51735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51735 -306.50681 -306.50681 -38.522482 -52.359037 -10.707219 -52.50119 -306.50681 0 51800 -306.50687 -306.50687 -2.7103924 -8.2003587 -3.4029834 3.472165 -306.50687 0 51900 -306.50687 -306.50687 -0.078859099 -0.29757246 0.29960023 -0.23860507 -306.50687 0 52000 -306.50687 -306.50687 -0.13970582 -0.13693524 -0.088195429 -0.19398678 -306.50687 0 52100 -306.50687 -306.50687 0.12552837 0.15678338 0.12093312 0.098868619 -306.50687 0 52193 -306.50687 -306.50687 0.00091796371 -0.0025511783 0.0020282297 0.0032768397 -306.50687 0 Loop time of 0.40916 on 1 procs for 458 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 = -306.506806837 -306.506868574 -306.506868574 Force two-norm initial, final = 0.0909721 5.62799e-06 Force max component initial, final = 0.0620248 3.87128e-06 Final line search alpha, max atom move = 1 3.87128e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35435 | 0.35435 | 0.35435 | 0.0 | 86.61 Neigh | 0.009604 | 0.009604 | 0.009604 | 0.0 | 2.35 Comm | 0.011606 | 0.011606 | 0.011606 | 0.0 | 2.84 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.10 Other | | 0.03312 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 52193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52193 -306.50985 -306.50985 -37.439811 -49.397581 -10.898993 -52.02286 -306.50985 0 52200 -306.50988 -306.50988 -3.6639063 -2.7406237 -5.7211019 -2.5299934 -306.50988 0 52300 -306.5099 -306.5099 2.0804257 1.9596017 1.9441969 2.3374785 -306.5099 0 52400 -306.5099 -306.5099 -0.0061298107 0.021923039 0.023430605 -0.063743076 -306.5099 0 52484 -306.5099 -306.5099 -0.0052170039 0.0027398488 -0.014706425 -0.0036844351 -306.5099 0 Loop time of 0.262709 on 1 procs for 291 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 = -306.509845184 -306.509904697 -306.509904697 Force two-norm initial, final = 0.088163 1.87727e-05 Force max component initial, final = 0.0614549 1.73707e-05 Final line search alpha, max atom move = 1 1.73707e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22695 | 0.22695 | 0.22695 | 0.0 | 86.39 Neigh | 0.005142 | 0.005142 | 0.005142 | 0.0 | 1.96 Comm | 0.0081 | 0.0081 | 0.0081 | 0.0 | 3.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.11 Other | | 0.02216 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 52484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52484 -306.5129 -306.5129 -36.137125 -46.154001 -11.079861 -51.177514 -306.5129 0 52500 -306.51294 -306.51294 -17.454885 -9.8945474 -38.206509 -4.2635994 -306.51294 0 52600 -306.51296 -306.51296 0.21246943 0.040758771 0.20665225 0.38999726 -306.51296 0 52700 -306.51296 -306.51296 0.29447205 0.49066885 0.18508988 0.20765743 -306.51296 0 52800 -306.51296 -306.51296 0.044170897 0.057601412 0.024919143 0.049992138 -306.51296 0 52900 -306.51296 -306.51296 -0.010420506 -0.029358815 -0.010993594 0.0090908912 -306.51296 0 53000 -306.51296 -306.51296 -0.002399079 0.0020735476 -0.0073117766 -0.0019590079 -306.51296 0 53100 -306.51296 -306.51296 -0.0029941123 -0.0029571385 -0.0024019486 -0.0036232498 -306.51296 0 53200 -306.51296 -306.51296 3.0423118e-06 -0.00014566734 -1.5945099e-05 0.00017073937 -306.51296 0 53203 -306.51296 -306.51296 2.6816214e-07 -9.1651941e-06 4.3412472e-06 5.6284334e-06 -306.51296 0 Loop time of 0.659798 on 1 procs for 719 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 = -306.512901204 -306.512957787 -306.512957787 Force two-norm initial, final = 0.0848608 7.13767e-08 Force max component initial, final = 0.0604517 1.79468e-08 Final line search alpha, max atom move = 1 1.79468e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57628 | 0.57628 | 0.57628 | 0.0 | 87.34 Neigh | 0.0068414 | 0.0068414 | 0.0068414 | 0.0 | 1.04 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.81 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.11 Other | | 0.05724 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 53203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53203 -306.51595 -306.51595 -34.598646 -42.664509 -11.194986 -49.936442 -306.51595 0 53300 -306.516 -306.516 0.25806575 0.75313594 -0.059405245 0.080466565 -306.516 0 53400 -306.516 -306.516 0.10500028 0.47848806 0.25839683 -0.42188405 -306.516 0 53500 -306.516 -306.516 0.018296068 0.033145651 0.017330679 0.0044118748 -306.516 0 53583 -306.516 -306.516 -0.0013858196 -0.021086264 0.0066277443 0.010301061 -306.516 0 Loop time of 0.321072 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.515947152 -306.516000214 -306.516000214 Force two-norm initial, final = 0.081061 3.78106e-05 Force max component initial, final = 0.0589813 2.49045e-05 Final line search alpha, max atom move = 1 2.49045e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28092 | 0.28092 | 0.28092 | 0.0 | 87.49 Neigh | 0.0047088 | 0.0047088 | 0.0047088 | 0.0 | 1.47 Comm | 0.0086751 | 0.0086751 | 0.0086751 | 0.0 | 2.70 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.10 Other | | 0.02639 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 13 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 : 53583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53583 -306.51895 -306.51895 -32.847968 -38.962284 -11.280771 -48.300849 -306.51895 0 53600 -306.51899 -306.51899 3.0209518 3.3224517 2.667226 3.0731776 -306.51899 0 53700 -306.519 -306.519 0.21185819 -0.063912648 0.76063453 -0.061147316 -306.519 0 53800 -306.519 -306.519 0.19636815 0.27961991 0.0427446 0.26673995 -306.519 0 53900 -306.519 -306.519 0.077148963 0.02314464 0.18135075 0.026951501 -306.519 0 54000 -306.519 -306.519 -0.00034270641 0.00052874939 0.001773272 -0.0033301406 -306.519 0 54100 -306.519 -306.519 0.00021700219 2.9203067e-05 -1.5662894e-05 0.00063746641 -306.519 0 54200 -306.519 -306.519 0.0002445848 0.00070118847 3.6201762e-05 -3.6358391e-06 -306.519 0 54295 -306.519 -306.519 -4.4960137e-07 -2.0533281e-06 1.7837563e-06 -1.0792323e-06 -306.519 0 Loop time of 0.746297 on 1 procs for 712 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 = -306.518953985 -306.519002926 -306.519002926 Force two-norm initial, final = 0.0767997 1.61111e-08 Force max component initial, final = 0.0570454 4.10456e-09 Final line search alpha, max atom move = 1 4.10456e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66605 | 0.66605 | 0.66605 | 0.0 | 89.25 Neigh | 0.0064471 | 0.0064471 | 0.0064471 | 0.0 | 0.86 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 2.42 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.05493 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 54295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54295 -306.52189 -306.52189 -30.882643 -35.014282 -11.338211 -46.295436 -306.52189 0 54300 -306.52191 -306.52191 7.1567513 16.835947 -25.561257 30.195564 -306.52191 0 54400 -306.52194 -306.52194 0.56057506 -0.14202618 0.69931545 1.1244359 -306.52194 0 54500 -306.52194 -306.52194 -0.115251 0.019516993 -0.40119616 0.035926154 -306.52194 0 54570 -306.52194 -306.52194 0.0017672748 -0.0049874109 0.010616759 -0.00032752372 -306.52194 0 Loop time of 0.232451 on 1 procs for 275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.521891268 -306.521935724 -306.521935724 Force two-norm initial, final = 0.0720767 4.32618e-05 Force max component initial, final = 0.0546733 1.25368e-05 Final line search alpha, max atom move = 1 1.25368e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20243 | 0.20243 | 0.20243 | 0.0 | 87.09 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 1.69 Comm | 0.0064247 | 0.0064247 | 0.0064247 | 0.0 | 2.76 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.11 Other | | 0.01934 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54570 -306.52473 -306.52473 -28.716874 -30.920936 -11.334602 -43.895083 -306.52473 0 54600 -306.52476 -306.52476 -1.2796025 -1.6157803 -0.64010297 -1.5829243 -306.52476 0 54700 -306.52477 -306.52477 -0.54482591 -0.62984201 -0.28917907 -0.71545666 -306.52477 0 54800 -306.52477 -306.52477 -0.07398394 -0.355447 0.015312305 0.11818287 -306.52477 0 54900 -306.52477 -306.52477 -0.13575301 -0.070689443 -0.15393235 -0.18263723 -306.52477 0 55000 -306.52477 -306.52477 -0.0012739947 0.0081276862 -0.01549604 0.00354637 -306.52477 0 55100 -306.52477 -306.52477 -2.4332791e-05 -2.0813929e-05 -3.1814609e-05 -2.0369836e-05 -306.52477 0 55200 -306.52477 -306.52477 3.3867858e-09 -1.9557927e-07 -6.3855116e-08 2.6959475e-07 -306.52477 0 55209 -306.52477 -306.52477 -3.991918e-08 3.9076896e-08 6.6211754e-08 -2.2504619e-07 -306.52477 0 Loop time of 0.535479 on 1 procs for 639 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.524728037 -306.524767579 -306.524767579 Force two-norm initial, final = 0.0669407 2.83591e-10 Force max component initial, final = 0.0518352 2.65758e-10 Final line search alpha, max atom move = 1 2.65758e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47167 | 0.47167 | 0.47167 | 0.0 | 88.08 Neigh | 0.0039577 | 0.0039577 | 0.0039577 | 0.0 | 0.74 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 2.73 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.10 Other | | 0.04457 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55209 -306.52743 -306.52743 -26.36839 -26.685187 -11.304771 -41.115212 -306.52743 0 55300 -306.52747 -306.52747 -0.079951765 0.35321769 -0.443773 -0.14929998 -306.52747 0 55400 -306.52747 -306.52747 0.15247558 0.14161369 0.17565475 0.14015831 -306.52747 0 55500 -306.52747 -306.52747 -0.00320944 0.015048527 -0.024304654 -0.00037219316 -306.52747 0 55511 -306.52747 -306.52747 -0.0011508692 0.07601547 -0.031319523 -0.048148555 -306.52747 0 Loop time of 0.355639 on 1 procs for 302 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 = -306.527432486 -306.527466966 -306.527466966 Force two-norm initial, final = 0.0614372 0.000115329 Force max component initial, final = 0.0485496 8.97565e-05 Final line search alpha, max atom move = 1 8.97565e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29896 | 0.29896 | 0.29896 | 0.0 | 84.06 Neigh | 0.010051 | 0.010051 | 0.010051 | 0.0 | 2.83 Comm | 0.0077579 | 0.0077579 | 0.0077579 | 0.0 | 2.18 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.08 Other | | 0.03854 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 55511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55511 -306.52997 -306.52997 -23.851237 -22.2912 -11.246021 -38.016488 -306.52997 0 55600 -306.53 -306.53 -0.25022989 -0.11298914 2.0961432 -2.7338438 -306.53 0 55700 -306.53 -306.53 -0.039768856 -0.035730962 -0.041560605 -0.042015002 -306.53 0 55800 -306.53 -306.53 -0.00070453928 7.5042741e-05 -0.0013206324 -0.00086802822 -306.53 0 55900 -306.53 -306.53 1.9545153e-06 -0.00014465531 -6.823431e-06 0.00015734229 -306.53 0 56000 -306.53 -306.53 3.9025591e-08 2.3731025e-07 -7.9989188e-08 -4.0244288e-08 -306.53 0 56044 -306.53 -306.53 5.4289936e-08 1.3842742e-07 -5.2877602e-08 7.7319986e-08 -306.53 0 Loop time of 0.962636 on 1 procs for 533 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 = -306.52997287 -306.530002235 -306.530002235 Force two-norm initial, final = 0.055622 1.98151e-10 Force max component initial, final = 0.0448881 1.63441e-10 Final line search alpha, max atom move = 1 1.63441e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84737 | 0.84737 | 0.84737 | 0.0 | 88.03 Neigh | 0.0036404 | 0.0036404 | 0.0036404 | 0.0 | 0.38 Comm | 0.013188 | 0.013188 | 0.013188 | 0.0 | 1.37 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.06 Other | | 0.0978 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 56044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56044 -306.53232 -306.53232 -21.187187 -18.014773 -11.074842 -34.471946 -306.53232 0 56100 -306.53234 -306.53234 0.40743344 0.74213821 -0.47326096 0.95342307 -306.53234 0 56200 -306.53234 -306.53234 0.012590099 -0.018946747 -0.054687742 0.11140479 -306.53234 0 56300 -306.53234 -306.53234 -0.020457061 -0.011035712 -0.0024002175 -0.047935254 -306.53234 0 56400 -306.53234 -306.53234 6.4546101e-05 -6.4412942e-05 0.000121498 0.00013655325 -306.53234 0 56500 -306.53234 -306.53234 -0.00011184808 -8.9523395e-05 -0.00014960159 -9.6419256e-05 -306.53234 0 56546 -306.53234 -306.53234 -3.7591263e-08 -2.4571205e-07 1.2444129e-06 -1.1114746e-06 -306.53234 0 Loop time of 0.946183 on 1 procs for 502 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 = -306.5323178 -306.532341965 -306.532341965 Force two-norm initial, final = 0.0495309 2.73593e-09 Force max component initial, final = 0.0407008 1.46918e-09 Final line search alpha, max atom move = 1 1.46918e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80898 | 0.80898 | 0.80898 | 0.0 | 85.50 Neigh | 0.0073984 | 0.0073984 | 0.0073984 | 0.0 | 0.78 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 1.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.05 Other | | 0.1157 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 56546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56546 -306.53444 -306.53444 -18.406482 -13.691866 -10.882863 -30.644716 -306.53444 0 56600 -306.53445 -306.53445 0.20194118 0.38510983 0.068669335 0.15204438 -306.53445 0 56700 -306.53446 -306.53446 0.010310361 -0.0073902369 0.015709375 0.022611946 -306.53446 0 56800 -306.53446 -306.53446 -0.0043835416 -0.014567275 -0.001938253 0.0033549034 -306.53446 0 56900 -306.53446 -306.53446 -0.0062538164 -0.013819535 0.00018101485 -0.0051229296 -306.53446 0 57000 -306.53446 -306.53446 -3.8339018e-05 -0.00082656389 0.00049563136 0.00021591547 -306.53446 0 57050 -306.53446 -306.53446 -0.00011336188 -0.00011450544 -0.00012480174 -0.00010077845 -306.53446 0 Loop time of 0.631231 on 1 procs for 504 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 = -306.534436084 -306.534455325 -306.534455325 Force two-norm initial, final = 0.0432865 2.33465e-07 Force max component initial, final = 0.0361804 1.47339e-07 Final line search alpha, max atom move = 1 1.47339e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49662 | 0.49662 | 0.49662 | 0.0 | 78.67 Neigh | 0.023752 | 0.023752 | 0.023752 | 0.0 | 3.76 Comm | 0.025835 | 0.025835 | 0.025835 | 0.0 | 4.09 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.08 Other | | 0.08444 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 57050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57050 -306.5363 -306.5363 -15.541647 -9.4723782 -10.639701 -26.512862 -306.5363 0 57100 -306.53631 -306.53631 -0.18694711 -0.41069801 0.1268067 -0.27695002 -306.53631 0 57200 -306.53631 -306.53631 -0.25300232 -0.29840993 -0.20339885 -0.25719817 -306.53631 0 57300 -306.53631 -306.53631 -0.068990653 -0.095956354 -0.03948253 -0.071533075 -306.53631 0 57400 -306.53631 -306.53631 -0.059840775 -0.064987432 -0.06023394 -0.054300953 -306.53631 0 57500 -306.53631 -306.53631 -0.0067405166 -0.0070797508 -0.0068224874 -0.0063193117 -306.53631 0 57600 -306.53631 -306.53631 -9.3060029e-06 -4.2251373e-05 -3.6065824e-06 1.7939947e-05 -306.53631 0 57700 -306.53631 -306.53631 4.4803431e-07 -2.6631401e-06 1.5634022e-06 2.4438408e-06 -306.53631 0 57800 -306.53631 -306.53631 -6.8650225e-07 -1.2094645e-06 -5.1103818e-07 -3.3900408e-07 -306.53631 0 57900 -306.53631 -306.53631 -4.4285522e-09 2.5198323e-09 -1.0767059e-10 -1.5697818e-08 -306.53631 0 57924 -306.53631 -306.53631 -6.0236984e-09 -5.9421019e-09 -5.9443113e-09 -6.1846819e-09 -306.53631 0 Loop time of 0.90831 on 1 procs for 874 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 = -306.536297728 -306.5363124 -306.5363124 Force two-norm initial, final = 0.0369889 1.31106e-11 Force max component initial, final = 0.031301 7.3017e-12 Final line search alpha, max atom move = 1 7.3017e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81643 | 0.81643 | 0.81643 | 0.0 | 89.88 Neigh | 0.0039992 | 0.0039992 | 0.0039992 | 0.0 | 0.44 Comm | 0.021184 | 0.021184 | 0.021184 | 0.0 | 2.33 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.06569 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 57924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57924 -306.53787 -306.53787 -12.63193 -5.4428977 -10.346488 -22.106405 -306.53787 0 58000 -306.53788 -306.53788 -0.021993332 -0.051140551 -0.05935601 0.044516567 -306.53788 0 58100 -306.53788 -306.53788 -0.0078738284 0.041180527 -0.024212008 -0.040590004 -306.53788 0 58200 -306.53788 -306.53788 -0.10799339 -0.02188772 -0.20190432 -0.10018813 -306.53788 0 58300 -306.53788 -306.53788 -0.08308998 -0.084856748 -0.075832304 -0.088580887 -306.53788 0 58400 -306.53788 -306.53788 -0.0012013395 -0.001813765 0.0015272249 -0.0033174785 -306.53788 0 58500 -306.53788 -306.53788 -2.1638046e-05 -4.9969252e-05 -1.4736135e-05 -2.0875097e-07 -306.53788 0 58600 -306.53788 -306.53788 -1.0500462e-07 -8.3662553e-08 -1.1714909e-07 -1.1420221e-07 -306.53788 0 58666 -306.53788 -306.53788 -2.186345e-09 1.4111272e-08 -1.9551131e-08 -1.119176e-09 -306.53788 0 Loop time of 0.658054 on 1 procs for 742 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 = -306.537873871 -306.537884473 -306.537884473 Force two-norm initial, final = 0.0307873 3.92708e-11 Force max component initial, final = 0.0260978 2.30805e-11 Final line search alpha, max atom move = 1 2.30805e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57957 | 0.57957 | 0.57957 | 0.0 | 88.07 Neigh | 0.0050888 | 0.0050888 | 0.0050888 | 0.0 | 0.77 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 2.68 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.10 Other | | 0.05493 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58666 -306.53914 -306.53914 -9.7243881 -1.7054842 -10.006549 -17.461132 -306.53914 0 58700 -306.53914 -306.53914 0.68277263 0.57341385 0.77157856 0.70332547 -306.53914 0 58800 -306.53914 -306.53914 0.11392141 0.32246636 0.1177699 -0.098472011 -306.53914 0 58900 -306.53914 -306.53914 0.24252884 0.39547859 0.1621518 0.16995612 -306.53914 0 59000 -306.53914 -306.53914 0.235838 0.23614292 0.26288032 0.20849076 -306.53914 0 59100 -306.53914 -306.53914 -0.0085406392 0.034786813 -0.032185952 -0.028222779 -306.53914 0 59200 -306.53914 -306.53914 0.0093779371 -0.0083564957 0.021887791 0.014602516 -306.53914 0 59300 -306.53914 -306.53914 -0.0089170119 -0.005110236 -0.011813595 -0.0098272051 -306.53914 0 59400 -306.53914 -306.53914 6.357904e-06 -6.5302311e-06 2.1531314e-05 4.0726289e-06 -306.53914 0 59420 -306.53914 -306.53914 0.00011063713 8.1551004e-05 9.2511492e-05 0.00015784891 -306.53914 0 Loop time of 0.720602 on 1 procs for 754 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 = -306.539137071 -306.539144234 -306.539144234 Force two-norm initial, final = 0.0248975 3.16309e-07 Force max component initial, final = 0.0206133 1.86346e-07 Final line search alpha, max atom move = 1 1.86346e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60426 | 0.60426 | 0.60426 | 0.0 | 83.85 Neigh | 0.00281 | 0.00281 | 0.00281 | 0.0 | 0.39 Comm | 0.017531 | 0.017531 | 0.017531 | 0.0 | 2.43 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.10 Other | | 0.09516 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59420 -306.54006 -306.54006 -6.8734223 1.621344 -9.6241652 -12.617446 -306.54006 0 59500 -306.54007 -306.54007 -0.28943607 -0.15720271 -0.26446845 -0.44663706 -306.54007 0 59600 -306.54007 -306.54007 -0.253441 -0.16802995 -0.41100785 -0.1812852 -306.54007 0 59700 -306.54007 -306.54007 -0.2297375 -0.55870571 -0.038296255 -0.092210527 -306.54007 0 59800 -306.54007 -306.54007 -0.15342739 -0.23183351 0.13828704 -0.36673572 -306.54007 0 59900 -306.54007 -306.54007 -0.13781952 -0.13538972 -0.30292975 0.024860917 -306.54007 0 60000 -306.54007 -306.54007 -0.0028138322 -0.0031116841 -0.0027018789 -0.0026279337 -306.54007 0 60008 -306.54007 -306.54007 0.016927444 0.016918031 0.017409464 0.016454837 -306.54007 0 Loop time of 0.51773 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.54006144 -306.540065913 -306.540065913 Force two-norm initial, final = 0.0196569 3.47831e-05 Force max component initial, final = 0.0148949 2.05516e-05 Final line search alpha, max atom move = 1 2.05516e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45577 | 0.45577 | 0.45577 | 0.0 | 88.03 Neigh | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 0.47 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 2.81 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.11 Other | | 0.04437 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60008 -306.54062 -306.54062 -4.1087844 4.4567716 -9.1846999 -7.598425 -306.54062 0 60100 -306.54063 -306.54063 0.43164119 0.66135769 0.059500809 0.57406506 -306.54063 0 60200 -306.54063 -306.54063 0.1588224 -0.08850231 0.2912164 0.27375312 -306.54063 0 60300 -306.54063 -306.54063 0.041500879 -0.044799243 0.17493025 -0.0056283705 -306.54063 0 60400 -306.54063 -306.54063 -0.12888359 -0.14951202 -0.1006173 -0.13652146 -306.54063 0 60500 -306.54063 -306.54063 0.006685864 0.0077107843 0.0066023374 0.0057444703 -306.54063 0 60580 -306.54063 -306.54063 -0.00012790222 -8.8509889e-05 -0.00015014939 -0.00014504738 -306.54063 0 Loop time of 0.478419 on 1 procs for 572 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.540622686 -306.54062532 -306.54062532 Force two-norm initial, final = 0.0156202 3.26792e-07 Force max component initial, final = 0.0108424 1.77248e-07 Final line search alpha, max atom move = 1 1.77248e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42272 | 0.42272 | 0.42272 | 0.0 | 88.36 Neigh | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.38 Comm | 0.013056 | 0.013056 | 0.013056 | 0.0 | 2.73 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.04022 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60580 -306.5408 -306.5408 -1.4051252 6.9215468 -8.6924263 -2.444496 -306.5408 0 60600 -306.5408 -306.5408 0.078084093 -1.437075 -0.055782748 1.72711 -306.5408 0 60700 -306.5408 -306.5408 0.017658782 0.21989338 -0.2507012 0.083784165 -306.5408 0 60800 -306.5408 -306.5408 -0.11465084 -0.13464137 -0.0931872 -0.11612395 -306.5408 0 60900 -306.5408 -306.5408 0.020502583 -0.065275351 -0.034281969 0.16106507 -306.5408 0 61000 -306.5408 -306.5408 0.042640507 0.055060352 0.072238981 0.00062218652 -306.5408 0 61100 -306.5408 -306.5408 0.00025125005 -0.00043594234 -0.00056373112 0.0017534236 -306.5408 0 61200 -306.5408 -306.5408 0.00027524387 0.00022979354 0.000323634 0.00027230407 -306.5408 0 61300 -306.5408 -306.5408 8.0157033e-07 -6.8793131e-06 -3.4943588e-05 4.4227612e-05 -306.5408 0 61400 -306.5408 -306.5408 1.8552255e-08 8.9202348e-08 -1.0539606e-08 -2.3005978e-08 -306.5408 0 61496 -306.5408 -306.5408 -5.8562179e-08 -5.7115077e-08 -4.0078019e-08 -7.849344e-08 -306.5408 0 Loop time of 0.802421 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.540798508 -306.54080024 -306.54080024 Force two-norm initial, final = 0.0138561 1.26504e-10 Force max component initial, final = 0.0102611 9.26593e-11 Final line search alpha, max atom move = 1 9.26593e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70928 | 0.70928 | 0.70928 | 0.0 | 88.39 Neigh | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.11 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 2.74 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.06934 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61496 -306.54056 -306.54056 1.5866777 -5.5569237 7.5113045 2.8056524 -306.54056 0 61500 -306.54056 -306.54056 -4.9219244 -11.992475 0.57150016 -3.344798 -306.54056 0 61600 -306.54056 -306.54056 0.21553718 -0.2886949 0.89277456 0.042531888 -306.54056 0 61700 -306.54056 -306.54056 0.061765038 0.073296622 0.16991413 -0.057915641 -306.54056 0 61800 -306.54056 -306.54056 0.010299399 -0.00050919769 0.0026311518 0.028776242 -306.54056 0 61900 -306.54056 -306.54056 -0.00048550944 -0.0012124568 0.0020874278 -0.0023314994 -306.54056 0 61935 -306.54056 -306.54056 -0.00018369048 -0.0022834439 0.0016964973 3.5875216e-05 -306.54056 0 Loop time of 0.374274 on 1 procs for 439 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.540562629 -306.540564009 -306.540564009 Force two-norm initial, final = 0.0120216 4.05138e-06 Force max component initial, final = 0.00886684 2.69557e-06 Final line search alpha, max atom move = 1 2.69557e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33126 | 0.33126 | 0.33126 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010262 | 0.010262 | 0.010262 | 0.0 | 2.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.11 Other | | 0.03224 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61935 -306.53985 -306.53985 4.2835681 -3.2638103 8.0647487 8.0497658 -306.53985 0 62000 -306.53985 -306.53985 -0.0040484474 -0.0080510175 -0.0015673384 -0.0025269863 -306.53985 0 62100 -306.53985 -306.53985 -0.11282467 -0.060713637 -0.18920262 -0.08855774 -306.53985 0 62200 -306.53985 -306.53985 -0.00023789389 -0.00017740604 -0.00042394388 -0.00011233176 -306.53985 0 62245 -306.53985 -306.53985 0.00042242503 0.0003851513 0.00047191068 0.00041021311 -306.53985 0 Loop time of 0.267157 on 1 procs for 310 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.539847666 -306.539849878 -306.539849878 Force two-norm initial, final = 0.0146679 8.78483e-07 Force max component initial, final = 0.00952019 5.57076e-07 Final line search alpha, max atom move = 1 5.57076e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23588 | 0.23588 | 0.23588 | 0.0 | 88.29 Neigh | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.27 Comm | 0.0072682 | 0.0072682 | 0.0072682 | 0.0 | 2.72 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.10 Other | | 0.02295 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 62245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62245 -306.53867 -306.53867 7.0162612 -0.60616317 8.5160388 13.138908 -306.53867 0 62300 -306.53868 -306.53868 -0.40126508 -0.40189925 -0.24136775 -0.56052823 -306.53868 0 62400 -306.53868 -306.53868 -0.067565155 -0.095183456 0.017145663 -0.12465767 -306.53868 0 62500 -306.53868 -306.53868 -0.14171654 -0.12047584 -0.17326831 -0.13140546 -306.53868 0 62600 -306.53868 -306.53868 0.042596545 0.012686206 0.43838371 -0.32328028 -306.53868 0 62700 -306.53868 -306.53868 0.010222729 -0.0011739563 0.011647098 0.020195044 -306.53868 0 62800 -306.53868 -306.53868 -0.00018870373 -0.0018921954 0.00039574259 0.00093034168 -306.53868 0 62900 -306.53868 -306.53868 -0.00071925871 -0.00054219543 -0.00029340855 -0.0013221721 -306.53868 0 63000 -306.53868 -306.53868 7.5039362e-06 1.0321159e-05 -4.5064812e-05 5.7255461e-05 -306.53868 0 63052 -306.53868 -306.53868 1.1966415e-08 4.4545079e-08 -1.3796382e-08 5.1505488e-09 -306.53868 0 Loop time of 0.696142 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 = -306.538674367 -306.538678219 -306.538678219 Force two-norm initial, final = 0.0193952 5.78849e-11 Force max component initial, final = 0.0155102 5.25857e-11 Final line search alpha, max atom move = 1 5.25857e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61376 | 0.61376 | 0.61376 | 0.0 | 88.17 Neigh | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.31 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 2.83 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.11 Other | | 0.05965 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63052 -306.53706 -306.53706 9.8525277 2.5407168 8.9301657 18.086701 -306.53706 0 63100 -306.53707 -306.53707 0.67315377 0.63453693 0.78924148 0.59568291 -306.53707 0 63200 -306.53707 -306.53707 0.35598444 0.10461758 0.68342019 0.27991555 -306.53707 0 63300 -306.53707 -306.53707 0.24946771 0.5327048 -0.023781318 0.23947964 -306.53707 0 63400 -306.53707 -306.53707 0.23830528 -0.034568817 0.47957737 0.26990729 -306.53707 0 63500 -306.53707 -306.53707 0.0043930374 0.0042878061 0.0022958579 0.0065954481 -306.53707 0 63600 -306.53707 -306.53707 -0.0001508941 -0.00030050617 -0.00052540203 0.00037322591 -306.53707 0 63667 -306.53707 -306.53707 3.2969524e-05 -0.00012069566 0.00013912963 8.0474601e-05 -306.53707 0 Loop time of 0.54573 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 = -306.537064451 -306.537070666 -306.537070666 Force two-norm initial, final = 0.0251237 3.00806e-07 Force max component initial, final = 0.0213512 1.64244e-07 Final line search alpha, max atom move = 1 1.64244e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47865 | 0.47865 | 0.47865 | 0.0 | 87.71 Neigh | 0.0043185 | 0.0043185 | 0.0043185 | 0.0 | 0.79 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 2.74 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.10 Other | | 0.04717 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 63667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63667 -306.53504 -306.53504 12.763648 6.0838577 9.3167967 22.89029 -306.53504 0 63700 -306.53505 -306.53505 0.26969668 0.28544011 0.61391912 -0.090269193 -306.53505 0 63800 -306.53505 -306.53505 0.027912968 0.099028112 -0.20503051 0.1897413 -306.53505 0 63900 -306.53505 -306.53505 -0.00071493264 -0.0013828556 0.0033215997 -0.004083542 -306.53505 0 64000 -306.53505 -306.53505 -0.0052434884 -0.013398562 -0.0021970392 -0.00013486357 -306.53505 0 64100 -306.53505 -306.53505 4.2978003e-07 7.2856637e-07 2.8076909e-07 2.8000462e-07 -306.53505 0 64200 -306.53505 -306.53505 9.8399618e-07 8.8795177e-07 1.0996987e-06 9.6433811e-07 -306.53505 0 64300 -306.53505 -306.53505 8.2325441e-09 4.3152344e-09 2.2533597e-09 1.8129038e-08 -306.53505 0 64400 -306.53505 -306.53505 2.7639796e-08 4.340203e-08 1.3827211e-08 2.5690147e-08 -306.53505 0 64454 -306.53505 -306.53505 1.7971611e-09 2.9210177e-09 6.2967017e-10 1.8407954e-09 -306.53505 0 Loop time of 0.686649 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 = -306.535040863 -306.53505009 -306.53505009 Force two-norm initial, final = 0.0313826 6.20365e-12 Force max component initial, final = 0.0270223 3.44839e-12 Final line search alpha, max atom move = 1 3.44839e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6024 | 0.6024 | 0.6024 | 0.0 | 87.73 Neigh | 0.00524 | 0.00524 | 0.00524 | 0.0 | 0.76 Comm | 0.019049 | 0.019049 | 0.019049 | 0.0 | 2.77 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.05908 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 64454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64454 -306.53263 -306.53263 15.724454 9.9413695 9.67395 27.558044 -306.53263 0 64500 -306.53264 -306.53264 -2.2927018 -7.0206142 2.3308127 -2.188304 -306.53264 0 64600 -306.53264 -306.53264 -0.0074948199 0.047733017 -0.21527214 0.14505466 -306.53264 0 64700 -306.53264 -306.53264 -0.00036072253 0.0010414785 -0.0012243517 -0.00089929433 -306.53264 0 64800 -306.53264 -306.53264 0.003346949 0.00058041728 0.0034457294 0.0060147002 -306.53264 0 64900 -306.53264 -306.53264 -1.4565879e-06 -1.3255453e-06 -1.3342286e-06 -1.7099899e-06 -306.53264 0 65000 -306.53264 -306.53264 1.4677856e-09 2.6939154e-09 5.8886066e-09 -4.1791653e-09 -306.53264 0 65001 -306.53264 -306.53264 -5.9173254e-08 -5.5044562e-08 -4.3708108e-08 -7.8767093e-08 -306.53264 0 Loop time of 0.506227 on 1 procs for 547 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 = -306.532627769 -306.53264058 -306.53264058 Force two-norm initial, final = 0.0379546 1.25108e-10 Force max component initial, final = 0.0325333 9.29866e-11 Final line search alpha, max atom move = 1 9.29866e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44184 | 0.44184 | 0.44184 | 0.0 | 87.28 Neigh | 0.006948 | 0.006948 | 0.006948 | 0.0 | 1.37 Comm | 0.0142 | 0.0142 | 0.0142 | 0.0 | 2.81 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.11 Other | | 0.04258 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 65001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65001 -306.52985 -306.52985 18.686101 14.008295 9.9973271 32.05268 -306.52985 0 65100 -306.52987 -306.52987 -0.74059583 0.065771927 -1.4655063 -0.82205311 -306.52987 0 65200 -306.52987 -306.52987 -0.17420347 -0.14390808 -0.31702411 -0.06167822 -306.52987 0 65300 -306.52987 -306.52987 -0.065035899 -0.13728131 -0.0031288032 -0.054697587 -306.52987 0 65400 -306.52987 -306.52987 -0.00085280402 -0.0011228316 -0.00094983221 -0.00048574831 -306.52987 0 65409 -306.52987 -306.52987 -0.018661527 -0.01915448 -0.019338745 -0.017491357 -306.52987 0 Loop time of 0.584576 on 1 procs for 408 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 = -306.529850477 -306.529867344 -306.529867344 Force two-norm initial, final = 0.04466 3.82827e-05 Force max component initial, final = 0.0378404 2.28317e-05 Final line search alpha, max atom move = 1 2.28317e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51674 | 0.51674 | 0.51674 | 0.0 | 88.40 Neigh | 0.007479 | 0.007479 | 0.007479 | 0.0 | 1.28 Comm | 0.023559 | 0.023559 | 0.023559 | 0.0 | 4.03 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.07 Other | | 0.03631 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 65409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65409 -306.52674 -306.52674 21.581293 18.167909 10.262985 36.312985 -306.52674 0 65500 -306.52676 -306.52676 0.031603009 0.051932464 0.01738068 0.025495883 -306.52676 0 65600 -306.52676 -306.52676 0.056958034 0.059151168 0.021669244 0.090053692 -306.52676 0 65700 -306.52676 -306.52676 0.052721733 0.052128723 0.080758815 0.02527766 -306.52676 0 65800 -306.52676 -306.52676 0.025902654 0.035011464 0.0078102877 0.034886211 -306.52676 0 65900 -306.52676 -306.52676 0.00013846985 0.00013329153 0.00022204542 6.00726e-05 -306.52676 0 66000 -306.52676 -306.52676 3.8377581e-07 1.0078299e-06 1.7985223e-06 -1.6550247e-06 -306.52676 0 66100 -306.52676 -306.52676 -2.1284106e-09 5.8727178e-10 -2.8732144e-09 -4.0992891e-09 -306.52676 0 Loop time of 0.715105 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.526735385 -306.526756663 -306.526756663 Force two-norm initial, final = 0.0513171 1.17656e-11 Force max component initial, final = 0.0428714 4.8396e-12 Final line search alpha, max atom move = 1 4.8396e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61801 | 0.61801 | 0.61801 | 0.0 | 86.42 Neigh | 0.0096164 | 0.0096164 | 0.0096164 | 0.0 | 1.34 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 2.93 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.11 Other | | 0.06562 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 66100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66100 -306.52331 -306.52331 24.425807 22.395779 10.526115 40.355526 -306.52331 0 66200 -306.52334 -306.52334 0.19005069 -0.0034706793 0.038630826 0.53499192 -306.52334 0 66300 -306.52334 -306.52334 -0.042395239 -0.039075058 -0.12229055 0.034179889 -306.52334 0 66400 -306.52334 -306.52334 0.018537623 0.090408937 -0.021308152 -0.013487916 -306.52334 0 66500 -306.52334 -306.52334 0.003209051 0.0042780288 0.0029114459 0.0024376783 -306.52334 0 66600 -306.52334 -306.52334 -0.00046453292 -0.00030677296 -0.0005535563 -0.0005332695 -306.52334 0 66700 -306.52334 -306.52334 -2.4807591e-07 -1.3783924e-06 2.4461661e-07 3.895481e-07 -306.52334 0 66800 -306.52334 -306.52334 3.7315821e-07 4.4729013e-07 3.4050455e-07 3.3167994e-07 -306.52334 0 66806 -306.52334 -306.52334 -5.2894064e-08 -5.7825929e-08 -5.2689792e-08 -4.816647e-08 -306.52334 0 Loop time of 0.977157 on 1 procs for 706 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 = -306.523309813 -306.523335764 -306.523335764 Force two-norm initial, final = 0.0579057 1.13474e-10 Force max component initial, final = 0.0476457 6.82744e-11 Final line search alpha, max atom move = 1 6.82744e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84544 | 0.84544 | 0.84544 | 0.0 | 86.52 Neigh | 0.01157 | 0.01157 | 0.01157 | 0.0 | 1.18 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 2.09 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.09887 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 66806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66806 -306.5196 -306.5196 27.130523 26.566153 10.726911 44.098504 -306.5196 0 66900 -306.51963 -306.51963 -0.43225835 -1.2547751 0.5412029 -0.58320288 -306.51963 0 67000 -306.51963 -306.51963 -0.033479303 -0.067081074 0.07360258 -0.10695942 -306.51963 0 67100 -306.51963 -306.51963 -0.018755016 -0.012756556 -0.024474617 -0.019033874 -306.51963 0 67185 -306.51963 -306.51963 -9.7976506e-06 -0.0026042141 0.0023311615 0.00024365965 -306.51963 0 Loop time of 0.619343 on 1 procs for 379 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 = -306.519601897 -306.519632638 -306.519632638 Force two-norm initial, final = 0.0642351 1.19576e-05 Force max component initial, final = 0.052067 3.17811e-06 Final line search alpha, max atom move = 1 3.17811e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52798 | 0.52798 | 0.52798 | 0.0 | 85.25 Neigh | 0.032291 | 0.032291 | 0.032291 | 0.0 | 5.21 Comm | 0.010483 | 0.010483 | 0.010483 | 0.0 | 1.69 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.06 Other | | 0.04815 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 67185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67185 -306.51564 -306.51564 29.687576 30.639095 10.886563 47.537072 -306.51564 0 67200 -306.51567 -306.51567 0.80784851 -0.96711294 4.2110244 -0.82036594 -306.51567 0 67300 -306.51568 -306.51568 0.93009891 0.45200403 0.81319029 1.5251024 -306.51568 0 67400 -306.51568 -306.51568 0.28112 0.014081809 0.26980686 0.55947133 -306.51568 0 67500 -306.51568 -306.51568 0.2608819 0.33632405 0.28546429 0.16085735 -306.51568 0 67600 -306.51568 -306.51568 0.007897914 0.0051329584 0.042543226 -0.023982443 -306.51568 0 67700 -306.51568 -306.51568 0.0016389525 0.0025464847 0.00093278731 0.0014375856 -306.51568 0 67800 -306.51568 -306.51568 4.4086111e-05 4.3141612e-05 7.3771484e-05 1.5345236e-05 -306.51568 0 67900 -306.51568 -306.51568 1.6472799e-05 1.9867621e-05 1.1353316e-05 1.8197459e-05 -306.51568 0 68000 -306.51568 -306.51568 -2.419931e-08 -1.2369621e-08 -3.4297959e-08 -2.5930348e-08 -306.51568 0 68100 -306.51568 -306.51568 -2.9732927e-09 -2.1001165e-09 -3.8699383e-09 -2.9498233e-09 -306.51568 0 68135 -306.51568 -306.51568 5.5055107e-09 5.0484737e-09 6.9247964e-09 4.543262e-09 -306.51568 0 Loop time of 1.00163 on 1 procs for 950 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 = -306.515640277 -306.515675817 -306.515675817 Force two-norm initial, final = 0.0702619 1.19352e-11 Force max component initial, final = 0.0561294 8.17706e-12 Final line search alpha, max atom move = 1 8.17706e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88783 | 0.88783 | 0.88783 | 0.0 | 88.64 Neigh | 0.007607 | 0.007607 | 0.007607 | 0.0 | 0.76 Comm | 0.024932 | 0.024932 | 0.024932 | 0.0 | 2.49 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.10 Other | | 0.08009 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 68135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68135 -306.51145 -306.51145 32.075829 34.575864 10.998219 50.653405 -306.51145 0 68200 -306.51149 -306.51149 0.030373318 -0.24973836 0.017896349 0.32296196 -306.51149 0 68300 -306.51149 -306.51149 -0.69158947 -0.51887538 -0.94372944 -0.61216359 -306.51149 0 68400 -306.51149 -306.51149 -0.41418466 -0.34455661 -0.48742178 -0.41057559 -306.51149 0 68500 -306.51149 -306.51149 -0.0078461476 -0.0092402653 -0.008812338 -0.0054858395 -306.51149 0 68600 -306.51149 -306.51149 -0.00030819207 0.0011845476 -0.0020257245 -8.3399358e-05 -306.51149 0 68700 -306.51149 -306.51149 -4.4507783e-06 4.825377e-05 -1.4034549e-06 -6.020265e-05 -306.51149 0 68800 -306.51149 -306.51149 -1.9964858e-07 -4.4749762e-06 -1.4740201e-07 4.0234325e-06 -306.51149 0 68812 -306.51149 -306.51149 -1.5346419e-06 -5.4387651e-08 -1.0626817e-06 -3.4868565e-06 -306.51149 0 Loop time of 0.62203 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 = -306.511453891 -306.511494126 -306.511494126 Force two-norm initial, final = 0.0759314 4.31662e-09 Force max component initial, final = 0.0598119 4.11726e-09 Final line search alpha, max atom move = 1 4.11726e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53716 | 0.53716 | 0.53716 | 0.0 | 86.36 Neigh | 0.012733 | 0.012733 | 0.012733 | 0.0 | 2.05 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 2.84 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.05371 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 68812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68812 -306.50707 -306.50707 34.279188 38.330816 11.070075 53.436672 -306.50707 0 68900 -306.50711 -306.50711 -1.4624937 -2.5669713 -1.2610809 -0.55942898 -306.50711 0 69000 -306.50712 -306.50712 -0.52486344 -1.0247637 -0.6375838 0.087757141 -306.50712 0 69100 -306.50712 -306.50712 -0.4276021 -0.69654917 -0.73215647 0.14589935 -306.50712 0 69200 -306.50712 -306.50712 -0.10987136 -0.11948122 -0.17500792 -0.035124946 -306.50712 0 69300 -306.50712 -306.50712 -0.019819541 0.00018828595 -0.015463527 -0.044183382 -306.50712 0 69400 -306.50712 -306.50712 -0.0073491774 0.014427101 -0.015129182 -0.021345452 -306.50712 0 69500 -306.50712 -306.50712 -0.004347164 0.00057306218 -0.0095345414 -0.0040800129 -306.50712 0 69561 -306.50712 -306.50712 0.001437261 0.0016090577 0.0014803597 0.0012223657 -306.50712 0 Loop time of 0.956129 on 1 procs for 749 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.507071699 -306.507116423 -306.507116423 Force two-norm initial, final = 0.0811935 2.96468e-06 Force max component initial, final = 0.0631017 1.90015e-06 Final line search alpha, max atom move = 1 1.90015e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83051 | 0.83051 | 0.83051 | 0.0 | 86.86 Neigh | 0.0081787 | 0.0081787 | 0.0081787 | 0.0 | 0.86 Comm | 0.021188 | 0.021188 | 0.021188 | 0.0 | 2.22 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.08 Other | | 0.0953 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 69561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69561 -306.50252 -306.50252 36.286971 41.877371 11.102751 55.880791 -306.50252 0 69600 -306.50257 -306.50257 -1.4402637 1.8516776 -8.1258831 1.9534144 -306.50257 0 69700 -306.50257 -306.50257 0.3554317 0.49353377 -0.037787791 0.61054912 -306.50257 0 69800 -306.50257 -306.50257 0.30515078 0.17462129 0.50629356 0.23453748 -306.50257 0 69900 -306.50257 -306.50257 0.2216247 0.35880729 0.036020949 0.27004587 -306.50257 0 70000 -306.50257 -306.50257 0.00019571401 0.0013471418 -0.0002432818 -0.00051671801 -306.50257 0 70073 -306.50257 -306.50257 -0.00011536712 -0.00013882562 -0.00011130611 -9.5969627e-05 -306.50257 0 Loop time of 0.779653 on 1 procs for 512 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 = -306.502522433 -306.502571348 -306.502571348 Force two-norm initial, final = 0.0860174 3.86102e-07 Force max component initial, final = 0.0659915 1.63949e-07 Final line search alpha, max atom move = 1 1.63949e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66606 | 0.66606 | 0.66606 | 0.0 | 85.43 Neigh | 0.0071995 | 0.0071995 | 0.0071995 | 0.0 | 0.92 Comm | 0.013549 | 0.013549 | 0.013549 | 0.0 | 1.74 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.06 Other | | 0.09224 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 70073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70073 -306.49783 -306.49783 38.086296 45.186012 11.093675 57.979201 -306.49783 0 70100 -306.49788 -306.49788 -0.244595 -3.4394199 0.32409054 2.3815443 -306.49788 0 70200 -306.49789 -306.49789 -0.43967931 -0.29052752 -0.64176347 -0.38674692 -306.49789 0 70300 -306.49789 -306.49789 -0.048309554 -0.17060939 0.082448727 -0.056768001 -306.49789 0 70400 -306.49789 -306.49789 -0.09841753 -0.096021839 -0.11809964 -0.081131115 -306.49789 0 70500 -306.49789 -306.49789 -0.0093731149 -0.010226463 -0.0094573449 -0.0084355368 -306.49789 0 70600 -306.49789 -306.49789 -0.00049868752 -0.00048892582 -0.0010801519 7.3015139e-05 -306.49789 0 70624 -306.49789 -306.49789 0.00022604962 0.00022263058 1.0348793e-05 0.00044516949 -306.49789 0 Loop time of 0.629554 on 1 procs for 551 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 = -306.497834349 -306.497887079 -306.497887079 Force two-norm initial, final = 0.0903701 5.89234e-07 Force max component initial, final = 0.0684736 5.25743e-07 Final line search alpha, max atom move = 1 5.25743e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51127 | 0.51127 | 0.51127 | 0.0 | 81.21 Neigh | 0.0058458 | 0.0058458 | 0.0058458 | 0.0 | 0.93 Comm | 0.027284 | 0.027284 | 0.027284 | 0.0 | 4.33 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.08 Other | | 0.0845 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 70624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70624 -306.49304 -306.49304 39.676583 48.242742 11.049864 59.737143 -306.49304 0 70700 -306.49309 -306.49309 1.828885 2.5895054 1.2064631 1.6906865 -306.49309 0 70800 -306.49309 -306.49309 1.0951393 0.032163153 1.3551828 1.8980721 -306.49309 0 70900 -306.49309 -306.49309 0.95557958 0.9492838 1.2422247 0.67523021 -306.49309 0 71000 -306.49309 -306.49309 -0.45048101 -0.52886402 -0.30932401 -0.51325499 -306.49309 0 71100 -306.49309 -306.49309 -0.006510875 -0.033591261 0.037886001 -0.023827364 -306.49309 0 71200 -306.49309 -306.49309 0.0028059526 0.0039804341 0.0022717349 0.0021656888 -306.49309 0 71300 -306.49309 -306.49309 6.1971343e-06 5.005752e-06 -3.5986644e-06 1.7184315e-05 -306.49309 0 71400 -306.49309 -306.49309 1.3130628e-08 -2.1028048e-07 -1.153375e-07 3.6500986e-07 -306.49309 0 71438 -306.49309 -306.49309 -1.0048112e-08 -1.9165062e-09 -1.1204539e-08 -1.7023291e-08 -306.49309 0 Loop time of 0.768589 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.493035002 -306.493091106 -306.493091106 Force two-norm initial, final = 0.0942429 3.46835e-11 Force max component initial, final = 0.0705541 2.01057e-11 Final line search alpha, max atom move = 1 2.01057e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67316 | 0.67316 | 0.67316 | 0.0 | 87.58 Neigh | 0.0050087 | 0.0050087 | 0.0050087 | 0.0 | 0.65 Comm | 0.021205 | 0.021205 | 0.021205 | 0.0 | 2.76 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.12 Other | | 0.06812 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71438 -306.48815 -306.48815 41.052536 51.029773 10.971907 61.155927 -306.48815 0 71500 -306.48821 -306.48821 -19.078018 -17.090215 -18.419466 -21.724374 -306.48821 0 71573 -306.48821 -306.48821 0.015959841 0.022027785 0.0078446086 0.018007128 -306.48821 0 Loop time of 0.14894 on 1 procs for 135 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.488151051 -306.488210033 -306.488210033 Force two-norm initial, final = 0.0976203 9.84095e-05 Force max component initial, final = 0.0722344 2.60188e-05 Final line search alpha, max atom move = 1 2.60188e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12078 | 0.12078 | 0.12078 | 0.0 | 81.10 Neigh | 0.010591 | 0.010591 | 0.010591 | 0.0 | 7.11 Comm | 0.0045354 | 0.0045354 | 0.0045354 | 0.0 | 3.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.10 Other | | 0.01286 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 71573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71573 -306.48321 -306.48321 42.232269 53.558906 10.871529 62.266373 -306.48321 0 71600 -306.48326 -306.48326 -3.3326207 -0.21018634 -9.6327668 -0.15490888 -306.48326 0 71700 -306.48327 -306.48327 0.14066055 -0.014431309 -0.14546633 0.58187929 -306.48327 0 71800 -306.48327 -306.48327 -0.013384626 -0.012553848 -0.016969979 -0.010630051 -306.48327 0 71900 -306.48327 -306.48327 4.1541045e-07 -3.2746614e-06 5.1675128e-06 -6.4662001e-07 -306.48327 0 71978 -306.48327 -306.48327 -2.2921263e-07 -2.7733022e-07 -2.9722712e-07 -1.1308055e-07 -306.48327 0 Loop time of 0.386823 on 1 procs for 405 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.483207699 -306.48326943 -306.48326943 Force two-norm initial, final = 0.100538 6.74822e-10 Force max component initial, final = 0.0735508 3.51132e-10 Final line search alpha, max atom move = 1 3.51132e-10 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33551 | 0.33551 | 0.33551 | 0.0 | 86.73 Neigh | 0.0059998 | 0.0059998 | 0.0059998 | 0.0 | 1.55 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 2.79 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.03399 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 71978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71978 -306.47823 -306.47823 43.16291 55.754649 10.724 63.010081 -306.47823 0 72000 -306.47828 -306.47828 -0.98420022 -1.2649686 -0.49832031 -1.1893117 -306.47828 0 72100 -306.47829 -306.47829 -0.12910445 -0.2107629 -0.058594288 -0.11795617 -306.47829 0 72200 -306.47829 -306.47829 -0.00038850663 -0.00042626995 -0.00048034786 -0.00025890206 -306.47829 0 72300 -306.47829 -306.47829 1.7679078e-06 -9.2439254e-07 1.9944373e-06 4.2336787e-06 -306.47829 0 72400 -306.47829 -306.47829 -4.4879498e-06 -4.9474367e-06 -4.2178419e-06 -4.2985707e-06 -306.47829 0 72500 -306.47829 -306.47829 6.6880815e-09 1.8110827e-08 -5.1099536e-11 2.0045173e-09 -306.47829 0 72506 -306.47829 -306.47829 -7.5117786e-10 -2.224724e-09 -1.7394282e-09 1.7106186e-09 -306.47829 0 Loop time of 0.544228 on 1 procs for 528 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 = -306.478230509 -306.478293652 -306.478293652 Force two-norm initial, final = 0.10288 5.97495e-12 Force max component initial, final = 0.0744343 2.62814e-12 Final line search alpha, max atom move = 1 2.62814e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47445 | 0.47445 | 0.47445 | 0.0 | 87.18 Neigh | 0.0057673 | 0.0057673 | 0.0057673 | 0.0 | 1.06 Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 2.45 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.05008 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 72506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72506 -306.47324 -306.47324 43.900987 57.678297 10.559003 63.465661 -306.47324 0 72600 -306.4733 -306.4733 0.56607599 0.077511773 1.3505145 0.27020167 -306.4733 0 72700 -306.47331 -306.47331 0.04257355 0.076155006 0.020095631 0.031470013 -306.47331 0 72800 -306.47331 -306.47331 0.076558102 0.028627129 0.11125288 0.089794295 -306.47331 0 72900 -306.47331 -306.47331 0.00015083143 -0.0034337782 -0.0057759424 0.0096622149 -306.47331 0 73000 -306.47331 -306.47331 -6.9009447e-07 -1.3552455e-05 4.9708413e-05 -3.8226241e-05 -306.47331 0 73100 -306.47331 -306.47331 -9.1183796e-08 -2.4292855e-09 -1.8774347e-07 -8.3378637e-08 -306.47331 0 73169 -306.47331 -306.47331 -3.6330814e-08 -3.1396724e-08 -4.3437254e-08 -3.4158463e-08 -306.47331 0 Loop time of 0.689833 on 1 procs for 663 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 = -306.473241391 -306.473305777 -306.473305777 Force two-norm initial, final = 0.104765 1.06085e-10 Force max component initial, final = 0.0749776 5.13223e-11 Final line search alpha, max atom move = 1 5.13223e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60796 | 0.60796 | 0.60796 | 0.0 | 88.13 Neigh | 0.0086277 | 0.0086277 | 0.0086277 | 0.0 | 1.25 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 2.49 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.05527 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 73169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73169 -306.46826 -306.46826 44.432572 59.304177 10.369864 63.623675 -306.46826 0 73200 -306.46832 -306.46832 -3.9082567 -0.6613593 -6.4824798 -4.5809308 -306.46832 0 73300 -306.46833 -306.46833 -0.029994111 -0.029008373 -0.016716176 -0.044257784 -306.46833 0 73400 -306.46833 -306.46833 -7.1074819e-06 0.0042585665 0.0019666605 -0.0062465494 -306.46833 0 73500 -306.46833 -306.46833 0.00011647612 0.00017269152 0.0002430349 -6.6298046e-05 -306.46833 0 73600 -306.46833 -306.46833 2.7743455e-07 3.781745e-06 -1.5527389e-06 -1.3967024e-06 -306.46833 0 73700 -306.46833 -306.46833 9.9243793e-09 -1.9999783e-07 6.5862913e-08 1.6390806e-07 -306.46833 0 73790 -306.46833 -306.46833 6.0716717e-09 6.3848134e-09 7.0868584e-09 4.7433433e-09 -306.46833 0 Loop time of 0.635 on 1 procs for 621 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 = -306.468262439 -306.46832751 -306.46832751 Force two-norm initial, final = 0.106162 1.62394e-11 Force max component initial, final = 0.0751695 8.37391e-12 Final line search alpha, max atom move = 1 8.37391e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55562 | 0.55562 | 0.55562 | 0.0 | 87.50 Neigh | 0.0085723 | 0.0085723 | 0.0085723 | 0.0 | 1.35 Comm | 0.01648 | 0.01648 | 0.01648 | 0.0 | 2.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.05357 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 73790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73790 -306.46331 -306.46331 44.762589 60.630802 10.158739 63.498226 -306.46331 0 73800 -306.46336 -306.46336 -35.968021 -41.59696 -28.030174 -38.276928 -306.46336 0 73900 -306.46338 -306.46338 0.017504125 0.054777944 -0.17380807 0.1715425 -306.46338 0 74000 -306.46338 -306.46338 -0.0023736287 -0.0043311457 -0.0043102692 0.0015205289 -306.46338 0 74058 -306.46338 -306.46338 -0.0017380907 -0.0018106726 -0.002519509 -0.00088409045 -306.46338 0 Loop time of 0.235851 on 1 procs for 268 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 = -306.46331393 -306.463379141 -306.463379141 Force two-norm initial, final = 0.107082 5.44267e-06 Force max component initial, final = 0.0750265 2.97729e-06 Final line search alpha, max atom move = 1 2.97729e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20419 | 0.20419 | 0.20419 | 0.0 | 86.58 Neigh | 0.0050714 | 0.0050714 | 0.0050714 | 0.0 | 2.15 Comm | 0.0064988 | 0.0064988 | 0.0064988 | 0.0 | 2.76 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.10 Other | | 0.0198 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 74058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74058 -306.45841 -306.45841 44.895195 61.656537 9.9252486 63.1038 -306.45841 0 74100 -306.45848 -306.45848 -0.32551062 -0.74697335 -0.3597919 0.13023339 -306.45848 0 74200 -306.45848 -306.45848 -0.26346509 -0.48877078 -0.050906128 -0.25071837 -306.45848 0 74300 -306.45848 -306.45848 0.00095606975 0.00013004856 0.00099114036 0.0017470203 -306.45848 0 74400 -306.45848 -306.45848 -1.2056644e-05 -1.509532e-05 -1.0954204e-05 -1.0120409e-05 -306.45848 0 74500 -306.45848 -306.45848 4.4493392e-08 -1.3628636e-07 2.4046319e-07 2.9303343e-08 -306.45848 0 74568 -306.45848 -306.45848 1.8141558e-09 2.0175259e-09 3.3414201e-09 8.352141e-11 -306.45848 0 Loop time of 0.475768 on 1 procs for 510 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 = -306.458414692 -306.45847953 -306.45847953 Force two-norm initial, final = 0.107533 1.05628e-11 Force max component initial, final = 0.0745657 3.94882e-12 Final line search alpha, max atom move = 1 3.94882e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41487 | 0.41487 | 0.41487 | 0.0 | 87.20 Neigh | 0.0065682 | 0.0065682 | 0.0065682 | 0.0 | 1.38 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 2.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.11 Other | | 0.04081 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 74568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74568 -306.45358 -306.45358 44.842099 62.388611 9.6788069 62.458879 -306.45358 0 74600 -306.45364 -306.45364 -1.3409548 -1.5931165 -1.0788495 -1.3508985 -306.45364 0 74700 -306.45364 -306.45364 -0.48925104 -0.52846062 -0.55141273 -0.38787977 -306.45364 0 74800 -306.45365 -306.45365 -0.56991649 -0.88293968 -0.63817676 -0.18863304 -306.45365 0 74900 -306.45365 -306.45365 -0.22787909 -0.1635086 -0.31006466 -0.21006402 -306.45365 0 75000 -306.45365 -306.45365 -0.0041567447 -0.0072041379 0.010071803 -0.015337899 -306.45365 0 75100 -306.45365 -306.45365 -0.00018743306 -0.0002340095 -0.00017628895 -0.00015200074 -306.45365 0 75200 -306.45365 -306.45365 -6.4763572e-06 -6.5026693e-06 -7.0843623e-06 -5.8420399e-06 -306.45365 0 75300 -306.45365 -306.45365 6.4897502e-07 5.8921825e-07 8.37152e-07 5.205548e-07 -306.45365 0 75393 -306.45365 -306.45365 1.2393505e-08 1.5988811e-08 3.7586699e-10 2.0815836e-08 -306.45365 0 Loop time of 0.875293 on 1 procs for 825 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 = -306.453582158 -306.453646114 -306.453646114 Force two-norm initial, final = 0.107535 3.12669e-11 Force max component initial, final = 0.0738088 2.45986e-11 Final line search alpha, max atom move = 1 2.45986e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73582 | 0.73582 | 0.73582 | 0.0 | 84.07 Neigh | 0.033435 | 0.033435 | 0.033435 | 0.0 | 3.82 Comm | 0.020642 | 0.020642 | 0.020642 | 0.0 | 2.36 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.10 Other | | 0.0844 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75393 -306.44883 -306.44883 44.605093 62.824409 9.4136338 61.577237 -306.44883 0 75400 -306.44887 -306.44887 -0.47843444 2.7874891 -6.5385087 2.3157162 -306.44887 0 75500 -306.44889 -306.44889 -0.33369522 -0.31021687 -0.37785861 -0.31301018 -306.44889 0 75600 -306.44889 -306.44889 -0.00053506127 0.0018012508 0.0075754544 -0.010981889 -306.44889 0 75700 -306.44889 -306.44889 -2.002937e-05 0.00011499613 -8.6232601e-05 -8.8851636e-05 -306.44889 0 75800 -306.44889 -306.44889 -1.7882057e-07 1.1854408e-07 -3.6970234e-07 -2.8530344e-07 -306.44889 0 75900 -306.44889 -306.44889 5.3276901e-08 5.5643718e-10 1.1711363e-07 4.2160638e-08 -306.44889 0 75977 -306.44889 -306.44889 -1.0738397e-09 -6.3414458e-09 9.1583149e-09 -6.0383883e-09 -306.44889 0 Loop time of 0.575865 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 = -306.448832303 -306.448894929 -306.448894929 Force two-norm initial, final = 0.107099 1.54022e-11 Force max component initial, final = 0.074246 1.08246e-11 Final line search alpha, max atom move = 1 1.08246e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50079 | 0.50079 | 0.50079 | 0.0 | 86.96 Neigh | 0.0079513 | 0.0079513 | 0.0079513 | 0.0 | 1.38 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 2.70 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.11 Other | | 0.05081 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 75977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75977 -306.44418 -306.44418 44.193196 62.969772 9.1337456 60.476071 -306.44418 0 76000 -306.44423 -306.44423 2.528863 -2.5707492 -13.311245 23.468584 -306.44423 0 76100 -306.44424 -306.44424 0.33702417 0.28601159 0.44421509 0.28084585 -306.44424 0 76200 -306.44424 -306.44424 0.00025246121 0.0014828992 0.00055170651 -0.001277222 -306.44424 0 76300 -306.44424 -306.44424 0.00037929222 0.00038945386 0.00040263119 0.00034579163 -306.44424 0 76400 -306.44424 -306.44424 -3.6928015e-07 -5.2678319e-07 -3.1671933e-07 -2.6433792e-07 -306.44424 0 76500 -306.44424 -306.44424 -2.017944e-08 -3.8965593e-08 -4.1255238e-08 1.968251e-08 -306.44424 0 Loop time of 0.623757 on 1 procs for 523 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 = -306.444179781 -306.444240665 -306.444240665 Force two-norm initial, final = 0.106241 7.21457e-11 Force max component initial, final = 0.074423 4.87647e-11 Final line search alpha, max atom move = 1 4.87647e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55451 | 0.55451 | 0.55451 | 0.0 | 88.90 Neigh | 0.0088162 | 0.0088162 | 0.0088162 | 0.0 | 1.41 Comm | 0.014032 | 0.014032 | 0.014032 | 0.0 | 2.25 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.04573 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 76500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76500 -306.43964 -306.43964 43.613772 62.829321 8.8404942 59.1715 -306.43964 0 76600 -306.4397 -306.4397 0.80190252 1.2167077 2.1288868 -0.93988696 -306.4397 0 76700 -306.4397 -306.4397 0.64771014 0.087360849 0.74073924 1.1150303 -306.4397 0 76800 -306.4397 -306.4397 0.48070043 0.65567727 0.081174678 0.70524933 -306.4397 0 76900 -306.4397 -306.4397 0.014429336 -0.062598755 0.21313257 -0.10724581 -306.4397 0 77000 -306.4397 -306.4397 -0.1658749 -0.22086763 -0.26149284 -0.015264225 -306.4397 0 77100 -306.4397 -306.4397 -0.13842221 -0.25404859 -0.34947371 0.18825568 -306.4397 0 77200 -306.4397 -306.4397 -2.649094e-05 -8.9049072e-05 0.00012590819 -0.00011633194 -306.4397 0 77296 -306.4397 -306.4397 4.5911857e-06 3.3762444e-06 5.8381254e-06 4.5591872e-06 -306.4397 0 Loop time of 0.786568 on 1 procs for 796 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.439637944 -306.439696715 -306.439696715 Force two-norm initial, final = 0.104977 9.65687e-09 Force max component initial, final = 0.0742621 6.90127e-09 Final line search alpha, max atom move = 1 6.90127e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68523 | 0.68523 | 0.68523 | 0.0 | 87.12 Neigh | 0.015214 | 0.015214 | 0.015214 | 0.0 | 1.93 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 2.64 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Other | | 0.06443 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 77296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77296 -306.43522 -306.43522 42.874212 62.408522 8.5348542 57.679259 -306.43522 0 77300 -306.43523 -306.43523 -10.81454 17.423321 -67.221811 17.354869 -306.43523 0 77400 -306.43527 -306.43527 1.7309114 1.3653005 2.5847687 1.2426651 -306.43527 0 77500 -306.43527 -306.43527 0.56403053 0.33054806 0.39749782 0.96404569 -306.43527 0 77600 -306.43527 -306.43527 0.92005584 0.89326135 0.82006717 1.046839 -306.43527 0 77700 -306.43528 -306.43528 -0.1173717 -0.11315367 -0.12079918 -0.11816224 -306.43528 0 77800 -306.43528 -306.43528 0.0021821274 0.016005431 -0.011771431 0.0023123823 -306.43528 0 77900 -306.43528 -306.43528 3.3909703e-06 -1.8446263e-05 2.7923443e-05 6.9573157e-07 -306.43528 0 78000 -306.43528 -306.43528 2.145549e-08 1.9742259e-08 -8.4338581e-09 5.305807e-08 -306.43528 0 78100 -306.43528 -306.43528 -3.0338554e-10 -1.5155972e-11 -1.6274532e-09 7.3245255e-10 -306.43528 0 78145 -306.43528 -306.43528 -3.4313171e-09 -3.1513738e-09 -2.5604553e-09 -4.5821223e-09 -306.43528 0 Loop time of 0.762829 on 1 procs for 849 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.435218914 -306.435275251 -306.435275251 Force two-norm initial, final = 0.103324 8.52508e-12 Force max component initial, final = 0.0737697 5.41634e-12 Final line search alpha, max atom move = 1 5.41634e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67284 | 0.67284 | 0.67284 | 0.0 | 88.20 Neigh | 0.0044377 | 0.0044377 | 0.0044377 | 0.0 | 0.58 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 2.66 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.11 Other | | 0.06426 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 78145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78145 -306.43093 -306.43093 41.983413 61.716152 8.2183007 56.015785 -306.43093 0 78200 -306.43098 -306.43098 -3.9832969 -6.359037 -1.8253113 -3.7655423 -306.43098 0 78300 -306.43099 -306.43099 -0.013866605 -0.040153618 -0.017822274 0.016376077 -306.43099 0 78358 -306.43099 -306.43099 -0.016253004 -0.0091977577 -0.017047389 -0.022513866 -306.43099 0 Loop time of 0.192797 on 1 procs for 213 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.430933676 -306.430987302 -306.430987302 Force two-norm initial, final = 0.101302 6.97998e-05 Force max component initial, final = 0.0729561 2.66145e-05 Final line search alpha, max atom move = 1 2.66145e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16826 | 0.16826 | 0.16826 | 0.0 | 87.27 Neigh | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 1.57 Comm | 0.0051734 | 0.0051734 | 0.0051734 | 0.0 | 2.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.11 Other | | 0.0161 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 78358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78358 -306.42679 -306.42679 40.932751 60.748792 7.8749221 54.17454 -306.42679 0 78400 -306.42684 -306.42684 -0.045072854 0.33953137 -0.34454381 -0.13020611 -306.42684 0 78500 -306.42684 -306.42684 -0.12994621 -0.28399542 0.083936527 -0.18977974 -306.42684 0 78600 -306.42684 -306.42684 -0.10519939 -0.12676512 -0.14417887 -0.044654169 -306.42684 0 78700 -306.42684 -306.42684 -5.4499294e-05 0.00033325886 0.00080663632 -0.0013033931 -306.42684 0 78707 -306.42684 -306.42684 0.00013415349 3.4242962e-05 0.00012473408 0.00024348342 -306.42684 0 Loop time of 0.342751 on 1 procs for 349 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 = -306.426792014 -306.426842858 -306.426842858 Force two-norm initial, final = 0.0989023 5.91423e-07 Force max component initial, final = 0.0718172 2.8785e-07 Final line search alpha, max atom move = 1 2.8785e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28673 | 0.28673 | 0.28673 | 0.0 | 83.66 Neigh | 0.0047328 | 0.0047328 | 0.0047328 | 0.0 | 1.38 Comm | 0.0085588 | 0.0085588 | 0.0085588 | 0.0 | 2.50 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.10 Other | | 0.04233 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 78707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78707 -306.4228 -306.4228 39.776443 59.541196 7.5555142 52.23262 -306.4228 0 78800 -306.42285 -306.42285 0.1656804 0.91856193 -0.10634025 -0.31518048 -306.42285 0 78900 -306.42285 -306.42285 0.01810249 0.06880954 -0.048195191 0.03369312 -306.42285 0 79000 -306.42285 -306.42285 0.010169977 0.029293408 0.0066176972 -0.0054011732 -306.42285 0 79100 -306.42285 -306.42285 0.018912103 0.019716211 0.019675434 0.017344664 -306.42285 0 79200 -306.42285 -306.42285 0.00011137451 0.00013011149 9.9618122e-05 0.00010439393 -306.42285 0 79207 -306.42285 -306.42285 -1.5905557e-05 -1.5679309e-05 -1.6453742e-05 -1.558362e-05 -306.42285 0 Loop time of 0.457794 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.422803323 -306.422850911 -306.422850911 Force two-norm initial, final = 0.0962132 3.97261e-08 Force max component initial, final = 0.070394 1.94549e-08 Final line search alpha, max atom move = 1 1.94549e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39907 | 0.39907 | 0.39907 | 0.0 | 87.17 Neigh | 0.0073669 | 0.0073669 | 0.0073669 | 0.0 | 1.61 Comm | 0.01232 | 0.01232 | 0.01232 | 0.0 | 2.69 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.11 Other | | 0.03846 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79207 -306.41898 -306.41898 38.476032 58.076838 7.2106579 50.140599 -306.41898 0 79300 -306.41902 -306.41902 -2.0104071 -3.0898973 -0.95046586 -1.9908581 -306.41902 0 79400 -306.41902 -306.41902 -0.40981198 -0.94560489 0.12641643 -0.41024749 -306.41902 0 79500 -306.41902 -306.41902 -0.37091299 0.028893293 -0.80737757 -0.33425469 -306.41902 0 79600 -306.41902 -306.41902 0.0050925639 0.038563012 -0.0050815939 -0.018203727 -306.41902 0 79700 -306.41902 -306.41902 0.010437173 0.0052152257 0.010743184 0.015353109 -306.41902 0 79800 -306.41902 -306.41902 7.0162573e-08 -2.3379888e-06 -9.8954511e-07 3.5380217e-06 -306.41902 0 79900 -306.41902 -306.41902 -7.3379998e-09 -8.512217e-09 -1.8453109e-08 4.9513269e-09 -306.41902 0 80000 -306.41902 -306.41902 1.808187e-08 2.8229428e-08 1.2066171e-08 1.3950011e-08 -306.41902 0 80100 -306.41902 -306.41902 3.4636546e-09 1.9287338e-09 3.8353086e-09 4.6269214e-09 -306.41902 0 80200 -306.41902 -306.41902 1.6772344e-08 -2.7748377e-09 1.7895212e-08 3.5196658e-08 -306.41902 0 80285 -306.41902 -306.41902 -7.274088e-09 -6.4751319e-09 -8.3509532e-09 -6.9961789e-09 -306.41902 0 Loop time of 1.06126 on 1 procs for 1078 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 = -306.418975235 -306.419019585 -306.419019585 Force two-norm initial, final = 0.0931823 1.53913e-11 Force max component initial, final = 0.0686669 9.87473e-12 Final line search alpha, max atom move = 1 9.87473e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93477 | 0.93477 | 0.93477 | 0.0 | 88.08 Neigh | 0.0039511 | 0.0039511 | 0.0039511 | 0.0 | 0.37 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 2.52 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.09 Other | | 0.09459 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 80285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80285 -306.41532 -306.41532 37.054258 56.372571 6.8579867 47.932217 -306.41532 0 80300 -306.41535 -306.41535 0.13202892 -0.065444245 6.2120297 -5.7504987 -306.41535 0 80400 -306.41536 -306.41536 -0.35592233 -0.28756752 -0.38776112 -0.39243834 -306.41536 0 80500 -306.41536 -306.41536 -0.018475964 -0.020648878 -0.01997299 -0.014806023 -306.41536 0 80600 -306.41536 -306.41536 3.1529239e-05 8.3752851e-05 -0.00026486041 0.00027569528 -306.41536 0 80700 -306.41536 -306.41536 4.7218275e-07 4.8633893e-07 4.4527533e-07 4.8493398e-07 -306.41536 0 80800 -306.41536 -306.41536 -7.6462553e-09 2.9193594e-08 -1.2057791e-08 -4.0074569e-08 -306.41536 0 80822 -306.41536 -306.41536 -5.4591396e-09 -8.7164357e-09 -2.4364247e-09 -5.2245584e-09 -306.41536 0 Loop time of 0.453234 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.41531518 -306.415356204 -306.415356204 Force two-norm initial, final = 0.0898493 2.53038e-11 Force max component initial, final = 0.0666558 1.03064e-11 Final line search alpha, max atom move = 1 1.03064e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39933 | 0.39933 | 0.39933 | 0.0 | 88.11 Neigh | 0.0039001 | 0.0039001 | 0.0039001 | 0.0 | 0.86 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 2.65 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.11 Other | | 0.0374 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 80822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80822 -306.41183 -306.41183 35.518014 54.437762 6.4978092 45.618472 -306.41183 0 80900 -306.41187 -306.41187 0.62579966 0.61282619 0.56791261 0.69666017 -306.41187 0 81000 -306.41187 -306.41187 0.17334256 0.42685706 0.11211142 -0.018940796 -306.41187 0 81100 -306.41187 -306.41187 0.17160119 0.23725306 0.032916141 0.24463436 -306.41187 0 81200 -306.41187 -306.41187 0.0018989484 0.0015121712 0.0010558516 0.0031288222 -306.41187 0 81300 -306.41187 -306.41187 -0.00052945374 -0.00049883959 -0.00050933956 -0.00058018207 -306.41187 0 81400 -306.41187 -306.41187 8.2591932e-06 1.0127401e-05 1.2572387e-05 2.0777921e-06 -306.41187 0 81473 -306.41187 -306.41187 -1.6082534e-08 -5.2527705e-09 2.7584567e-09 -4.5753289e-08 -306.41187 0 Loop time of 0.58685 on 1 procs for 651 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 = -306.411829721 -306.411867378 -306.411867378 Force two-norm initial, final = 0.0862303 1.93776e-10 Force max component initial, final = 0.0643717 5.41033e-11 Final line search alpha, max atom move = 1 5.41033e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5206 | 0.5206 | 0.5206 | 0.0 | 88.71 Neigh | 0.0032041 | 0.0032041 | 0.0032041 | 0.0 | 0.55 Comm | 0.015432 | 0.015432 | 0.015432 | 0.0 | 2.63 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.10 Other | | 0.04691 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 81473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81473 -306.40852 -306.40852 33.87453 52.282454 6.1307886 43.210346 -306.40852 0 81500 -306.40856 -306.40856 -1.0488037 0.52399585 5.3908054 -9.0612125 -306.40856 0 81600 -306.40856 -306.40856 -0.047832299 -0.0093773629 -0.21340252 0.079282989 -306.40856 0 81700 -306.40856 -306.40856 3.7355382e-05 -0.0001513815 0.00015533804 0.0001081096 -306.40856 0 81800 -306.40856 -306.40856 2.723663e-08 4.1481696e-07 -3.2858511e-07 -4.5219557e-09 -306.40856 0 81900 -306.40856 -306.40856 1.0431947e-08 7.9942939e-08 3.8427153e-09 -5.2489812e-08 -306.40856 0 82000 -306.40856 -306.40856 1.0066055e-08 7.3448394e-09 1.0329542e-08 1.2523783e-08 -306.40856 0 82100 -306.40856 -306.40856 9.9576622e-09 1.213531e-08 1.1860244e-08 5.8774323e-09 -306.40856 0 82200 -306.40856 -306.40856 5.9513133e-10 5.4001439e-10 6.2394544e-10 6.2143417e-10 -306.40856 0 82215 -306.40856 -306.40856 2.1828898e-11 -3.172593e-10 2.8785747e-10 9.4888524e-11 -306.40856 0 Loop time of 0.641473 on 1 procs for 742 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 = -306.40852479 -306.408559077 -306.408559077 Force two-norm initial, final = 0.0823422 9.3241e-13 Force max component initial, final = 0.0618264 3.75172e-13 Final line search alpha, max atom move = 1 3.75172e-13 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56848 | 0.56848 | 0.56848 | 0.0 | 88.62 Neigh | 0.0043824 | 0.0043824 | 0.0043824 | 0.0 | 0.68 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 2.59 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.05118 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 82215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82215 -306.40541 -306.40541 32.130436 49.916848 5.7572538 40.717207 -306.40541 0 82300 -306.40543 -306.40543 1.4895421 1.8446613 1.8949464 0.7290187 -306.40543 0 82400 -306.40544 -306.40544 0.73100852 0.67438497 1.1200356 0.39860494 -306.40544 0 82500 -306.40544 -306.40544 0.66173712 0.56323067 0.3017144 1.1202663 -306.40544 0 82600 -306.40544 -306.40544 -0.036956159 -0.032961907 -0.041101453 -0.036805117 -306.40544 0 82700 -306.40544 -306.40544 -0.0026764545 -0.00367926 -0.0017644236 -0.00258568 -306.40544 0 82800 -306.40544 -306.40544 -0.001124466 0.00023226553 -0.0050936837 0.0014880201 -306.40544 0 82900 -306.40544 -306.40544 -0.00012107923 -0.00023227166 0.00015574917 -0.0002867152 -306.40544 0 83000 -306.40544 -306.40544 5.4233307e-07 5.4146545e-07 5.4459371e-07 5.4094007e-07 -306.40544 0 83089 -306.40544 -306.40544 7.6948063e-09 8.3759264e-09 6.8127971e-09 7.8956954e-09 -306.40544 0 Loop time of 0.799329 on 1 procs for 874 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.405405752 -306.405436705 -306.405436705 Force two-norm initial, final = 0.0782004 1.74184e-11 Force max component initial, final = 0.059032 9.90538e-12 Final line search alpha, max atom move = 1 9.90538e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70857 | 0.70857 | 0.70857 | 0.0 | 88.65 Neigh | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 2.64 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.11 Other | | 0.06797 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 83089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83089 -306.40248 -306.40248 30.292159 47.351474 5.37767 38.147332 -306.40248 0 83100 -306.4025 -306.4025 -2.9553319 -2.038539 -4.9169836 -1.910473 -306.4025 0 83200 -306.40251 -306.40251 0.10385703 0.054076216 0.1930993 0.06439556 -306.40251 0 83300 -306.40251 -306.40251 0.096779203 0.047568403 0.065762419 0.17700679 -306.40251 0 83400 -306.40251 -306.40251 -0.00095710384 -0.0010096061 -0.00058194354 -0.0012797618 -306.40251 0 83500 -306.40251 -306.40251 -1.245958e-07 -9.6946662e-08 -5.9175818e-08 -2.1766492e-07 -306.40251 0 83592 -306.40251 -306.40251 -5.4102611e-09 -6.2820129e-09 -5.9720455e-08 4.9771684e-08 -306.40251 0 Loop time of 0.45911 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.40247748 -306.402505168 -306.402505168 Force two-norm initial, final = 0.0738206 9.35368e-11 Force max component initial, final = 0.0560009 7.06349e-11 Final line search alpha, max atom move = 1 7.06349e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40233 | 0.40233 | 0.40233 | 0.0 | 87.63 Neigh | 0.0053976 | 0.0053976 | 0.0053976 | 0.0 | 1.18 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 2.66 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.03854 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83592 -306.39974 -306.39974 28.365894 44.597172 4.9924666 35.508045 -306.39974 0 83600 -306.39976 -306.39976 9.7416781 11.140676 7.4949713 10.589387 -306.39976 0 83700 -306.39977 -306.39977 0.18926231 -0.050956338 0.54358186 0.075161407 -306.39977 0 83800 -306.39977 -306.39977 -0.0076808578 0.0068968888 -0.029079809 -0.00085965333 -306.39977 0 83900 -306.39977 -306.39977 -0.00031510888 -0.0010439245 0.00075451966 -0.0006559218 -306.39977 0 83947 -306.39977 -306.39977 2.5101726e-07 -1.3993686e-05 -3.1319775e-06 1.7878715e-05 -306.39977 0 Loop time of 0.326844 on 1 procs for 355 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -306.399744407 -306.399768934 -306.399768934 Force two-norm initial, final = 0.0692179 9.59846e-08 Force max component initial, final = 0.0527459 2.11458e-08 Final line search alpha, max atom move = 0.5 1.05729e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28464 | 0.28464 | 0.28464 | 0.0 | 87.09 Neigh | 0.0054927 | 0.0054927 | 0.0054927 | 0.0 | 1.68 Comm | 0.0088654 | 0.0088654 | 0.0088654 | 0.0 | 2.71 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.11 Other | | 0.02741 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83947 -306.39721 -306.39721 26.357493 41.664936 4.6020213 32.805522 -306.39721 0 84000 -306.39723 -306.39723 0.83107913 1.0710832 0.8943158 0.52783837 -306.39723 0 84100 -306.39723 -306.39723 0.01615746 0.13676729 0.16796716 -0.25626208 -306.39723 0 84200 -306.39723 -306.39723 0.14910808 0.19353958 0.17342203 0.080362631 -306.39723 0 84300 -306.39723 -306.39723 0.0010641474 0.010316742 -0.016533365 0.0094090653 -306.39723 0 84400 -306.39723 -306.39723 3.3286899e-06 5.1166045e-06 4.5787545e-06 2.9071062e-07 -306.39723 0 84428 -306.39723 -306.39723 1.9318234e-05 1.7598413e-05 9.2708708e-05 -5.2352418e-05 -306.39723 0 Loop time of 0.429957 on 1 procs for 481 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.397210591 -306.397232089 -306.397232089 Force two-norm initial, final = 0.0644068 1.61443e-07 Force max component initial, final = 0.04928 1.09661e-07 Final line search alpha, max atom move = 1 1.09661e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38064 | 0.38064 | 0.38064 | 0.0 | 88.53 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.16 Comm | 0.011488 | 0.011488 | 0.011488 | 0.0 | 2.67 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.03656 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 84428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84428 -306.39488 -306.39488 24.272556 38.565981 4.2068552 30.044833 -306.39488 0 84500 -306.3949 -306.3949 -0.36398918 -0.13325874 -0.46747222 -0.49123657 -306.3949 0 84600 -306.3949 -306.3949 -0.18291813 -0.57572518 -0.15189491 0.1788657 -306.3949 0 84700 -306.3949 -306.3949 -0.6060688 -0.46646135 -0.74552355 -0.6062215 -306.3949 0 84800 -306.3949 -306.3949 -0.052896484 -0.064221541 -0.031439258 -0.063028655 -306.3949 0 84900 -306.3949 -306.3949 0.00036542358 0.0018385949 0.00023734339 -0.00097966757 -306.3949 0 84927 -306.3949 -306.3949 -0.005116795 -0.00038370478 -0.006662867 -0.0083038131 -306.3949 0 Loop time of 0.481798 on 1 procs for 499 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 = -306.394879756 -306.394898386 -306.394898386 Force two-norm initial, final = 0.059402 1.26154e-05 Force max component initial, final = 0.0456164 9.82202e-06 Final line search alpha, max atom move = 1 9.82202e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42803 | 0.42803 | 0.42803 | 0.0 | 88.84 Neigh | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.29 Comm | 0.018582 | 0.018582 | 0.018582 | 0.0 | 3.86 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.09 Other | | 0.03327 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 84927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84927 -306.39276 -306.39276 22.111187 35.311126 3.800426 27.222009 -306.39276 0 85000 -306.39277 -306.39277 0.16401304 0.15838973 0.16829689 0.1653525 -306.39277 0 85100 -306.39277 -306.39277 0.10986032 0.10829222 0.11416409 0.10712465 -306.39277 0 85200 -306.39277 -306.39277 -0.01179235 0.01538115 0.056437356 -0.10719555 -306.39277 0 85218 -306.39277 -306.39277 -0.025129537 -0.028541296 0.0140307 -0.060878017 -306.39277 0 Loop time of 0.250941 on 1 procs for 291 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.392755336 -306.392771279 -306.392771279 Force two-norm initial, final = 0.0542108 9.86095e-05 Force max component initial, final = 0.041768 7.2011e-05 Final line search alpha, max atom move = 1 7.2011e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22109 | 0.22109 | 0.22109 | 0.0 | 88.10 Neigh | 0.0021191 | 0.0021191 | 0.0021191 | 0.0 | 0.84 Comm | 0.0067189 | 0.0067189 | 0.0067189 | 0.0 | 2.68 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.10 Other | | 0.02072 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85218 -306.39084 -306.39084 19.868759 31.88426 3.4175746 24.304442 -306.39084 0 85300 -306.39085 -306.39085 -0.21021309 -0.2055288 -0.37237015 -0.052740312 -306.39085 0 85400 -306.39085 -306.39085 -0.12687126 -0.081313614 -0.32412652 0.024826366 -306.39085 0 85500 -306.39085 -306.39085 -0.17769487 0.051416858 -0.15780697 -0.42669449 -306.39085 0 85600 -306.39085 -306.39085 -0.17576931 -0.18107174 -0.2721718 -0.074064392 -306.39085 0 85698 -306.39085 -306.39085 -0.015234748 -0.041221243 -0.0016994 -0.0027836013 -306.39085 0 Loop time of 0.496793 on 1 procs for 480 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.390840479 -306.390853975 -306.390853975 Force two-norm initial, final = 0.0487995 4.92019e-05 Force max component initial, final = 0.0377158 4.87601e-05 Final line search alpha, max atom move = 1 4.87601e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42704 | 0.42704 | 0.42704 | 0.0 | 85.96 Neigh | 0.0031431 | 0.0031431 | 0.0031431 | 0.0 | 0.63 Comm | 0.011221 | 0.011221 | 0.011221 | 0.0 | 2.26 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.09 Other | | 0.05481 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85698 -306.38914 -306.38914 17.594471 28.340548 2.9945771 21.448286 -306.38914 0 85700 -306.38914 -306.38914 -2.0143097 -4.1329705 1.1387751 -3.0487336 -306.38914 0 85800 -306.38915 -306.38915 -0.73931067 -1.045148 -0.85744179 -0.31534223 -306.38915 0 85900 -306.38915 -306.38915 -0.15481613 -0.013618582 -0.17337947 -0.27745033 -306.38915 0 86000 -306.38915 -306.38915 -0.097386139 -0.039396356 -0.06995782 -0.18280424 -306.38915 0 86100 -306.38915 -306.38915 0.14044243 0.017047984 0.35627507 0.048004234 -306.38915 0 86200 -306.38915 -306.38915 -0.00023032444 0.0066654654 -0.0034351848 -0.0039212539 -306.38915 0 86300 -306.38915 -306.38915 -0.00097773658 -0.0034243333 0.0034610152 -0.0029698916 -306.38915 0 86400 -306.38915 -306.38915 -0.00029307912 -0.00041974802 -0.00035021742 -0.00010927191 -306.38915 0 86500 -306.38915 -306.38915 -5.7133542e-09 -6.2745221e-09 -3.578337e-09 -7.2872034e-09 -306.38915 0 86546 -306.38915 -306.38915 -9.3383342e-09 -1.3913694e-08 6.4377265e-09 -2.0539035e-08 -306.38915 0 Loop time of 0.857623 on 1 procs for 848 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 = -306.389138216 -306.389149441 -306.389149441 Force two-norm initial, final = 0.0433283 5.15763e-11 Force max component initial, final = 0.0335249 2.42965e-11 Final line search alpha, max atom move = 1 2.42965e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7726 | 0.7726 | 0.7726 | 0.0 | 90.09 Neigh | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.08 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.06354 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 86546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86546 -306.38765 -306.38765 15.276428 24.739548 2.5860044 18.503733 -306.38765 0 86600 -306.38766 -306.38766 0.44842953 0.4283803 0.60602558 0.31088272 -306.38766 0 86700 -306.38766 -306.38766 0.44405737 0.57415495 0.19306323 0.56495393 -306.38766 0 86800 -306.38766 -306.38766 0.18066266 0.14222752 0.1302277 0.26953276 -306.38766 0 86900 -306.38766 -306.38766 -0.071886806 -0.16589256 0.060693401 -0.11046126 -306.38766 0 87000 -306.38766 -306.38766 -0.0016805419 -0.0026809764 -0.00048301459 -0.0018776346 -306.38766 0 87100 -306.38766 -306.38766 -0.00016833937 0.00017583829 -0.00093701712 0.00025616073 -306.38766 0 87200 -306.38766 -306.38766 -8.8648022e-08 -3.6051206e-06 5.8706835e-07 2.7521082e-06 -306.38766 0 87300 -306.38766 -306.38766 -7.8946029e-07 -8.1423396e-07 -1.3155706e-07 -1.4225898e-06 -306.38766 0 87334 -306.38766 -306.38766 -1.0699243e-08 -1.4213286e-08 -9.011588e-09 -8.8728554e-09 -306.38766 0 Loop time of 1.06218 on 1 procs for 788 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 = -306.387651197 -306.387660429 -306.387660429 Force two-norm initial, final = 0.0377523 2.43512e-11 Force max component initial, final = 0.0292659 1.68136e-11 Final line search alpha, max atom move = 1 1.68136e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97132 | 0.97132 | 0.97132 | 0.0 | 91.45 Neigh | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.13 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 1.76 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.07 Other | | 0.0699 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 87334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87334 -306.38638 -306.38638 12.913916 21.017772 2.1731221 15.550853 -306.38638 0 87400 -306.38639 -306.38639 -0.19254707 -0.35930642 -0.27474867 0.05641387 -306.38639 0 87500 -306.38639 -306.38639 -0.09481076 -0.15890771 -0.035128695 -0.090395874 -306.38639 0 87600 -306.38639 -306.38639 -0.026919276 -0.031481578 -0.034079222 -0.015197029 -306.38639 0 87700 -306.38639 -306.38639 0.00037462073 -0.017228222 0.0047263347 0.013625749 -306.38639 0 87800 -306.38639 -306.38639 -8.4297055e-06 -0.00030797327 0.00010385557 0.00017882859 -306.38639 0 87900 -306.38639 -306.38639 2.6306698e-06 2.7501281e-06 2.6902846e-06 2.4515966e-06 -306.38639 0 88000 -306.38639 -306.38639 -4.9406506e-10 4.2017682e-08 -8.2222541e-08 3.8722664e-08 -306.38639 0 88088 -306.38639 -306.38639 -1.0142324e-09 -5.1421128e-09 4.7790667e-09 -2.6796512e-09 -306.38639 0 Loop time of 1.17255 on 1 procs for 754 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 = -306.386381899 -306.386389403 -306.386389403 Force two-norm initial, final = 0.0320756 9.29334e-12 Force max component initial, final = 0.0248637 6.08301e-12 Final line search alpha, max atom move = 1 6.08301e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 88.74 Neigh | 0.0028267 | 0.0028267 | 0.0028267 | 0.0 | 0.24 Comm | 0.032899 | 0.032899 | 0.032899 | 0.0 | 2.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.06 Other | | 0.09535 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 88088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88088 -306.38533 -306.38533 10.525259 17.226269 1.7580386 12.591469 -306.38533 0 88100 -306.38534 -306.38534 -2.6459337 -1.7017496 -4.791603 -1.4444483 -306.38534 0 88200 -306.38534 -306.38534 -0.11627038 0.049444149 -0.20402569 -0.19422959 -306.38534 0 88300 -306.38534 -306.38534 -0.10658307 -0.16497757 0.037372053 -0.19214371 -306.38534 0 88400 -306.38534 -306.38534 -0.049496526 -0.014800912 -0.04396094 -0.089727725 -306.38534 0 88500 -306.38534 -306.38534 -4.4701343e-05 0.00014690771 -0.00029687463 1.5862896e-05 -306.38534 0 88600 -306.38534 -306.38534 -7.7243389e-07 9.3570254e-05 -6.9090094e-05 -2.6797462e-05 -306.38534 0 88700 -306.38534 -306.38534 -2.2977092e-07 1.8057088e-08 -4.4103824e-07 -2.6633159e-07 -306.38534 0 88800 -306.38534 -306.38534 1.996343e-08 1.9859509e-08 1.9934824e-08 2.0095958e-08 -306.38534 0 88829 -306.38534 -306.38534 -8.4597431e-09 -1.2741736e-08 -6.2542128e-09 -6.3832806e-09 -306.38534 0 Loop time of 0.656516 on 1 procs for 741 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 = -306.385332441 -306.385338494 -306.385338494 Force two-norm initial, final = 0.026359 2.94401e-11 Force max component initial, final = 0.0203788 1.50735e-11 Final line search alpha, max atom move = 1 1.50735e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58199 | 0.58199 | 0.58199 | 0.0 | 88.65 Neigh | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.11 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 2.57 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.08 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.05572 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 88829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88829 -306.3845 -306.3845 8.1108001 13.37156 1.3412238 9.6196161 -306.3845 0 88900 -306.38451 -306.38451 -0.018350489 -0.054424557 0.093750363 -0.094377272 -306.38451 0 89000 -306.38451 -306.38451 -0.0045861592 0.00038332255 -0.011291287 -0.0028505128 -306.38451 0 89100 -306.38451 -306.38451 0.00091414424 0.0030098343 -0.002613989 0.0023465874 -306.38451 0 89184 -306.38451 -306.38451 -2.9978874e-08 -1.1820469e-06 -4.8436258e-08 1.1405465e-06 -306.38451 0 Loop time of 0.33289 on 1 procs for 355 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -306.384504615 -306.384509502 -306.384509502 Force two-norm initial, final = 0.0206314 1.79174e-08 Force max component initial, final = 0.0158189 4.05682e-09 Final line search alpha, max atom move = 0.5 2.02841e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29463 | 0.29463 | 0.29463 | 0.0 | 88.51 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.22 Comm | 0.0090544 | 0.0090544 | 0.0090544 | 0.0 | 2.72 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.10 Other | | 0.02807 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 89184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89184 -306.3839 -306.3839 5.6706324 9.4600556 0.92317716 6.6286645 -306.3839 0 89200 -306.3839 -306.3839 1.1437276 1.306855 1.1275776 0.99675016 -306.3839 0 89300 -306.3839 -306.3839 0.13405195 0.15374499 0.10951633 0.13889453 -306.3839 0 89400 -306.3839 -306.3839 0.0033471016 0.0030842719 0.0041504401 0.0028065928 -306.3839 0 89500 -306.3839 -306.3839 0.0001517765 8.3663589e-05 0.00030638452 6.5281395e-05 -306.3839 0 89600 -306.3839 -306.3839 9.2930051e-08 8.2020334e-08 2.7546327e-08 1.6922349e-07 -306.3839 0 89700 -306.3839 -306.3839 3.6003798e-09 1.5029868e-08 -6.9050808e-09 2.6763523e-09 -306.3839 0 89747 -306.3839 -306.3839 1.8058328e-10 -1.6370299e-10 -9.690152e-10 1.674468e-09 -306.3839 0 Loop time of 0.487392 on 1 procs for 563 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 = -306.383899899 -306.383903911 -306.383903911 Force two-norm initial, final = 0.0149634 3.03437e-12 Force max component initial, final = 0.0111916 1.98097e-12 Final line search alpha, max atom move = 1 1.98097e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43285 | 0.43285 | 0.43285 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 2.60 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.04128 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89747 -306.38352 -306.38352 3.2047035 5.4981378 0.50437111 3.6116015 -306.38352 0 89800 -306.38352 -306.38352 0.051665559 0.059392594 0.056864512 0.038739573 -306.38352 0 89900 -306.38352 -306.38352 -0.0072109067 0.028896212 -0.027160964 -0.023367968 -306.38352 0 90000 -306.38352 -306.38352 -6.5678402e-05 6.7495525e-05 -0.00017111443 -9.3416304e-05 -306.38352 0 90100 -306.38352 -306.38352 2.0114583e-06 0.00038928107 -0.00080112062 0.00041787393 -306.38352 0 90200 -306.38352 -306.38352 1.7738512e-09 5.2721618e-08 3.1649988e-08 -7.9050053e-08 -306.38352 0 90264 -306.38352 -306.38352 -1.3888609e-09 1.8302125e-09 -5.5370933e-09 -4.5970201e-10 -306.38352 0 Loop time of 0.447398 on 1 procs for 517 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 = -306.383519451 -306.38352289 -306.38352289 Force two-norm initial, final = 0.00959058 1.2445e-11 Force max component initial, final = 0.00650454 6.55067e-12 Final line search alpha, max atom move = 1 6.55067e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39821 | 0.39821 | 0.39821 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011334 | 0.011334 | 0.011334 | 0.0 | 2.53 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.11 Other | | 0.0373 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90264 -306.38336 -306.38336 0.7128549 1.4921144 0.08532109 0.56112922 -306.38336 0 90300 -306.38337 -306.38337 -1.1284402 -0.92775701 -1.6017457 -0.85581788 -306.38337 0 90400 -306.38337 -306.38337 -0.23894966 -0.3595831 -0.17049589 -0.18676999 -306.38337 0 90500 -306.38337 -306.38337 0.035723738 0.01820853 -0.060075918 0.1490386 -306.38337 0 90600 -306.38337 -306.38337 0.053062691 0.055332257 0.17721559 -0.073359773 -306.38337 0 90681 -306.38337 -306.38337 -1.7866418e-05 -0.00028596617 0.0024846258 -0.0022522589 -306.38337 0 Loop time of 0.358978 on 1 procs for 417 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 = -306.383364119 -306.383367294 -306.383367294 Force two-norm initial, final = 0.00568198 5.87273e-06 Force max component initial, final = 0.00208779 2.93943e-06 Final line search alpha, max atom move = 1 2.93943e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31855 | 0.31855 | 0.31855 | 0.0 | 88.74 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.20 Comm | 0.0093853 | 0.0093853 | 0.0093853 | 0.0 | 2.61 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.10 Other | | 0.02991 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 90681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90681 -306.38343 -306.38343 -1.7961411 -2.5404342 -0.33100765 -2.5169815 -306.38343 0 90700 -306.38344 -306.38344 2.8666575 2.1592972 3.4073165 3.0333588 -306.38344 0 90800 -306.38344 -306.38344 0.16459513 0.14769504 0.15350644 0.19258391 -306.38344 0 90900 -306.38344 -306.38344 0.0077226026 -0.002156068 -0.012345505 0.037669381 -306.38344 0 90953 -306.38344 -306.38344 -0.002511709 -0.033451592 0.013956639 0.011959825 -306.38344 0 Loop time of 0.229033 on 1 procs for 272 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 = -306.383434421 -306.383437647 -306.383437647 Force two-norm initial, final = 0.00685595 4.71378e-05 Force max component initial, final = 0.00300545 3.95747e-05 Final line search alpha, max atom move = 1 3.95747e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20338 | 0.20338 | 0.20338 | 0.0 | 88.80 Neigh | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.39 Comm | 0.005862 | 0.005862 | 0.005862 | 0.0 | 2.56 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.11 Other | | 0.01861 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 90953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90953 -306.38373 -306.38373 -4.2990457 -6.5927011 -0.73766971 -5.5667662 -306.38373 0 91000 -306.38373 -306.38373 -0.12676161 -0.21837761 -0.47821173 0.31630449 -306.38373 0 91100 -306.38373 -306.38373 -0.035148251 -0.095607792 0.03055222 -0.040389182 -306.38373 0 91200 -306.38373 -306.38373 -0.024369772 -0.018785482 -0.029162529 -0.025161303 -306.38373 0 91300 -306.38373 -306.38373 -0.0036433336 -0.0090973707 -0.0021443372 0.00031170718 -306.38373 0 91400 -306.38373 -306.38373 -3.8422831e-05 0.0062416809 0.00060007661 -0.006957026 -306.38373 0 91500 -306.38373 -306.38373 -0.00076742822 -0.00068047429 -0.00082263444 -0.00079917594 -306.38373 0 91540 -306.38373 -306.38373 -2.1756476e-05 7.2169633e-06 -3.2047272e-05 -4.043912e-05 -306.38373 0 Loop time of 0.608241 on 1 procs for 587 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383730447 -306.383734039 -306.383734039 Force two-norm initial, final = 0.0116935 7.67896e-08 Force max component initial, final = 0.00779944 4.78411e-08 Final line search alpha, max atom move = 1 4.78411e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55098 | 0.55098 | 0.55098 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01332 | 0.01332 | 0.01332 | 0.0 | 2.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.09 Other | | 0.04329 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91540 -306.38425 -306.38425 -6.7666396 -10.530765 -1.1686016 -8.6005525 -306.38425 0 91600 -306.38426 -306.38426 -0.83490955 -1.507774 -1.3340628 0.33710816 -306.38426 0 91700 -306.38426 -306.38426 -0.24542043 -0.40710987 -0.43309673 0.1039453 -306.38426 0 91800 -306.38426 -306.38426 -0.2365516 -0.47916061 -0.22668246 -0.0038117253 -306.38426 0 91900 -306.38426 -306.38426 -0.13476645 -0.16294648 -0.13801016 -0.1033427 -306.38426 0 91970 -306.38426 -306.38426 4.0119317e-05 0.00011176994 0.00014583826 -0.00013725025 -306.38426 0 Loop time of 0.758822 on 1 procs for 430 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 = -306.384251893 -306.384256155 -306.384256155 Force two-norm initial, final = 0.0172552 2.08171e-06 Force max component initial, final = 0.0124582 4.54764e-07 Final line search alpha, max atom move = 1 4.54764e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66942 | 0.66942 | 0.66942 | 0.0 | 88.22 Neigh | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.14 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 3.57 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.06072 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 91970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91970 -306.385 -306.385 -9.2032721 -14.44394 -1.5837296 -11.582147 -306.385 0 92000 -306.385 -306.385 -0.67745667 3.3080145 -3.7784097 -1.5619748 -306.385 0 92100 -306.385 -306.385 -0.35725405 -0.26371637 -0.56330104 -0.24474473 -306.385 0 92200 -306.385 -306.385 -0.079197529 -0.057106047 -0.11979784 -0.060688701 -306.385 0 92300 -306.385 -306.385 -0.020968454 -0.063266456 0.030686522 -0.030325429 -306.385 0 92400 -306.385 -306.385 -0.00015012305 -0.00093871754 0.00058195101 -9.3602621e-05 -306.385 0 92455 -306.385 -306.385 0.0012662841 0.00059545156 0.0021437126 0.0010596882 -306.385 0 Loop time of 0.927199 on 1 procs for 485 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.38499811 -306.385003345 -306.385003345 Force two-norm initial, final = 0.0229822 5.06544e-06 Force max component initial, final = 0.0170874 2.53598e-06 Final line search alpha, max atom move = 1 2.53598e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84434 | 0.84434 | 0.84434 | 0.0 | 91.06 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.08 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 1.31 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.06 Other | | 0.06937 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 92455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92455 -306.38597 -306.38597 -11.605576 -18.292265 -1.9949471 -14.529517 -306.38597 0 92500 -306.38597 -306.38597 0.97403109 1.0276467 1.1849804 0.7094661 -306.38597 0 92600 -306.38597 -306.38597 0.11980285 0.041588506 0.019118868 0.29870117 -306.38597 0 92700 -306.38597 -306.38597 0.041183747 -0.0017384439 0.052558854 0.072730831 -306.38597 0 92800 -306.38597 -306.38597 0.025834621 0.012032148 -0.0024507221 0.067922437 -306.38597 0 92900 -306.38597 -306.38597 3.1963288e-05 4.5193337e-06 9.2815527e-05 -1.4449979e-06 -306.38597 0 93000 -306.38597 -306.38597 4.8033772e-05 4.476467e-05 5.4276939e-05 4.5059707e-05 -306.38597 0 93005 -306.38597 -306.38597 -1.8776479e-05 -2.8253586e-06 -1.9971306e-05 -3.3532772e-05 -306.38597 0 Loop time of 0.501064 on 1 procs for 550 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 = -306.385968131 -306.385974625 -306.385974625 Force two-norm initial, final = 0.0287144 4.68619e-08 Force max component initial, final = 0.0216397 3.96689e-08 Final line search alpha, max atom move = 1 3.96689e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43514 | 0.43514 | 0.43514 | 0.0 | 86.84 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.22 Comm | 0.01241 | 0.01241 | 0.01241 | 0.0 | 2.48 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.05186 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93005 -306.38716 -306.38716 -13.977189 -22.070849 -2.4077032 -17.453014 -306.38716 0 93100 -306.38717 -306.38717 -0.28200391 -0.1305095 -0.35953604 -0.35596621 -306.38717 0 93200 -306.38717 -306.38717 -0.12400605 0.10616036 -0.46552026 -0.012658254 -306.38717 0 93300 -306.38717 -306.38717 -0.047567115 -0.0092387126 -0.080062601 -0.053400032 -306.38717 0 93381 -306.38717 -306.38717 -0.015594234 -0.015175267 -0.016740275 -0.014867159 -306.38717 0 Loop time of 0.367934 on 1 procs for 376 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 = -306.387160643 -306.387168681 -306.387168681 Force two-norm initial, final = 0.0344089 3.61333e-05 Force max component initial, final = 0.0261092 1.98025e-05 Final line search alpha, max atom move = 1 1.98025e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32797 | 0.32797 | 0.32797 | 0.0 | 89.14 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.20 Comm | 0.0090799 | 0.0090799 | 0.0090799 | 0.0 | 2.47 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.09 Other | | 0.02973 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93381 -306.38857 -306.38857 -16.329738 -25.786817 -2.8319234 -20.370473 -306.38857 0 93400 -306.38858 -306.38858 0.032043614 1.4302951 -0.53845912 -0.7957051 -306.38858 0 93500 -306.38858 -306.38858 -0.21140419 -0.19127152 -0.46401068 0.021069634 -306.38858 0 93600 -306.38858 -306.38858 -0.023384406 0.01025672 0.016886394 -0.097296333 -306.38858 0 93700 -306.38858 -306.38858 0.020182024 0.023520695 -0.016504706 0.053530083 -306.38858 0 93800 -306.38858 -306.38858 0.00018975398 2.2107566e-05 0.00014687459 0.00040027978 -306.38858 0 93900 -306.38858 -306.38858 -0.00022979948 -0.00019161919 -0.00024100365 -0.00025677559 -306.38858 0 93969 -306.38858 -306.38858 3.2398789e-07 1.9954057e-07 5.4204404e-07 2.3037906e-07 -306.38858 0 Loop time of 0.498812 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.388574003 -306.388583854 -306.388583854 Force two-norm initial, final = 0.0400656 3.78126e-09 Force max component initial, final = 0.0305044 8.58133e-10 Final line search alpha, max atom move = 1 8.58133e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44246 | 0.44246 | 0.44246 | 0.0 | 88.70 Neigh | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.28 Comm | 0.013122 | 0.013122 | 0.013122 | 0.0 | 2.63 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.11 Other | | 0.04117 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 93969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93969 -306.39021 -306.39021 -18.617327 -29.388756 -3.2191661 -23.244061 -306.39021 0 94000 -306.39022 -306.39022 -0.42199449 -1.690611 0.2715869 0.1530406 -306.39022 0 94100 -306.39022 -306.39022 0.0101549 0.020742196 -0.017000636 0.02672314 -306.39022 0 94200 -306.39022 -306.39022 0.033624003 0.042635906 0.050554542 0.0076815605 -306.39022 0 94300 -306.39022 -306.39022 0.0012958874 0.0011822768 0.0018014172 0.00090396826 -306.39022 0 94400 -306.39022 -306.39022 -5.5727963e-06 -6.1971515e-05 4.3446761e-05 1.8063649e-06 -306.39022 0 94500 -306.39022 -306.39022 1.9935844e-08 2.834425e-09 1.4076903e-08 4.2896205e-08 -306.39022 0 94573 -306.39022 -306.39022 7.0594159e-10 6.139756e-09 1.0177692e-09 -5.0397005e-09 -306.39022 0 Loop time of 0.515011 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.390206206 -306.390218135 -306.390218135 Force two-norm initial, final = 0.0455965 1.0238e-11 Force max component initial, final = 0.0347643 7.26279e-12 Final line search alpha, max atom move = 1 7.26279e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45662 | 0.45662 | 0.45662 | 0.0 | 88.66 Neigh | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.20 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 2.64 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04314 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 94573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94573 -306.39205 -306.39205 -20.878413 -32.905747 -3.6191659 -26.110327 -306.39205 0 94600 -306.39207 -306.39207 2.9446907 4.2629881 2.1222615 2.4488225 -306.39207 0 94700 -306.39207 -306.39207 0.1777246 0.28785309 0.014556348 0.23076435 -306.39207 0 94800 -306.39207 -306.39207 0.023421298 0.059544217 -0.035855527 0.046575204 -306.39207 0 94808 -306.39207 -306.39207 0.0033284421 0.0048049636 0.01007209 -0.0048917271 -306.39207 0 Loop time of 0.242099 on 1 procs for 235 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 = -306.392054907 -306.392069161 -306.392069161 Force two-norm initial, final = 0.0510533 3.04884e-05 Force max component initial, final = 0.0389234 1.19133e-05 Final line search alpha, max atom move = 1 1.19133e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21875 | 0.21875 | 0.21875 | 0.0 | 90.36 Neigh | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.44 Comm | 0.0053315 | 0.0053315 | 0.0053315 | 0.0 | 2.20 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.09 Other | | 0.01666 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 94808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94808 -306.39412 -306.39412 -23.073181 -36.285299 -4.0046458 -28.929599 -306.39412 0 94900 -306.39413 -306.39413 -0.14955874 -0.12905079 -0.17141507 -0.14821036 -306.39413 0 95000 -306.39413 -306.39413 -0.054271997 -0.040651416 -0.057313797 -0.064850777 -306.39413 0 95014 -306.39413 -306.39413 -0.050156429 -0.10045902 -0.0678101 0.017799835 -306.39413 0 Loop time of 0.216104 on 1 procs for 206 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 = -306.39411741 -306.394134275 -306.394134275 Force two-norm initial, final = 0.0563542 0.000151029 Force max component initial, final = 0.0429195 0.000118827 Final line search alpha, max atom move = 1 0.000118827 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17845 | 0.17845 | 0.17845 | 0.0 | 82.58 Neigh | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.68 Comm | 0.0048513 | 0.0048513 | 0.0048513 | 0.0 | 2.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.09 Other | | 0.03109 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 95014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95014 -306.39639 -306.39639 -25.254123 -39.626645 -4.47323 -31.662494 -306.39639 0 95100 -306.39641 -306.39641 0.34455938 0.093353868 0.48063098 0.45969328 -306.39641 0 95200 -306.39641 -306.39641 0.13512556 0.052149485 0.13820747 0.21501971 -306.39641 0 95300 -306.39641 -306.39641 0.12382018 0.050340805 0.11031437 0.21080538 -306.39641 0 95400 -306.39641 -306.39641 -0.00091791557 0.0012288039 0.00076339411 -0.0047459447 -306.39641 0 95500 -306.39641 -306.39641 0.0046155609 0.0048834232 0.0042009152 0.0047623444 -306.39641 0 95600 -306.39641 -306.39641 8.9261922e-05 0.00014103488 0.00015512261 -2.8371727e-05 -306.39641 0 95700 -306.39641 -306.39641 -1.2444036e-06 9.1189926e-07 1.6698286e-05 -2.1343396e-05 -306.39641 0 95800 -306.39641 -306.39641 1.2522033e-08 1.2683502e-08 1.2306283e-08 1.2576314e-08 -306.39641 0 95892 -306.39641 -306.39641 -1.4272448e-09 -2.1776926e-09 -2.280395e-09 1.7635308e-10 -306.39641 0 Loop time of 1.05454 on 1 procs for 878 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 = -306.396390908 -306.396410557 -306.396410557 Force two-norm initial, final = 0.0615643 5.10229e-12 Force max component initial, final = 0.04687 2.69704e-12 Final line search alpha, max atom move = 1 2.69704e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89805 | 0.89805 | 0.89805 | 0.0 | 85.16 Neigh | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.13 Comm | 0.044949 | 0.044949 | 0.044949 | 0.0 | 4.26 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.08 Other | | 0.1092 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 95892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95892 -306.39887 -306.39887 -27.2566 -42.602635 -4.7911213 -34.376044 -306.39887 0 95900 -306.39889 -306.39889 -0.50665902 -3.3327719 2.6529064 -0.84011159 -306.39889 0 96000 -306.39889 -306.39889 -0.13204181 0.10361999 -0.6569466 0.15720119 -306.39889 0 96100 -306.39889 -306.39889 0.004989799 -0.016528983 0.0035726018 0.027925778 -306.39889 0 96200 -306.39889 -306.39889 8.2292283e-05 -0.00033764581 0.00087372883 -0.00028920616 -306.39889 0 96300 -306.39889 -306.39889 -0.00032740678 -0.00033157577 -0.00033247879 -0.00031816578 -306.39889 0 96400 -306.39889 -306.39889 -1.4601102e-09 -1.7171895e-08 7.9523702e-09 4.8391947e-09 -306.39889 0 96482 -306.39889 -306.39889 2.9597941e-09 1.8928456e-09 2.4753497e-09 4.5111871e-09 -306.39889 0 Loop time of 0.554234 on 1 procs for 590 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 = -306.398872301 -306.398894795 -306.398894795 Force two-norm initial, final = 0.0664215 8.29782e-12 Force max component initial, final = 0.0503879 5.3355e-12 Final line search alpha, max atom move = 1 5.3355e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49026 | 0.49026 | 0.49026 | 0.0 | 88.46 Neigh | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.26 Comm | 0.014465 | 0.014465 | 0.014465 | 0.0 | 2.61 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.04743 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 96482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96482 -306.40156 -306.40156 -29.228849 -45.508982 -5.1710449 -37.00652 -306.40156 0 96500 -306.40158 -306.40158 1.9899548 2.2045761 1.4476466 2.3176418 -306.40158 0 96600 -306.40158 -306.40158 0.056282632 0.24788114 -0.21186968 0.13283643 -306.40158 0 96700 -306.40158 -306.40158 0.1546778 0.26578046 0.13671888 0.061534039 -306.40158 0 96800 -306.40158 -306.40158 0.064799668 0.065713549 0.17166157 -0.042976112 -306.40158 0 96900 -306.40158 -306.40158 -0.0029179646 -0.0028977096 -0.029162621 0.023306437 -306.40158 0 97000 -306.40158 -306.40158 -5.5756656e-05 0.017162428 0.0024977465 -0.019827444 -306.40158 0 97100 -306.40158 -306.40158 0.0025158834 0.003401186 0.0028607586 0.0012857058 -306.40158 0 97200 -306.40158 -306.40158 -0.00054364792 -0.00061795892 -0.00050771874 -0.0005052661 -306.40158 0 97300 -306.40158 -306.40158 -3.4738813e-08 -2.6565193e-08 -4.7176859e-08 -3.0474388e-08 -306.40158 0 97343 -306.40158 -306.40158 -1.4469738e-08 -2.0789369e-08 -1.3493886e-08 -9.1259581e-09 -306.40158 0 Loop time of 0.825801 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.401557877 -306.401583457 -306.401583457 Force two-norm initial, final = 0.0711574 5.19424e-11 Force max component initial, final = 0.0538231 2.45874e-11 Final line search alpha, max atom move = 1 2.45874e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72751 | 0.72751 | 0.72751 | 0.0 | 88.10 Neigh | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.30 Comm | 0.022151 | 0.022151 | 0.022151 | 0.0 | 2.68 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.11 Other | | 0.07265 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97343 -306.40444 -306.40444 -31.115481 -48.233745 -5.5449228 -39.567774 -306.40444 0 97400 -306.40447 -306.40447 -0.21246041 -0.1377615 -0.29019793 -0.20942181 -306.40447 0 97500 -306.40447 -306.40447 -0.010504121 -0.0066901537 -0.0014290319 -0.023393178 -306.40447 0 97600 -306.40447 -306.40447 -0.003841569 0.00390278 -0.01010562 -0.0053218674 -306.40447 0 97631 -306.40447 -306.40447 0.0030057827 0.012344313 -0.003681973 0.0003550082 -306.40447 0 Loop time of 0.304128 on 1 procs for 288 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 = -306.404443851 -306.404472641 -306.404472641 Force two-norm initial, final = 0.0756769 2.26436e-05 Force max component initial, final = 0.0570429 1.45988e-05 Final line search alpha, max atom move = 1 1.45988e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26462 | 0.26462 | 0.26462 | 0.0 | 87.01 Neigh | 0.0058475 | 0.0058475 | 0.0058475 | 0.0 | 1.92 Comm | 0.0078454 | 0.0078454 | 0.0078454 | 0.0 | 2.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.11 Other | | 0.02543 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97631 -306.40753 -306.40753 -32.907939 -50.753613 -5.9161416 -42.054063 -306.40753 0 97700 -306.40756 -306.40756 -0.10620835 0.066719817 -0.26959145 -0.11575343 -306.40756 0 97800 -306.40756 -306.40756 -0.066638129 -0.094923981 -0.076488316 -0.028502091 -306.40756 0 97900 -306.40756 -306.40756 -0.096668067 -0.046668182 -0.099732618 -0.1436034 -306.40756 0 97911 -306.40756 -306.40756 0.014600125 -0.021061609 0.049765642 0.015096343 -306.40756 0 Loop time of 0.291863 on 1 procs for 280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.407525968 -306.407558027 -306.407558027 Force two-norm initial, final = 0.0799554 7.91372e-05 Force max component initial, final = 0.0600201 5.88464e-05 Final line search alpha, max atom move = 1 5.88464e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25189 | 0.25189 | 0.25189 | 0.0 | 86.30 Neigh | 0.0056527 | 0.0056527 | 0.0056527 | 0.0 | 1.94 Comm | 0.0080481 | 0.0080481 | 0.0080481 | 0.0 | 2.76 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.11 Other | | 0.02588 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 97911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97911 -306.4108 -306.4108 -34.59373 -53.11674 -6.2228187 -44.441633 -306.4108 0 98000 -306.41083 -306.41083 -0.11246636 -0.1468714 -0.083426302 -0.10710139 -306.41083 0 98100 -306.41083 -306.41083 0.0043563567 -0.02925026 0.0094104584 0.032908871 -306.41083 0 98196 -306.41083 -306.41083 1.9735107e-05 -0.00012005593 -7.4347518e-05 0.00025360877 -306.41083 0 Loop time of 0.475227 on 1 procs for 285 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 = -306.410799106 -306.410834828 -306.410834828 Force two-norm initial, final = 0.084014 3.72886e-07 Force max component initial, final = 0.0628114 2.99892e-07 Final line search alpha, max atom move = 1 2.99892e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43559 | 0.43559 | 0.43559 | 0.0 | 91.66 Neigh | 0.0055232 | 0.0055232 | 0.0055232 | 0.0 | 1.16 Comm | 0.0079486 | 0.0079486 | 0.0079486 | 0.0 | 1.67 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.09 Other | | 0.02571 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98196 -306.41426 -306.41426 -36.203598 -55.210423 -6.6266132 -46.773757 -306.41426 0 98200 -306.41427 -306.41427 -64.028393 -38.165668 -101.44042 -52.479087 -306.41427 0 98300 -306.4143 -306.4143 -3.3752775 -2.8654429 -1.8673611 -5.3930286 -306.4143 0 98400 -306.4143 -306.4143 -0.00041531525 0.0020418676 -0.0009315222 -0.0023562912 -306.4143 0 98500 -306.4143 -306.4143 -0.0014879919 -0.0018014789 -0.0014828049 -0.0011796917 -306.4143 0 98600 -306.4143 -306.4143 1.1033014e-07 4.3865995e-08 3.5850507e-08 2.5127392e-07 -306.4143 0 98700 -306.4143 -306.4143 -1.9156469e-09 -6.1787098e-10 -1.2570603e-09 -3.8720093e-09 -306.4143 0 98800 -306.4143 -306.4143 -1.6832758e-09 -5.3610433e-09 -3.0397435e-09 3.3509594e-09 -306.4143 0 98815 -306.4143 -306.4143 1.065864e-10 -1.0033151e-09 -1.7684929e-09 3.0915672e-09 -306.4143 0 Loop time of 0.6285 on 1 procs for 619 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 = -306.414258856 -306.414297705 -306.414297705 Force two-norm initial, final = 0.0877911 6.21806e-12 Force max component initial, final = 0.0652836 3.65557e-12 Final line search alpha, max atom move = 1 3.65557e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53865 | 0.53865 | 0.53865 | 0.0 | 85.70 Neigh | 0.0056295 | 0.0056295 | 0.0056295 | 0.0 | 0.90 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 2.69 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.11 Other | | 0.06655 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98815 -306.4179 -306.4179 -37.688331 -57.101647 -6.9723839 -48.990962 -306.4179 0 98900 -306.41794 -306.41794 0.067984079 0.45037491 -0.17563239 -0.070790284 -306.41794 0 99000 -306.41794 -306.41794 0.21418713 0.073101644 0.36833463 0.20112512 -306.41794 0 99100 -306.41794 -306.41794 0.11460382 0.050648756 0.12579312 0.16736958 -306.41794 0 99200 -306.41794 -306.41794 0.00035140677 -0.0035270578 0.00084247792 0.0037388002 -306.41794 0 99300 -306.41794 -306.41794 5.3146144e-05 0.00014192552 5.3440249e-05 -3.5927335e-05 -306.41794 0 99400 -306.41794 -306.41794 -1.0825406e-07 -1.1175278e-07 -1.1723718e-07 -9.5772226e-08 -306.41794 0 99500 -306.41794 -306.41794 2.2356182e-09 2.2189396e-09 2.0960097e-09 2.3919052e-09 -306.41794 0 99574 -306.41794 -306.41794 -3.0307023e-09 -2.9265506e-09 -2.0293925e-10 -5.9626169e-09 -306.41794 0 Loop time of 0.772852 on 1 procs for 759 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 = -306.417898495 -306.417940718 -306.417940718 Force two-norm initial, final = 0.0912978 8.96075e-12 Force max component initial, final = 0.067516 7.05e-12 Final line search alpha, max atom move = 1 7.05e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68271 | 0.68271 | 0.68271 | 0.0 | 88.34 Neigh | 0.0051782 | 0.0051782 | 0.0051782 | 0.0 | 0.67 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 2.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.10 Other | | 0.06417 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99574 -306.42171 -306.42171 -39.056451 -58.759314 -7.3102162 -51.099821 -306.42171 0 99600 -306.42175 -306.42175 0.5469424 1.7339946 1.6475471 -1.7407145 -306.42175 0 99700 -306.42176 -306.42176 0.72564138 0.5802551 0.29923488 1.2974342 -306.42176 0 99800 -306.42176 -306.42176 -0.13081451 -0.1160824 0.17092342 -0.44728457 -306.42176 0 99900 -306.42176 -306.42176 0.090381715 0.12147495 0.032503816 0.11716638 -306.42176 0 100000 -306.42176 -306.42176 -0.00026266996 0.00307569 -0.0033927869 -0.000470913 -306.42176 0 100100 -306.42176 -306.42176 -3.2883945e-06 2.3554559e-05 -2.9996228e-05 -3.4235144e-06 -306.42176 0 100200 -306.42176 -306.42176 -2.529072e-07 -8.1921274e-08 -4.2311295e-07 -2.5368736e-07 -306.42176 0 100287 -306.42176 -306.42176 -9.3899918e-10 -9.0733392e-10 -1.5061806e-09 -4.0348302e-10 -306.42176 0 Loop time of 0.786742 on 1 procs for 713 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 = -306.4217117 -306.421757241 -306.421757241 Force two-norm initial, final = 0.0945129 2.88076e-12 Force max component initial, final = 0.0694719 1.78059e-12 Final line search alpha, max atom move = 1 1.78059e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69959 | 0.69959 | 0.69959 | 0.0 | 88.92 Neigh | 0.0058086 | 0.0058086 | 0.0058086 | 0.0 | 0.74 Comm | 0.018935 | 0.018935 | 0.018935 | 0.0 | 2.41 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.09 Other | | 0.06153 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 100287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100287 -306.42569 -306.42569 -40.301205 -60.173965 -7.6396101 -53.09004 -306.42569 0 100300 -306.42573 -306.42573 7.5831208 1.2891872 4.988515 16.47166 -306.42573 0 100400 -306.42574 -306.42574 0.073946771 0.049335349 0.0070263819 0.16547858 -306.42574 0 100500 -306.42574 -306.42574 -0.0015328409 0.011702033 0.010173278 -0.026473833 -306.42574 0 100600 -306.42574 -306.42574 0.00024941978 0.00022087474 0.00034562069 0.0001817639 -306.42574 0 100700 -306.42574 -306.42574 -6.2598694e-08 -6.3930212e-08 -5.0293442e-08 -7.3572427e-08 -306.42574 0 100800 -306.42574 -306.42574 -1.669931e-08 -7.8242869e-08 -2.8190768e-09 3.0964015e-08 -306.42574 0 100895 -306.42574 -306.42574 -3.1080234e-09 -6.2084292e-09 -2.8820157e-09 -2.3362527e-10 -306.42574 0 Loop time of 0.616219 on 1 procs for 608 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 = -306.425691124 -306.425739885 -306.425739885 Force two-norm initial, final = 0.0974207 1.68025e-11 Force max component initial, final = 0.0711401 7.33984e-12 Final line search alpha, max atom move = 1 7.33984e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53784 | 0.53784 | 0.53784 | 0.0 | 87.28 Neigh | 0.0090935 | 0.0090935 | 0.0090935 | 0.0 | 1.48 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 2.65 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.10 Other | | 0.05223 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100895 -306.42983 -306.42983 -41.416104 -61.338416 -7.9600311 -54.949864 -306.42983 0 100900 -306.42986 -306.42986 -14.574897 14.736635 -57.063599 -1.3977281 -306.42986 0 101000 -306.42988 -306.42988 0.074735809 0.28897965 0.3908179 -0.45559012 -306.42988 0 101100 -306.42988 -306.42988 0.21010202 0.22974605 0.13760191 0.26295811 -306.42988 0 101200 -306.42988 -306.42988 0.023896544 -0.043056013 0.013624808 0.10112084 -306.42988 0 101300 -306.42988 -306.42988 -0.00074079404 -0.00085337625 -0.00062497384 -0.00074403202 -306.42988 0 101400 -306.42988 -306.42988 -1.1997632e-06 -1.1760782e-06 -1.5495689e-06 -8.7364248e-07 -306.42988 0 101500 -306.42988 -306.42988 -7.3526156e-08 -8.8026902e-08 -9.1986716e-08 -4.0564851e-08 -306.42988 0 101523 -306.42988 -306.42988 5.0771635e-09 5.4925739e-09 2.9861962e-09 6.7527205e-09 -306.42988 0 Loop time of 0.60589 on 1 procs for 628 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.429828576 -306.429880415 -306.429880415 Force two-norm initial, final = 0.100007 1.18202e-11 Force max component initial, final = 0.0725122 7.98274e-12 Final line search alpha, max atom move = 1 7.98274e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52978 | 0.52978 | 0.52978 | 0.0 | 87.44 Neigh | 0.0057874 | 0.0057874 | 0.0057874 | 0.0 | 0.96 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 2.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.05306 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101523 -306.43411 -306.43411 -42.39235 -62.240891 -8.270549 -56.665609 -306.43411 0 101600 -306.43417 -306.43417 0.17287572 -0.73998762 1.1500364 0.10857838 -306.43417 0 101700 -306.43417 -306.43417 -0.13579087 -0.14787111 -0.12037772 -0.13912379 -306.43417 0 101800 -306.43417 -306.43417 -0.0064785465 -0.0051929618 -0.0056932448 -0.008549433 -306.43417 0 101900 -306.43417 -306.43417 -1.0650265e-07 1.0814944e-07 -3.0579626e-07 -1.2186114e-07 -306.43417 0 102000 -306.43417 -306.43417 -1.5665762e-07 -2.2445657e-07 -1.0287757e-07 -1.4263871e-07 -306.43417 0 102100 -306.43417 -306.43417 -5.7925211e-09 -4.9517327e-09 -8.5808298e-09 -3.8450007e-09 -306.43417 0 102131 -306.43417 -306.43417 -1.0833192e-08 -1.1245922e-08 -1.3985321e-08 -7.2683323e-09 -306.43417 0 Loop time of 1.11143 on 1 procs for 608 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 = -306.434114935 -306.434169659 -306.434169659 Force two-norm initial, final = 0.102251 2.36226e-11 Force max component initial, final = 0.0735743 1.653e-11 Final line search alpha, max atom move = 1 1.653e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99562 | 0.99562 | 0.99562 | 0.0 | 89.58 Neigh | 0.003957 | 0.003957 | 0.003957 | 0.0 | 0.36 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 1.36 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.05 Other | | 0.09603 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 11 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 : 102131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102131 -306.43854 -306.43854 -43.223537 -62.875263 -8.5707662 -58.224581 -306.43854 0 102200 -306.4386 -306.4386 0.047344743 -1.8142422 -1.0847758 3.0410522 -306.4386 0 102300 -306.4386 -306.4386 -0.42665752 -0.81049519 -0.52858912 0.059111742 -306.4386 0 102400 -306.4386 -306.4386 -0.32980916 -0.27885186 -0.25852937 -0.45204625 -306.4386 0 102500 -306.4386 -306.4386 -0.15790754 -0.21083128 -0.097280038 -0.16561131 -306.4386 0 102600 -306.4386 -306.4386 -0.073095001 -0.066100679 -0.012671742 -0.14051258 -306.4386 0 102700 -306.4386 -306.4386 0.00083546366 0.0058560298 0.00035836664 -0.0037080055 -306.4386 0 102730 -306.4386 -306.4386 4.502704e-06 -0.00015013265 0.0008943276 -0.00073068683 -306.4386 0 Loop time of 0.712487 on 1 procs for 599 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 = -306.438540049 -306.438597419 -306.438597419 Force two-norm initial, final = 0.104138 3.33179e-06 Force max component initial, final = 0.0743193 1.05698e-06 Final line search alpha, max atom move = 1 1.05698e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60394 | 0.60394 | 0.60394 | 0.0 | 84.77 Neigh | 0.014102 | 0.014102 | 0.014102 | 0.0 | 1.98 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 4.38 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.08 Other | | 0.06257 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 102730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102730 -306.44309 -306.44309 -43.902824 -63.235886 -8.8590342 -59.613553 -306.44309 0 102800 -306.44315 -306.44315 0.57167783 3.3947469 -2.617216 0.93750262 -306.44315 0 102900 -306.44315 -306.44315 0.014819396 0.029507029 0.0025942877 0.012356872 -306.44315 0 103000 -306.44315 -306.44315 0.00016182406 0.0035354179 -0.0020927717 -0.00095717411 -306.44315 0 103078 -306.44315 -306.44315 9.3662522e-05 1.4641992e-05 0.00022418017 4.2165399e-05 -306.44315 0 Loop time of 0.312738 on 1 procs for 348 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 = -306.443092659 -306.44315239 -306.44315239 Force two-norm initial, final = 0.105655 7.21237e-07 Force max component initial, final = 0.0747405 2.64934e-07 Final line search alpha, max atom move = 1 2.64934e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27488 | 0.27488 | 0.27488 | 0.0 | 87.89 Neigh | 0.0050795 | 0.0050795 | 0.0050795 | 0.0 | 1.62 Comm | 0.0079737 | 0.0079737 | 0.0079737 | 0.0 | 2.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.10 Other | | 0.02443 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 103078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103078 -306.44776 -306.44776 -44.421835 -63.313974 -9.1366026 -60.814929 -306.44776 0 103100 -306.44781 -306.44781 11.766151 8.115591 10.589693 16.59317 -306.44781 0 103200 -306.44782 -306.44782 0.50591605 0.66846874 0.32631596 0.52296346 -306.44782 0 103300 -306.44782 -306.44782 0.13145079 0.18139084 0.16834401 0.044617533 -306.44782 0 103400 -306.44782 -306.44782 0.11471662 0.17362257 0.11056926 0.059958044 -306.44782 0 103500 -306.44782 -306.44782 0.0005273237 -0.012885521 0.0030363645 0.011431127 -306.44782 0 103600 -306.44782 -306.44782 -4.3671667e-05 1.6041346e-05 0.00021283391 -0.00035989025 -306.44782 0 103633 -306.44782 -306.44782 -0.00012036307 -0.00016516234 -0.00028510828 8.9181406e-05 -306.44782 0 Loop time of 0.597255 on 1 procs for 555 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 = -306.44776032 -306.447822077 -306.447822077 Force two-norm initial, final = 0.10678 4.07399e-07 Force max component initial, final = 0.0748277 3.36915e-07 Final line search alpha, max atom move = 1 3.36915e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53378 | 0.53378 | 0.53378 | 0.0 | 89.37 Neigh | 0.0074549 | 0.0074549 | 0.0074549 | 0.0 | 1.25 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 2.27 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.04184 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 103633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103633 -306.45253 -306.45253 -44.773976 -63.10489 -9.400932 -61.816106 -306.45253 0 103700 -306.45259 -306.45259 -3.3394283 -2.9283715 -3.5615449 -3.5283686 -306.45259 0 103800 -306.45259 -306.45259 0.014684018 0.020930947 -0.048683396 0.071804502 -306.45259 0 103900 -306.45259 -306.45259 -0.00018706816 -0.00018851916 -0.00019004945 -0.00018263589 -306.45259 0 104000 -306.45259 -306.45259 2.4517588e-06 3.681445e-06 1.6139171e-06 2.0599142e-06 -306.45259 0 104100 -306.45259 -306.45259 7.3368421e-09 1.9343905e-09 -9.8285965e-09 2.9904732e-08 -306.45259 0 104200 -306.45259 -306.45259 -4.1423139e-09 -6.0745751e-09 -3.367386e-09 -2.9849808e-09 -306.45259 0 104266 -306.45259 -306.45259 1.2844681e-08 2.1335504e-08 1.0401163e-08 6.7973759e-09 -306.45259 0 Loop time of 0.551664 on 1 procs for 633 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.452529311 -306.452592712 -306.452592712 Force two-norm initial, final = 0.1075 3.02496e-11 Force max component initial, final = 0.0745754 2.52134e-11 Final line search alpha, max atom move = 1 2.52134e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4842 | 0.4842 | 0.4842 | 0.0 | 87.77 Neigh | 0.0045216 | 0.0045216 | 0.0045216 | 0.0 | 0.82 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 2.76 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.11 Other | | 0.04703 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104266 -306.45738 -306.45738 -44.951675 -62.603791 -9.6502207 -62.601012 -306.45738 0 104300 -306.45744 -306.45744 1.1180334 4.7885284 -3.3234427 1.8890145 -306.45744 0 104400 -306.45745 -306.45745 -0.56776442 -1.2899282 -0.92732837 0.51396333 -306.45745 0 104500 -306.45745 -306.45745 -0.058438463 -0.023320153 -0.060869641 -0.091125596 -306.45745 0 104600 -306.45745 -306.45745 -0.16192966 -0.12263347 -0.17456261 -0.1885929 -306.45745 0 104699 -306.45745 -306.45745 0.0010768524 0.0030621455 0.0045621706 -0.004393759 -306.45745 0 Loop time of 0.398295 on 1 procs for 433 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.457384564 -306.457449188 -306.457449188 Force two-norm initial, final = 0.1078 1.38873e-05 Force max component initial, final = 0.0739781 5.39041e-06 Final line search alpha, max atom move = 1 5.39041e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34252 | 0.34252 | 0.34252 | 0.0 | 86.00 Neigh | 0.010361 | 0.010361 | 0.010361 | 0.0 | 2.60 Comm | 0.011203 | 0.011203 | 0.011203 | 0.0 | 2.81 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.03373 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 104699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104699 -306.46231 -306.46231 -44.947222 -61.804516 -9.8794895 -63.157662 -306.46231 0 104700 -306.46231 -306.46231 9.417983 -1.5866411 34.100355 -4.259765 -306.46231 0 104800 -306.46237 -306.46237 1.1546636 1.0047539 2.8943809 -0.43514397 -306.46237 0 104900 -306.46237 -306.46237 0.35995533 0.74537491 -0.32788231 0.6623734 -306.46237 0 105000 -306.46237 -306.46237 0.21831078 0.24605429 0.2172543 0.19162375 -306.46237 0 105100 -306.46238 -306.46238 0.052769461 0.056179557 0.049332575 0.052796252 -306.46238 0 105200 -306.46238 -306.46238 8.7115185e-05 8.8315355e-05 8.205406e-05 9.097614e-05 -306.46238 0 105300 -306.46238 -306.46238 1.8654044e-06 1.9773895e-06 1.9070916e-06 1.7117322e-06 -306.46238 0 105400 -306.46238 -306.46238 -1.3710812e-08 -1.6319995e-08 -9.8479228e-09 -1.4964517e-08 -306.46238 0 105500 -306.46238 -306.46238 -2.2830998e-09 -1.7205236e-09 -1.7834416e-09 -3.3453342e-09 -306.46238 0 105507 -306.46238 -306.46238 2.8136358e-09 3.9546014e-09 6.163851e-09 -1.677545e-09 -306.46238 0 Loop time of 1.11371 on 1 procs for 808 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 = -306.462309562 -306.462375006 -306.462375006 Force two-norm initial, final = 0.107666 1.05257e-11 Force max component initial, final = 0.0746274 7.28236e-12 Final line search alpha, max atom move = 1 7.28236e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96706 | 0.96706 | 0.96706 | 0.0 | 86.83 Neigh | 0.010215 | 0.010215 | 0.010215 | 0.0 | 0.92 Comm | 0.0325 | 0.0325 | 0.0325 | 0.0 | 2.92 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.103 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 105507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105507 -306.46729 -306.46729 -44.758087 -60.713686 -10.101135 -63.45944 -306.46729 0 105600 -306.46735 -306.46735 -0.71816386 -1.0831732 0.68409415 -1.7554126 -306.46735 0 105700 -306.46735 -306.46735 -0.37405884 -0.31158755 0.026508846 -0.83709781 -306.46735 0 105800 -306.46735 -306.46735 -0.069716467 -0.088411965 -0.043685437 -0.077051997 -306.46735 0 105900 -306.46735 -306.46735 0.065950882 0.06044826 0.063793377 0.073611009 -306.46735 0 106000 -306.46735 -306.46735 -1.240986e-05 -2.6118536e-05 -2.7913351e-05 1.6802307e-05 -306.46735 0 106072 -306.46735 -306.46735 -5.0033701e-05 -4.1089832e-05 -4.2346228e-05 -6.6665044e-05 -306.46735 0 Loop time of 0.599368 on 1 procs for 565 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 = -306.467286589 -306.467352235 -306.467352235 Force two-norm initial, final = 0.107081 1.07404e-07 Force max component initial, final = 0.0749787 7.8766e-08 Final line search alpha, max atom move = 1 7.8766e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48548 | 0.48548 | 0.48548 | 0.0 | 81.00 Neigh | 0.030411 | 0.030411 | 0.030411 | 0.0 | 5.07 Comm | 0.013326 | 0.013326 | 0.013326 | 0.0 | 2.22 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.08 Other | | 0.06956 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 106072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106072 -306.4723 -306.4723 -44.374378 -59.32104 -10.299431 -63.502665 -306.4723 0 106100 -306.47235 -306.47235 -3.8141866 -1.4257192 -2.5663978 -7.4504429 -306.47235 0 106200 -306.47236 -306.47236 0.079273299 0.11179756 0.11550644 0.010515897 -306.47236 0 106300 -306.47236 -306.47236 0.00074326208 0.0009245358 0.00067167892 0.00063357153 -306.47236 0 106329 -306.47236 -306.47236 0.00020901191 0.0001941204 0.00020137574 0.00023153959 -306.47236 0 Loop time of 0.269097 on 1 procs for 257 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 = -306.472296107 -306.472361491 -306.472361491 Force two-norm initial, final = 0.106036 4.92803e-07 Force max component initial, final = 0.0750246 2.7355e-07 Final line search alpha, max atom move = 1 2.7355e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23293 | 0.23293 | 0.23293 | 0.0 | 86.56 Neigh | 0.010175 | 0.010175 | 0.010175 | 0.0 | 3.78 Comm | 0.0065904 | 0.0065904 | 0.0065904 | 0.0 | 2.45 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.11 Other | | 0.01906 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 106329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106329 -306.47732 -306.47732 -43.791815 -57.629757 -10.476953 -63.268736 -306.47732 0 106400 -306.47738 -306.47738 -0.057921234 0.19430822 0.22279902 -0.59087094 -306.47738 0 106500 -306.47738 -306.47738 0.28251304 0.35261867 0.2797231 0.21519735 -306.47738 0 106600 -306.47738 -306.47738 1.8009826e-07 -0.00035902221 -0.00024478952 0.00060435202 -306.47738 0 106700 -306.47738 -306.47738 -8.853192e-06 -7.4508604e-06 -1.1192031e-05 -7.916685e-06 -306.47738 0 106800 -306.47738 -306.47738 -3.3436953e-09 -7.037194e-09 -1.8281098e-08 1.5287206e-08 -306.47738 0 106819 -306.47738 -306.47738 2.8838044e-08 -3.020096e-08 1.6158986e-07 -4.4874773e-08 -306.47738 0 Loop time of 0.485397 on 1 procs for 490 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 = -306.477317357 -306.477381937 -306.477381937 Force two-norm initial, final = 0.104519 2.06402e-10 Force max component initial, final = 0.074743 1.90873e-10 Final line search alpha, max atom move = 1 1.90873e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41177 | 0.41177 | 0.41177 | 0.0 | 84.83 Neigh | 0.02214 | 0.02214 | 0.02214 | 0.0 | 4.56 Comm | 0.012276 | 0.012276 | 0.012276 | 0.0 | 2.53 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.09 Other | | 0.03866 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 106819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106819 -306.48233 -306.48233 -43.006684 -55.642586 -10.632485 -62.74498 -306.48233 0 106900 -306.48239 -306.48239 0.55582926 0.75120749 -0.39137336 1.3076537 -306.48239 0 107000 -306.48239 -306.48239 -0.0069906645 -0.0025504797 -0.005273079 -0.013148435 -306.48239 0 107100 -306.48239 -306.48239 -2.3507043e-05 -1.8141144e-05 -1.8859052e-05 -3.3520934e-05 -306.48239 0 107200 -306.48239 -306.48239 1.7562933e-06 1.7615366e-06 1.8339337e-06 1.6734096e-06 -306.48239 0 107300 -306.48239 -306.48239 2.8978081e-08 3.6709229e-08 2.657532e-08 2.3649694e-08 -306.48239 0 107352 -306.48239 -306.48239 1.8640547e-08 1.2605827e-08 -3.131379e-09 4.6447194e-08 -306.48239 0 Loop time of 0.838585 on 1 procs for 533 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 = -306.482328092 -306.482391311 -306.482391311 Force two-norm initial, final = 0.102523 6.04174e-11 Force max component initial, final = 0.0741192 5.48671e-11 Final line search alpha, max atom move = 1 5.48671e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74772 | 0.74772 | 0.74772 | 0.0 | 89.16 Neigh | 0.0087609 | 0.0087609 | 0.0087609 | 0.0 | 1.04 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 1.77 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.06 Other | | 0.06665 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 107352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107352 -306.4873 -306.4873 -42.014844 -53.363013 -10.763309 -61.918211 -306.4873 0 107400 -306.48736 -306.48736 3.30848 12.455808 -5.0222725 2.491904 -306.48736 0 107500 -306.48737 -306.48737 0.011416549 0.046915416 -0.0060297705 -0.0066359982 -306.48737 0 107600 -306.48737 -306.48737 2.6244848e-06 3.1598601e-05 -1.7443671e-05 -6.2814753e-06 -306.48737 0 107700 -306.48737 -306.48737 1.4355013e-08 7.1747144e-08 1.1869129e-07 -1.4737339e-07 -306.48737 0 107800 -306.48737 -306.48737 -1.5674025e-08 -1.5304922e-08 -1.4928405e-08 -1.6788749e-08 -306.48737 0 107868 -306.48737 -306.48737 3.0560966e-09 6.3514786e-09 1.8903429e-09 9.2646842e-10 -306.48737 0 Loop time of 0.941854 on 1 procs for 516 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 = -306.487304671 -306.487365976 -306.487365976 Force two-norm initial, final = 0.10004 1.05718e-11 Force max component initial, final = 0.0731377 7.50218e-12 Final line search alpha, max atom move = 1 7.50218e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82421 | 0.82421 | 0.82421 | 0.0 | 87.51 Neigh | 0.013512 | 0.013512 | 0.013512 | 0.0 | 1.43 Comm | 0.061222 | 0.061222 | 0.061222 | 0.0 | 6.50 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.06 Other | | 0.04227 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 107868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107868 -306.49222 -306.49222 -40.814264 -50.797583 -10.867443 -60.777765 -306.49222 0 107900 -306.49227 -306.49227 -6.9204071 -5.4406672 -10.330441 -4.9901135 -306.49227 0 108000 -306.49228 -306.49228 0.015832881 0.0053234136 0.0246201 0.017555128 -306.49228 0 108097 -306.49228 -306.49228 0.0043002205 0.0066920633 0.0026647605 0.0035438376 -306.49228 0 Loop time of 0.22567 on 1 procs for 229 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 = -306.492222158 -306.492281008 -306.492281008 Force two-norm initial, final = 0.0970693 1.05562e-05 Force max component initial, final = 0.0717859 7.90393e-06 Final line search alpha, max atom move = 1 7.90393e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19015 | 0.19015 | 0.19015 | 0.0 | 84.26 Neigh | 0.011792 | 0.011792 | 0.011792 | 0.0 | 5.23 Comm | 0.0061815 | 0.0061815 | 0.0061815 | 0.0 | 2.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.10 Other | | 0.0173 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 108097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108097 -306.49705 -306.49705 -39.399994 -47.948627 -10.940016 -59.311338 -306.49705 0 108100 -306.49706 -306.49706 33.153487 40.125658 10.848539 48.486264 -306.49706 0 108200 -306.49711 -306.49711 0.44699723 0.92528445 -0.31469477 0.73040202 -306.49711 0 108300 -306.49711 -306.49711 0.012581248 -0.0015477857 0.019658476 0.019633052 -306.49711 0 108400 -306.49711 -306.49711 0.026801289 0.023821724 0.034543759 0.022038385 -306.49711 0 108500 -306.49711 -306.49711 -7.726812e-05 -0.00011874528 -7.3237392e-06 -0.00010573534 -306.49711 0 108600 -306.49711 -306.49711 -4.6841825e-06 -4.3581504e-06 -5.2824959e-06 -4.4119013e-06 -306.49711 0 108700 -306.49711 -306.49711 6.5950089e-08 5.8509607e-08 7.0986166e-08 6.8354494e-08 -306.49711 0 108796 -306.49711 -306.49711 3.394702e-09 6.4947113e-09 1.7083362e-09 1.9810584e-09 -306.49711 0 Loop time of 0.589712 on 1 procs for 699 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.497054438 -306.497110306 -306.497110306 Force two-norm initial, final = 0.0936022 1.22662e-11 Force max component initial, final = 0.0700494 7.67034e-12 Final line search alpha, max atom move = 1 7.67034e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51483 | 0.51483 | 0.51483 | 0.0 | 87.30 Neigh | 0.0081477 | 0.0081477 | 0.0081477 | 0.0 | 1.38 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 2.78 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.04965 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 108796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108796 -306.50177 -306.50177 -37.785964 -44.848462 -10.986685 -57.522745 -306.50177 0 108800 -306.50179 -306.50179 -62.024577 -48.338706 -111.44941 -26.285614 -306.50179 0 108900 -306.50183 -306.50183 0.3037841 0.32165387 0.2341909 0.35550752 -306.50183 0 109000 -306.50183 -306.50183 0.40458625 0.54771057 0.47239368 0.19365452 -306.50183 0 109100 -306.50183 -306.50183 0.17822466 0.20175416 0.040653276 0.29226654 -306.50183 0 109200 -306.50183 -306.50183 0.00069956588 -0.00043655499 -0.0019688128 0.0045040655 -306.50183 0 109263 -306.50183 -306.50183 0.00010793884 -0.0011555924 -0.00029818242 0.0017775914 -306.50183 0 Loop time of 0.533412 on 1 procs for 467 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 = -306.501774311 -306.501826739 -306.501826739 Force two-norm initial, final = 0.0896717 3.36235e-06 Force max component initial, final = 0.0679328 2.0993e-06 Final line search alpha, max atom move = 1 2.0993e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48157 | 0.48157 | 0.48157 | 0.0 | 90.28 Neigh | 0.0046461 | 0.0046461 | 0.0046461 | 0.0 | 0.87 Comm | 0.011952 | 0.011952 | 0.011952 | 0.0 | 2.24 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.08 Other | | 0.03471 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 109263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109263 -306.50635 -306.50635 -35.962546 -41.494066 -10.997726 -55.395846 -306.50635 0 109300 -306.5064 -306.5064 -2.1812251 -1.5161191 -2.9650533 -2.062503 -306.5064 0 109400 -306.5064 -306.5064 -0.0019647585 -0.007699179 -0.0024020131 0.0042069165 -306.5064 0 109500 -306.5064 -306.5064 -0.00026991982 -0.0042586002 0.0024475694 0.0010012714 -306.5064 0 109600 -306.5064 -306.5064 -2.4142377e-05 -7.7723505e-05 0.00038556364 -0.00038026727 -306.5064 0 109700 -306.5064 -306.5064 9.398521e-08 1.2533187e-07 2.1421692e-07 -5.7593158e-08 -306.5064 0 109778 -306.5064 -306.5064 3.3041157e-09 1.1786215e-08 -1.9160274e-08 1.7286406e-08 -306.5064 0 Loop time of 0.492143 on 1 procs for 515 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 = -306.506353764 -306.506402322 -306.506402322 Force two-norm initial, final = 0.0852624 3.37429e-11 Force max component initial, final = 0.0654171 2.26243e-11 Final line search alpha, max atom move = 1 2.26243e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43885 | 0.43885 | 0.43885 | 0.0 | 89.17 Neigh | 0.0036397 | 0.0036397 | 0.0036397 | 0.0 | 0.74 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 2.46 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.03702 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 109778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109778 -306.51076 -306.51076 -33.940171 -37.908921 -10.972855 -52.938738 -306.51076 0 109800 -306.5108 -306.5108 6.8112972 7.9764075 5.0956886 7.3617956 -306.5108 0 109900 -306.51081 -306.51081 0.10045967 -0.058575489 0.073261408 0.28669308 -306.51081 0 110000 -306.51081 -306.51081 -0.0022919725 0.027836592 -0.024755925 -0.0099565839 -306.51081 0 110100 -306.51081 -306.51081 -0.0051098949 -0.0081960001 -0.0026966208 -0.0044370639 -306.51081 0 110200 -306.51081 -306.51081 -1.4471906e-06 7.1043459e-06 -1.5094895e-06 -9.9364284e-06 -306.51081 0 110298 -306.51081 -306.51081 -1.102989e-08 1.0150662e-08 -2.9270009e-08 -1.3970325e-08 -306.51081 0 Loop time of 0.435721 on 1 procs for 520 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 = -306.510764101 -306.510808417 -306.510808417 Force two-norm initial, final = 0.0804039 7.87207e-11 Force max component initial, final = 0.0625119 3.45601e-11 Final line search alpha, max atom move = 1 3.45601e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38369 | 0.38369 | 0.38369 | 0.0 | 88.06 Neigh | 0.0029082 | 0.0029082 | 0.0029082 | 0.0 | 0.67 Comm | 0.011871 | 0.011871 | 0.011871 | 0.0 | 2.72 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.11 Other | | 0.03668 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110298 -306.51498 -306.51498 -31.727185 -34.121823 -10.911137 -50.148594 -306.51498 0 110300 -306.51498 -306.51498 -4.1815089 -3.7130019 -13.149927 4.3184026 -306.51498 0 110400 -306.51502 -306.51502 -0.87891166 -0.9367928 -0.91319567 -0.7867465 -306.51502 0 110500 -306.51502 -306.51502 -0.012263396 -0.11679385 -0.045980388 0.12598405 -306.51502 0 110600 -306.51502 -306.51502 -0.0064071711 -0.052372428 -0.037169169 0.070320084 -306.51502 0 110700 -306.51502 -306.51502 0.016930336 0.020032186 0.024138081 0.0066207404 -306.51502 0 110800 -306.51502 -306.51502 -4.8545384e-06 8.9700656e-05 2.3378115e-05 -0.00012764239 -306.51502 0 110900 -306.51502 -306.51502 -0.00089348948 -0.0011629958 -0.0009140394 -0.00060343328 -306.51502 0 111000 -306.51502 -306.51502 -5.9596207e-06 -1.3383602e-05 -5.3377394e-06 8.4247882e-07 -306.51502 0 111100 -306.51502 -306.51502 7.9841874e-09 2.0383571e-08 3.6420468e-08 -3.2851476e-08 -306.51502 0 111194 -306.51502 -306.51502 -2.2575156e-09 -4.8495426e-09 -3.6863939e-09 1.7633895e-09 -306.51502 0 Loop time of 0.787787 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.514976163 -306.515015963 -306.515015963 Force two-norm initial, final = 0.0751199 9.11798e-12 Force max component initial, final = 0.0592141 5.72603e-12 Final line search alpha, max atom move = 1 5.72603e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68981 | 0.68981 | 0.68981 | 0.0 | 87.56 Neigh | 0.0064013 | 0.0064013 | 0.0064013 | 0.0 | 0.81 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 2.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.11 Other | | 0.06839 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 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 : 111194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111194 -306.51896 -306.51896 -29.336061 -30.163104 -10.810915 -47.034163 -306.51896 0 111200 -306.51898 -306.51898 -13.816959 -13.038344 -17.947438 -10.465094 -306.51898 0 111300 -306.51899 -306.51899 0.79167479 0.96752247 0.50727259 0.9002293 -306.51899 0 111400 -306.519 -306.519 0.46250114 0.64316972 0.50431449 0.2400192 -306.519 0 111500 -306.519 -306.519 0.59702953 0.49825341 0.74765338 0.54518181 -306.519 0 111600 -306.519 -306.519 -0.074453921 -0.20498912 -0.058705865 0.040333217 -306.519 0 111700 -306.519 -306.519 -0.04473208 -0.055044081 -0.060517305 -0.018634854 -306.519 0 111749 -306.519 -306.519 0.000157731 -0.012472338 -0.0046219478 0.017567479 -306.519 0 Loop time of 0.497936 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.518960623 -306.518995717 -306.518995717 Force two-norm initial, final = 0.069447 2.64091e-05 Force max component initial, final = 0.0555339 2.07424e-05 Final line search alpha, max atom move = 1 2.07424e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43028 | 0.43028 | 0.43028 | 0.0 | 86.41 Neigh | 0.010464 | 0.010464 | 0.010464 | 0.0 | 2.10 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.10 Other | | 0.04261 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 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 : 111749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111749 -306.52269 -306.52269 -26.783057 -26.083866 -10.675942 -43.589363 -306.52269 0 111800 -306.52272 -306.52272 -9.6049022 -7.8717778 -10.64188 -10.301049 -306.52272 0 111900 -306.52272 -306.52272 -0.54858466 -0.24284352 -1.0455446 -0.35736582 -306.52272 0 112000 -306.52272 -306.52272 -0.49935712 -0.64325488 -0.63946876 -0.21534773 -306.52272 0 112100 -306.52272 -306.52272 -0.33296893 -0.54329379 -0.14617188 -0.30944113 -306.52272 0 112200 -306.52272 -306.52272 0.012877505 -0.010636602 0.014383331 0.034885787 -306.52272 0 112300 -306.52272 -306.52272 0.00079385362 -0.010193343 0.010450024 0.0021248799 -306.52272 0 112400 -306.52272 -306.52272 0.0017505369 0.001424995 0.002188439 0.0016381768 -306.52272 0 112500 -306.52272 -306.52272 2.1678681e-06 2.2480025e-06 3.0044235e-06 1.2511783e-06 -306.52272 0 112525 -306.52272 -306.52272 -1.6569854e-08 -7.6722619e-07 -3.5349094e-08 7.5286573e-07 -306.52272 0 Loop time of 0.874282 on 1 procs for 776 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 = -306.522688232 -306.522718513 -306.522718513 Force two-norm initial, final = 0.0634237 1.95373e-09 Force max component initial, final = 0.0514641 9.05804e-10 Final line search alpha, max atom move = 1 9.05804e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77671 | 0.77671 | 0.77671 | 0.0 | 88.84 Neigh | 0.0050094 | 0.0050094 | 0.0050094 | 0.0 | 0.57 Comm | 0.019559 | 0.019559 | 0.019559 | 0.0 | 2.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.09 Other | | 0.0721 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112525 -306.52613 -306.52613 -24.089297 -21.893586 -10.491783 -39.882523 -306.52613 0 112600 -306.52616 -306.52616 -0.18390247 -0.05892568 -0.086049438 -0.40673229 -306.52616 0 112700 -306.52616 -306.52616 -0.15172329 -0.16791744 -0.15552076 -0.13173168 -306.52616 0 112800 -306.52616 -306.52616 -0.0091720402 -0.03917406 0.023449872 -0.011791933 -306.52616 0 112900 -306.52616 -306.52616 -0.00028674766 -0.0039181239 0.0039452341 -0.00088735317 -306.52616 0 113000 -306.52616 -306.52616 6.3546688e-07 3.8692216e-06 -6.6345809e-06 4.67176e-06 -306.52616 0 113039 -306.52616 -306.52616 -6.883468e-08 -7.9429651e-08 -7.415292e-08 -5.2921467e-08 -306.52616 0 Loop time of 0.463172 on 1 procs for 514 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 = -306.526129983 -306.526155516 -306.526155516 Force two-norm initial, final = 0.0571335 1.44556e-10 Force max component initial, final = 0.0470856 9.37723e-11 Final line search alpha, max atom move = 1 9.37723e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39321 | 0.39321 | 0.39321 | 0.0 | 84.89 Neigh | 0.0047114 | 0.0047114 | 0.0047114 | 0.0 | 1.02 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 2.58 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.10 Other | | 0.05275 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 113039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113039 -306.52926 -306.52926 -21.281236 -17.686672 -10.273157 -35.883878 -306.52926 0 113100 -306.52928 -306.52928 0.17237794 -0.018873011 0.14161978 0.39438706 -306.52928 0 113200 -306.52928 -306.52928 0.11376192 0.64671926 -0.15616148 -0.14927201 -306.52928 0 113300 -306.52928 -306.52928 0.0073036795 0.013351956 0.0070649735 0.0014941088 -306.52928 0 113400 -306.52928 -306.52928 2.7096778e-06 3.4824723e-06 -1.2883776e-08 4.6594449e-06 -306.52928 0 113404 -306.52928 -306.52928 -4.6288597e-05 -4.1214676e-05 -4.9623583e-05 -4.8027531e-05 -306.52928 0 Loop time of 0.673508 on 1 procs for 365 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 = -306.52925756 -306.529278461 -306.529278461 Force two-norm initial, final = 0.0506276 1.36474e-07 Force max component initial, final = 0.0423632 5.85809e-08 Final line search alpha, max atom move = 1 5.85809e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54537 | 0.54537 | 0.54537 | 0.0 | 80.97 Neigh | 0.02092 | 0.02092 | 0.02092 | 0.0 | 3.11 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.19 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.0079787 | 0.0079787 | 0.0079787 | 0.0 | 1.18 Other | | 0.07768 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 113404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113404 -306.53204 -306.53204 -18.391577 -13.519016 -10.016825 -31.63889 -306.53204 0 113500 -306.53206 -306.53206 -0.72143434 -0.90889299 -0.7731219 -0.48228814 -306.53206 0 113600 -306.53206 -306.53206 0.15869746 0.23985208 -0.15250208 0.38874239 -306.53206 0 113700 -306.53206 -306.53206 0.062893926 -0.027470784 0.078946226 0.13720634 -306.53206 0 113776 -306.53206 -306.53206 8.6729771e-05 -5.4592706e-05 0.0004808742 -0.00016609218 -306.53206 0 Loop time of 0.421781 on 1 procs for 372 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 = -306.532043355 -306.53205988 -306.53205988 Force two-norm initial, final = 0.0440083 6.11587e-06 Force max component initial, final = 0.0373504 1.27073e-06 Final line search alpha, max atom move = 1 1.27073e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38341 | 0.38341 | 0.38341 | 0.0 | 90.90 Neigh | 0.0035958 | 0.0035958 | 0.0035958 | 0.0 | 0.85 Comm | 0.0085609 | 0.0085609 | 0.0085609 | 0.0 | 2.03 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.08 Other | | 0.02583 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 113776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113776 -306.53446 -306.53446 -15.460087 -9.4723614 -9.7249646 -27.182936 -306.53446 0 113800 -306.53447 -306.53447 -0.14346817 1.5041731 -0.091470139 -1.8431075 -306.53447 0 113900 -306.53447 -306.53447 0.011231605 -0.0088589899 0.082968842 -0.040415036 -306.53447 0 114000 -306.53447 -306.53447 0.03502472 0.24284477 -0.072285589 -0.065485021 -306.53447 0 114100 -306.53447 -306.53447 0.014114067 0.051926552 -0.0232948 0.01371045 -306.53447 0 114200 -306.53447 -306.53447 -0.0097577078 -0.04440706 -0.025145575 0.040279512 -306.53447 0 114300 -306.53447 -306.53447 0.00060467127 -0.0012302614 -0.00025002999 0.0032943052 -306.53447 0 114400 -306.53447 -306.53447 0.00031510125 0.00052563748 0.00072871092 -0.00030904466 -306.53447 0 114500 -306.53447 -306.53447 4.5410319e-06 4.5010923e-06 4.8311913e-06 4.290812e-06 -306.53447 0 114600 -306.53447 -306.53447 1.1620819e-07 1.4818555e-07 1.6636054e-07 3.4078493e-08 -306.53447 0 114672 -306.53447 -306.53447 -1.513305e-09 1.3470897e-09 -1.433628e-09 -4.4533768e-09 -306.53447 0 Loop time of 0.837237 on 1 procs for 896 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.53446075 -306.534473265 -306.534473265 Force two-norm initial, final = 0.0373935 6.22796e-12 Force max component initial, final = 0.0320891 5.2572e-12 Final line search alpha, max atom move = 1 5.2572e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74435 | 0.74435 | 0.74435 | 0.0 | 88.91 Neigh | 0.0045934 | 0.0045934 | 0.0045934 | 0.0 | 0.55 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 2.53 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.06605 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 114672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114672 -306.53648 -306.53648 -12.533408 -5.6419537 -9.402891 -22.555378 -306.53648 0 114700 -306.53649 -306.53649 0.26030374 0.061908715 0.1728269 0.5461756 -306.53649 0 114800 -306.53649 -306.53649 0.020134418 0.0031652204 0.013941771 0.043296264 -306.53649 0 114900 -306.53649 -306.53649 0.022430243 -0.045158771 0.045741358 0.06670814 -306.53649 0 115000 -306.53649 -306.53649 0.009669925 0.0048301822 0.023441869 0.00073772363 -306.53649 0 115100 -306.53649 -306.53649 0.0013332623 0.0014061618 0.0012378148 0.0013558102 -306.53649 0 115200 -306.53649 -306.53649 4.8801209e-08 8.5234102e-08 7.6343017e-08 -1.5173493e-08 -306.53649 0 115300 -306.53649 -306.53649 -3.5605806e-09 -1.606252e-09 -1.6121774e-08 7.0462842e-09 -306.53649 0 115400 -306.53649 -306.53649 1.2758043e-08 1.4091467e-08 1.6859466e-08 7.3231963e-09 -306.53649 0 115500 -306.53649 -306.53649 2.3996787e-09 3.3450392e-09 -1.0786956e-09 4.9326924e-09 -306.53649 0 115576 -306.53649 -306.53649 -4.597e-10 -1.5247388e-11 5.2497179e-10 -1.8888244e-09 -306.53649 0 Loop time of 0.745381 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.536484192 -306.536493185 -306.536493185 Force two-norm initial, final = 0.030933 2.53634e-12 Force max component initial, final = 0.0266257 2.2297e-12 Final line search alpha, max atom move = 1 2.2297e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65521 | 0.65521 | 0.65521 | 0.0 | 87.90 Neigh | 0.0057409 | 0.0057409 | 0.0057409 | 0.0 | 0.77 Comm | 0.020634 | 0.020634 | 0.020634 | 0.0 | 2.77 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.11 Other | | 0.06281 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 115576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115576 -306.53809 -306.53809 -9.6402857 -2.1078123 -9.0507171 -17.762328 -306.53809 0 115600 -306.53809 -306.53809 0.12124373 -1.6185525 0.87864908 1.1036346 -306.53809 0 115700 -306.5381 -306.5381 -0.2028837 -0.57242046 -0.38373247 0.34750183 -306.5381 0 115800 -306.5381 -306.5381 -0.12673652 -0.37876416 -0.28184373 0.28039833 -306.5381 0 115900 -306.5381 -306.5381 -0.0486957 0.018338879 -0.16802345 0.0035974682 -306.5381 0 116000 -306.5381 -306.5381 -0.0033084539 -0.0034459037 -0.0057569658 -0.00072249238 -306.5381 0 116031 -306.5381 -306.5381 0.00053810401 0.00058933014 0.00098629351 3.8688384e-05 -306.5381 0 Loop time of 0.387989 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 = -306.538089342 -306.538095373 -306.538095373 Force two-norm initial, final = 0.024775 1.58631e-06 Force max component initial, final = 0.0209672 1.16424e-06 Final line search alpha, max atom move = 1 1.16424e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34047 | 0.34047 | 0.34047 | 0.0 | 87.75 Neigh | 0.0031493 | 0.0031493 | 0.0031493 | 0.0 | 0.81 Comm | 0.010616 | 0.010616 | 0.010616 | 0.0 | 2.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.11 Other | | 0.03326 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 116031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116031 -306.53925 -306.53925 -6.8136088 1.0386636 -8.6703618 -12.809128 -306.53925 0 116100 -306.53926 -306.53926 -0.65027818 -0.43690097 -0.3612635 -1.1526701 -306.53926 0 116200 -306.53926 -306.53926 -0.436066 -0.25027652 -0.21592753 -0.84199396 -306.53926 0 116300 -306.53926 -306.53926 -0.37807796 -0.76295679 -0.34448787 -0.026789221 -306.53926 0 116400 -306.53926 -306.53926 -0.0015913572 -0.055515466 0.027034111 0.023707284 -306.53926 0 116500 -306.53926 -306.53926 0.00063520375 0.0003302959 0.000866375 0.00070894034 -306.53926 0 116600 -306.53926 -306.53926 -0.0002422117 -0.00030353016 -0.00026248997 -0.00016061496 -306.53926 0 116700 -306.53926 -306.53926 8.8167084e-06 1.5042017e-05 1.1329698e-05 7.8409626e-08 -306.53926 0 116800 -306.53926 -306.53926 4.8987224e-07 2.2597299e-06 1.3749722e-06 -2.1650854e-06 -306.53926 0 116886 -306.53926 -306.53926 1.4525793e-09 5.1587208e-09 -1.7944478e-09 9.9346485e-10 -306.53926 0 Loop time of 0.831923 on 1 procs for 855 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 = -306.539253152 -306.539256872 -306.539256872 Force two-norm initial, final = 0.0191816 7.09737e-12 Force max component initial, final = 0.0151201 6.08929e-12 Final line search alpha, max atom move = 1 6.08929e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73373 | 0.73373 | 0.73373 | 0.0 | 88.20 Neigh | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.17 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 2.42 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.10 Other | | 0.07565 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 116886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116886 -306.53995 -306.53995 -4.0988581 3.6867244 -8.2579179 -7.7253808 -306.53995 0 116900 -306.53996 -306.53996 -1.4882206 -1.3971422 -1.5205007 -1.547019 -306.53996 0 117000 -306.53996 -306.53996 -0.15973404 -0.19281047 -0.48256361 0.19617195 -306.53996 0 117100 -306.53996 -306.53996 -0.13660369 -0.13300936 0.028860519 -0.30566221 -306.53996 0 117200 -306.53996 -306.53996 -0.04931022 0.15276346 -0.16266259 -0.13803153 -306.53996 0 117270 -306.53996 -306.53996 -0.021797807 -0.007263999 -0.024317335 -0.033812088 -306.53996 0 Loop time of 0.310076 on 1 procs for 384 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 = -306.539953866 -306.539956003 -306.539956003 Force two-norm initial, final = 0.014694 5.00421e-05 Force max component initial, final = 0.00974765 3.99119e-05 Final line search alpha, max atom move = 1 3.99119e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27443 | 0.27443 | 0.27443 | 0.0 | 88.51 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.23 Comm | 0.0084655 | 0.0084655 | 0.0084655 | 0.0 | 2.73 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.11 Other | | 0.02605 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 117270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117270 -306.54017 -306.54017 -1.4342192 5.9760376 -7.7647702 -2.513925 -306.54017 0 117300 -306.54017 -306.54017 1.3575344 2.1275677 0.4530323 1.4920032 -306.54017 0 117400 -306.54017 -306.54017 -0.061061239 0.084462541 -0.24133568 -0.026310579 -306.54017 0 117500 -306.54017 -306.54017 0.025025159 0.045753367 -0.17040633 0.19972844 -306.54017 0 117600 -306.54017 -306.54017 0.077014563 0.069082121 0.068226037 0.09373553 -306.54017 0 117700 -306.54017 -306.54017 -2.3368278e-05 3.2268016e-05 0.00035588197 -0.00045825482 -306.54017 0 117800 -306.54017 -306.54017 0.0014624668 0.0012616212 0.0010356551 0.0020901242 -306.54017 0 117900 -306.54017 -306.54017 2.7641257e-06 -0.00024115853 -1.5479347e-05 0.00026493025 -306.54017 0 117964 -306.54017 -306.54017 1.8948457e-08 -2.4278227e-06 1.0256784e-05 -7.7721157e-06 -306.54017 0 Loop time of 0.66892 on 1 procs for 694 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 = -306.540171018 -306.540172377 -306.540172377 Force two-norm initial, final = 0.0124232 2.15995e-08 Force max component initial, final = 0.00916548 1.21071e-08 Final line search alpha, max atom move = 1 1.21071e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59928 | 0.59928 | 0.59928 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016565 | 0.016565 | 0.016565 | 0.0 | 2.48 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.11 Other | | 0.05224 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:09 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 0 0) to (4.92941 2.846 134.777) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.57254 5.69199 6.97124 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -305.96126 -305.96126 2611.5955 265.13849 265.13849 7304.5096 -305.96126 0 100 -306.65714 -306.65714 -15.712863 -62.748355 -63.236662 78.846429 -306.65714 0 200 -306.67767 -306.67767 -29.973784 -15.124515 -31.566044 -43.230792 -306.67767 0 300 -306.68152 -306.68152 -7.9573177 -3.6638164 -11.508708 -8.6994286 -306.68152 0 400 -306.68239 -306.68239 84.250315 124.75493 95.53582 32.460197 -306.68239 0 500 -306.68287 -306.68287 0.7690486 3.1844638 -1.0645992 0.18728116 -306.68287 0 600 -306.68295 -306.68295 -1.085702 -1.0986328 -1.0927661 -1.0657072 -306.68295 0 700 -306.68295 -306.68295 0.0026958115 -0.19410603 0.21316189 -0.010968426 -306.68295 0 800 -306.68295 -306.68295 0.0080872498 0.013767211 -0.00057883174 0.01107337 -306.68295 0 900 -306.68295 -306.68295 -0.49394588 -0.59375316 -0.41540945 -0.47267503 -306.68295 0 1000 -306.68296 -306.68296 8.9141712 8.6075773 3.4554792 14.679457 -306.68296 0 1100 -306.68408 -306.68408 -214.00164 -180.98829 -157.76181 -303.25481 -306.68408 0 1200 -306.68473 -306.68473 33.194546 18.21611 46.314023 35.053504 -306.68473 0 1300 -306.68579 -306.68579 -35.768783 54.282965 -119.02058 -42.568729 -306.68579 0 1400 -306.87973 -306.87973 3.5917101 154.29352 -201.08496 57.566567 -306.87973 0 1500 -306.89734 -306.89734 155.01953 204.03859 13.477408 247.54258 -306.89734 0 1600 -306.90871 -306.90871 -31.085868 -4.4379635 -52.793375 -36.026265 -306.90871 0 1700 -306.90889 -306.90889 0.89665985 -5.5204922 5.0891195 3.1213522 -306.90889 0 1800 -306.90901 -306.90901 -5.9297081 -3.287389 -2.8296938 -11.672041 -306.90901 0 1900 -306.90908 -306.90908 2.756117 3.5351479 4.5128541 0.22034907 -306.90908 0 2000 -306.90911 -306.90911 1.0347544 0.88468348 1.1078445 1.1117352 -306.90911 0 2100 -306.90911 -306.90911 0.32426212 -0.1794232 0.96921339 0.18299616 -306.90911 0 2200 -306.90911 -306.90911 0.064893662 0.1368624 0.0843383 -0.026519712 -306.90911 0 2300 -306.90912 -306.90912 -0.0011744527 -0.080453443 -0.097537172 0.17446726 -306.90912 0 2400 -306.90912 -306.90912 0.0021832322 0.0022149053 0.010800049 -0.0064652573 -306.90912 0 2500 -306.90912 -306.90912 -0.005417201 -0.0085470182 0.012017769 -0.019722354 -306.90912 0 2600 -306.90912 -306.90912 -0.0023608187 0.00055614304 -0.0048312593 -0.0028073397 -306.90912 0 2607 -306.90912 -306.90912 0.013930462 0.015585741 0.013447313 0.012758332 -306.90912 0 Loop time of 2.93761 on 1 procs for 2607 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 = -305.961264808 -306.909120884 -306.909120884 Force two-norm initial, final = 9.4919 2.94945e-05 Force max component initial, final = 8.62038 1.83869e-05 Final line search alpha, max atom move = 1 1.83869e-05 Iterations, force evaluations = 2607 5212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1948 | 2.1948 | 2.1948 | 0.0 | 74.71 Neigh | 0.3715 | 0.3715 | 0.3715 | 0.0 | 12.65 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 3.69 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2623 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15511 ave 15511 max 15511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15511 Ave neighs/atom = 133.716 Neighbor list builds = 822 Dangerous builds = 514 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2607 -306.78503 -306.78503 -5.8330198 -418.34986 174.6205 226.2303 -306.78503 0 2700 -306.78612 -306.78612 -3.3309521 0.72097919 -7.5430418 -3.1707937 -306.78612 0 2800 -306.78617 -306.78617 -0.65563082 0.27629911 -1.6827061 -0.56048547 -306.78617 0 2900 -306.78618 -306.78618 -4.4251879 -7.0692953 -4.5068849 -1.6993836 -306.78618 0 3000 -306.78619 -306.78619 -0.26948356 0.36029838 -1.5028447 0.33409562 -306.78619 0 3100 -306.78619 -306.78619 2.8371855 3.387429 5.0348752 0.089252388 -306.78619 0 3200 -306.78619 -306.78619 0.26005543 0.54241552 0.31670868 -0.078957913 -306.78619 0 3300 -306.78619 -306.78619 0.76812479 1.412731 0.84767582 0.043967585 -306.78619 0 3400 -306.78619 -306.78619 0.26425938 0.25967866 0.24309022 0.29000926 -306.78619 0 3500 -306.78619 -306.78619 0.0041838548 -0.027369143 0.016132763 0.023787944 -306.78619 0 3600 -306.78619 -306.78619 0.0031242123 0.024975055 -0.028256605 0.012654187 -306.78619 0 3655 -306.78619 -306.78619 -0.0030444044 0.019448157 -0.0016201879 -0.026961182 -306.78619 0 Loop time of 1.05723 on 1 procs for 1048 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 = -306.785025777 -306.786190093 -306.786190093 Force two-norm initial, final = 0.599762 4.82474e-05 Force max component initial, final = 0.493767 3.18088e-05 Final line search alpha, max atom move = 1 3.18088e-05 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90897 | 0.90897 | 0.90897 | 0.0 | 85.98 Neigh | 0.026949 | 0.026949 | 0.026949 | 0.0 | 2.55 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 2.77 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09181 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 3655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3655 -306.40881 -306.40881 1243.5123 1036.0596 328.96985 2365.5076 -306.40881 0 3700 -306.46886 -306.46886 -75.022108 -157.16378 -96.636672 28.734123 -306.46886 0 3800 -306.47559 -306.47559 45.91712 130.6524 -29.264422 36.363381 -306.47559 0 3900 -306.47569 -306.47569 -4.3593065 -10.516135 0.31686976 -2.878654 -306.47569 0 4000 -306.47569 -306.47569 4.0769445 3.8977571 5.0444568 3.2886195 -306.47569 0 4100 -306.47569 -306.47569 0.79495673 0.91651908 0.6867831 0.78156799 -306.47569 0 4200 -306.47569 -306.47569 0.15812527 0.015300261 0.31189935 0.14717621 -306.47569 0 4300 -306.4757 -306.4757 0.094845739 0.043055019 0.11677061 0.12471159 -306.4757 0 4400 -306.4757 -306.4757 -0.060557196 0.19695911 0.25021136 -0.62884206 -306.4757 0 4500 -306.4757 -306.4757 0.00148628 0.021386575 -1.0347982e-05 -0.016917387 -306.4757 0 4600 -306.4757 -306.4757 0.00010369267 8.5260329e-05 -0.00081140973 0.0010372274 -306.4757 0 4700 -306.4757 -306.4757 0.00032197697 0.00044277225 -7.0581353e-05 0.00059374 -306.4757 0 4800 -306.4757 -306.4757 4.8096794e-08 1.195787e-07 2.1864561e-08 2.8471249e-09 -306.4757 0 4805 -306.4757 -306.4757 1.3201697e-07 -1.9123644e-06 9.0909764e-07 1.3993177e-06 -306.4757 0 Loop time of 1.38586 on 1 procs for 1150 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 = -306.408807327 -306.475695106 -306.475695106 Force two-norm initial, final = 3.16378 3.01251e-09 Force max component initial, final = 2.79205 2.26005e-09 Final line search alpha, max atom move = 1 2.26005e-09 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 85.70 Neigh | 0.04665 | 0.04665 | 0.04665 | 0.0 | 3.37 Comm | 0.033807 | 0.033807 | 0.033807 | 0.0 | 2.44 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.08 Other | | 0.1164 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4805 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4805 -306.4756 -306.4756 -11.725586 -25.771783 -2.3938728 -7.0111037 -306.4756 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 4805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4805 -306.4756 -306.4756 -11.725586 -25.771783 -2.3938728 -7.0111037 -306.4756 0 4900 -306.4756 -306.4756 0.28134364 -0.047556455 0.57334608 0.3182413 -306.4756 0 5000 -306.4756 -306.4756 0.13516562 0.36052305 -0.061713989 0.10668779 -306.4756 0 5100 -306.4756 -306.4756 0.020326927 0.0031321218 0.036511714 0.021336944 -306.4756 0 5200 -306.4756 -306.4756 0.004798775 0.0042591068 0.0052124103 0.004924808 -306.4756 0 5222 -306.4756 -306.4756 0.0044761287 0.0044928943 0.0047752946 0.004160197 -306.4756 0 Loop time of 0.452964 on 1 procs for 417 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 = -306.4755951 -306.475599899 -306.475599899 Force two-norm initial, final = 0.0324822 9.85412e-06 Force max component initial, final = 0.0304841 5.64825e-06 Final line search alpha, max atom move = 1 5.64825e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40572 | 0.40572 | 0.40572 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010733 | 0.010733 | 0.010733 | 0.0 | 2.37 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.10 Other | | 0.03599 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5222 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5222 -306.47555 -306.47555 -12.26977 -26.432552 -2.4837024 -7.8930561 -306.47555 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 5222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5222 -306.47555 -306.47555 -12.26977 -26.432552 -2.4837024 -7.8930561 -306.47555 0 5300 -306.47556 -306.47556 0.62826935 1.0630953 0.35819238 0.46352042 -306.47556 0 5400 -306.47556 -306.47556 -0.056692275 -0.055802569 -0.1446174 0.030343149 -306.47556 0 5500 -306.47556 -306.47556 0.13204304 0.14388927 0.1424199 0.10981996 -306.47556 0 5560 -306.47556 -306.47556 0.014302475 0.016209422 0.017248001 0.0094500012 -306.47556 0 Loop time of 0.448879 on 1 procs for 338 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 = -306.475554853 -306.475560057 -306.475560057 Force two-norm initial, final = 0.0335478 3.09378e-05 Force max component initial, final = 0.031265 2.04006e-05 Final line search alpha, max atom move = 1 2.04006e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39887 | 0.39887 | 0.39887 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086284 | 0.0086284 | 0.0086284 | 0.0 | 1.92 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.08 Other | | 0.04095 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5560 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5560 -306.47557 -306.47557 -12.795479 -27.055598 -2.5655437 -8.7652956 -306.47557 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5560 -306.47557 -306.47557 -12.795479 -27.055598 -2.5655437 -8.7652956 -306.47557 0 5600 -306.47558 -306.47558 0.018835614 -0.045001547 0.23628426 -0.13477587 -306.47558 0 5700 -306.47558 -306.47558 0.013268653 0.10054368 -0.062540008 0.0018022813 -306.47558 0 5759 -306.47558 -306.47558 -0.00022614067 -0.00017453783 -0.00047682631 -2.705785e-05 -306.47558 0 Loop time of 0.184755 on 1 procs for 199 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475569805 -306.475575442 -306.475575442 Force two-norm initial, final = 0.034585 4.76622e-06 Force max component initial, final = 0.0320013 9.18205e-07 Final line search alpha, max atom move = 1 9.18205e-07 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16324 | 0.16324 | 0.16324 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049174 | 0.0049174 | 0.0049174 | 0.0 | 2.66 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.12 Other | | 0.01633 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5759 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5759 -306.47556 -306.47556 6.4900386 13.60154 1.3161288 4.5524471 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 5759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5759 -306.47556 -306.47556 6.4900386 13.60154 1.3161288 4.5524471 -306.47556 0 5800 -306.47556 -306.47556 0.076745147 0.014848567 -0.060350993 0.27573787 -306.47556 0 5900 -306.47556 -306.47556 -0.39071924 -0.53003072 -0.23680977 -0.40531723 -306.47556 0 6000 -306.47556 -306.47556 -0.029571449 -0.08698921 0.0032227927 -0.0049479302 -306.47556 0 6100 -306.47556 -306.47556 -0.0032166681 -0.0035158914 -9.5103189e-05 -0.0060390095 -306.47556 0 6200 -306.47556 -306.47556 1.3792703e-06 -1.8650567e-05 -2.1917697e-05 4.4706075e-05 -306.47556 0 6300 -306.47556 -306.47556 -1.5685301e-07 -1.920979e-07 -1.4625636e-07 -1.3220476e-07 -306.47556 0 6400 -306.47556 -306.47556 -7.6296638e-09 -1.5873696e-08 -5.4589641e-10 -6.4693992e-09 -306.47556 0 6458 -306.47556 -306.47556 7.7095577e-10 3.2368879e-09 1.5296504e-09 -2.4536709e-09 -306.47556 0 Loop time of 0.828134 on 1 procs for 699 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 = -306.475559415 -306.475560855 -306.475560855 Force two-norm initial, final = 0.0174454 5.22021e-12 Force max component initial, final = 0.0160875 3.82848e-12 Final line search alpha, max atom move = 1 3.82848e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72582 | 0.72582 | 0.72582 | 0.0 | 87.65 Neigh | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.13 Comm | 0.018396 | 0.018396 | 0.018396 | 0.0 | 2.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.08199 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6458 -306.47556 -306.47556 6.3573532 13.447228 1.2925517 4.3322798 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 6458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6458 -306.47556 -306.47556 6.3573532 13.447228 1.2925517 4.3322798 -306.47556 0 6500 -306.47556 -306.47556 -0.47408852 -0.40834416 -0.54469471 -0.4692267 -306.47556 0 6600 -306.47556 -306.47556 0.014460233 0.0048587725 0.013206831 0.025315096 -306.47556 0 6700 -306.47556 -306.47556 0.0020245469 0.0032196618 0.00084279821 0.0020111806 -306.47556 0 6800 -306.47556 -306.47556 1.2778519e-05 3.1041432e-05 2.3636247e-05 -1.6342121e-05 -306.47556 0 6900 -306.47556 -306.47556 5.146523e-09 2.8181999e-09 -5.6430173e-09 1.8264386e-08 -306.47556 0 7000 -306.47556 -306.47556 -1.9920465e-08 2.4533589e-09 -1.0862238e-08 -5.1352517e-08 -306.47556 0 7094 -306.47556 -306.47556 1.6759821e-09 1.7502814e-09 4.0638473e-09 -7.8618244e-10 -306.47556 0 Loop time of 0.583368 on 1 procs for 636 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 = -306.475558673 -306.475560057 -306.475560057 Force two-norm initial, final = 0.0171838 5.8062e-12 Force max component initial, final = 0.0159052 4.80675e-12 Final line search alpha, max atom move = 1 4.80675e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5176 | 0.5176 | 0.5176 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 2.62 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.10 Other | | 0.04976 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7094 -306.47557 -306.47557 6.2227675 13.288838 1.268472 4.1109928 -306.47557 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 7094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7094 -306.47557 -306.47557 6.2227675 13.288838 1.268472 4.1109928 -306.47557 0 7100 -306.47557 -306.47557 -0.25322161 -0.52207065 -0.30399355 0.066399387 -306.47557 0 7200 -306.47557 -306.47557 0.0079991114 0.14683439 0.027439667 -0.15027672 -306.47557 0 7231 -306.47557 -306.47557 0.0010634454 0.0010154736 -0.0014186278 0.0035934906 -306.47557 0 Loop time of 0.133887 on 1 procs for 137 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 = -306.475571736 -306.475573067 -306.475573067 Force two-norm initial, final = 0.0169193 2.05576e-05 Force max component initial, final = 0.015718 4.77238e-06 Final line search alpha, max atom move = 1 4.77238e-06 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1178 | 0.1178 | 0.1178 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035834 | 0.0035834 | 0.0035834 | 0.0 | 2.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.10 Other | | 0.01234 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7231 -306.47556 -306.47556 -3.0889084 -6.6260692 -0.62954496 -2.011111 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 7231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7231 -306.47556 -306.47556 -3.0889084 -6.6260692 -0.62954496 -2.011111 -306.47556 0 7300 -306.47556 -306.47556 0.0049920895 -0.10959122 0.095163719 0.02940377 -306.47556 0 7400 -306.47556 -306.47556 0.00017053742 0.00026787075 0.0025720564 -0.0023283149 -306.47556 0 7500 -306.47556 -306.47556 4.1941143e-06 -1.4828846e-05 2.7150255e-05 2.6093366e-07 -306.47556 0 7600 -306.47556 -306.47556 -3.2948355e-06 -3.1363743e-06 -3.6758867e-06 -3.0722455e-06 -306.47556 0 7700 -306.47556 -306.47556 -1.2086551e-08 -1.0718379e-08 -5.1553178e-09 -2.0385955e-08 -306.47556 0 7724 -306.47556 -306.47556 7.7741652e-10 2.0982329e-10 -2.5453698e-09 4.6677961e-09 -306.47556 0 Loop time of 0.474426 on 1 procs for 493 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475564506 -306.475564835 -306.475564835 Force two-norm initial, final = 0.00842236 6.82359e-12 Force max component initial, final = 0.00783739 5.5211e-12 Final line search alpha, max atom move = 1 5.5211e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4188 | 0.4188 | 0.4188 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 2.70 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.10 Other | | 0.04226 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7724 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7724 -306.47556 -306.47556 -3.1237604 -6.6672161 -0.63408978 -2.0699754 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 7724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7724 -306.47556 -306.47556 -3.1237604 -6.6672161 -0.63408978 -2.0699754 -306.47556 0 7800 -306.47556 -306.47556 -0.03021278 -0.037053975 0.050991017 -0.10457538 -306.47556 0 7900 -306.47556 -306.47556 -9.4519025e-05 -0.00010554838 -9.4846131e-05 -8.3162561e-05 -306.47556 0 7964 -306.47556 -306.47556 4.2441315e-07 4.5659594e-05 -8.0682789e-06 -3.6318076e-05 -306.47556 0 Loop time of 0.238994 on 1 procs for 240 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475559722 -306.475560057 -306.475560057 Force two-norm initial, final = 0.00849058 7.01872e-08 Force max component initial, final = 0.00788601 5.40065e-08 Final line search alpha, max atom move = 1 5.40065e-08 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2104 | 0.2104 | 0.2104 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064156 | 0.0064156 | 0.0064156 | 0.0 | 2.68 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.11 Other | | 0.02186 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7964 -306.47556 -306.47556 -3.1573123 -6.7067952 -0.64005606 -2.1250856 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 7964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7964 -306.47556 -306.47556 -3.1573123 -6.7067952 -0.64005606 -2.1250856 -306.47556 0 8000 -306.47556 -306.47556 -0.030088804 -0.20388898 -0.076803094 0.19042566 -306.47556 0 8100 -306.47556 -306.47556 -0.0036581128 0.013296673 -0.0097597963 -0.014511215 -306.47556 0 8200 -306.47556 -306.47556 0.0009107991 0.00082263257 0.0010835478 0.00082621689 -306.47556 0 8300 -306.47556 -306.47556 -1.8147369e-07 3.5224894e-06 -7.7663077e-06 3.6993971e-06 -306.47556 0 8400 -306.47556 -306.47556 -1.9147289e-07 4.1139729e-07 -5.0302015e-07 -4.827958e-07 -306.47556 0 8500 -306.47556 -306.47556 4.9087624e-08 -2.458506e-07 4.1425445e-07 -2.114097e-08 -306.47556 0 8600 -306.47556 -306.47556 -1.2444014e-08 -1.0010436e-08 -1.279056e-08 -1.4531045e-08 -306.47556 0 8644 -306.47556 -306.47556 -1.4849681e-10 5.4043832e-09 -1.6908778e-09 -4.1589959e-09 -306.47556 0 Loop time of 0.643192 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558389 -306.475558731 -306.475558731 Force two-norm initial, final = 0.0085565 9.50451e-12 Force max component initial, final = 0.00793278 6.39231e-12 Final line search alpha, max atom move = 1 6.39231e-12 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56762 | 0.56762 | 0.56762 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017505 | 0.017505 | 0.017505 | 0.0 | 2.72 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.11 Other | | 0.05724 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8644 -306.47556 -306.47556 -3.1906826 -6.7460149 -0.64600672 -2.1800262 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 8644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8644 -306.47556 -306.47556 -3.1906826 -6.7460149 -0.64600672 -2.1800262 -306.47556 0 8700 -306.47556 -306.47556 -0.019009827 0.01288518 -0.063643364 -0.0062712962 -306.47556 0 8800 -306.47556 -306.47556 0.019579864 0.022672676 0.022478821 0.013588096 -306.47556 0 8817 -306.47556 -306.47556 -0.00021213236 0.0066790597 -0.0046180643 -0.0026973925 -306.47556 0 Loop time of 0.173933 on 1 procs for 173 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 = -306.475560506 -306.475560855 -306.475560855 Force two-norm initial, final = 0.00862222 1.03162e-05 Force max component initial, final = 0.00797913 7.89995e-06 Final line search alpha, max atom move = 1 7.89995e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15325 | 0.15325 | 0.15325 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046759 | 0.0046759 | 0.0046759 | 0.0 | 2.69 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.10 Other | | 0.01578 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8817 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8817 -306.47556 -306.47556 1.6004595 3.3838327 0.31994881 1.0975969 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8817 -306.47556 -306.47556 1.6004595 3.3838327 0.31994881 1.0975969 -306.47556 0 8900 -306.47556 -306.47556 0.038841734 0.041032097 0.036426387 0.039066718 -306.47556 0 9000 -306.47556 -306.47556 0.00013757181 0.00013430359 0.00016258423 0.0001158276 -306.47556 0 9100 -306.47556 -306.47556 6.0132296e-08 4.5862669e-08 3.9712179e-08 9.4822041e-08 -306.47556 0 9200 -306.47556 -306.47556 -1.8767927e-09 -2.4644262e-09 -7.3681844e-09 4.2022324e-09 -306.47556 0 9300 -306.47556 -306.47556 -5.0268611e-09 -1.0319332e-08 -1.7794605e-08 1.3033354e-08 -306.47556 0 9341 -306.47556 -306.47556 5.1803722e-09 3.5669693e-09 -5.744298e-09 1.7718445e-08 -306.47556 0 Loop time of 0.48306 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475559274 -306.475559362 -306.475559362 Force two-norm initial, final = 0.00432585 2.28223e-11 Force max component initial, final = 0.00400235 2.09572e-11 Final line search alpha, max atom move = 1 2.09572e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42687 | 0.42687 | 0.42687 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013124 | 0.013124 | 0.013124 | 0.0 | 2.72 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.10 Other | | 0.04247 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9341 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9341 -306.47556 -306.47556 1.5923588 3.3674416 0.32307429 1.0865604 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 9341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9341 -306.47556 -306.47556 1.5923588 3.3674416 0.32307429 1.0865604 -306.47556 0 9400 -306.47556 -306.47556 -0.013279047 -0.027299538 0.014651916 -0.027189519 -306.47556 0 9500 -306.47556 -306.47556 -0.00020222367 0.0016236579 -0.0037878816 0.0015575527 -306.47556 0 9600 -306.47556 -306.47556 0.00011374874 0.00010340268 0.00012438655 0.00011345698 -306.47556 0 9696 -306.47556 -306.47556 1.0048081e-07 2.2694941e-08 1.0774484e-07 1.7100265e-07 -306.47556 0 Loop time of 0.334152 on 1 procs for 355 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -306.475558644 -306.475558731 -306.475558731 Force two-norm initial, final = 0.00430357 5.11665e-10 Force max component initial, final = 0.00398297 2.0226e-10 Final line search alpha, max atom move = 0.5 1.0113e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29496 | 0.29496 | 0.29496 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090089 | 0.0090089 | 0.0090089 | 0.0 | 2.70 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.10 Other | | 0.02978 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9696 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9696 -306.47556 -306.47556 1.5839993 3.3576438 0.32157719 1.072777 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 9696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9696 -306.47556 -306.47556 1.5839993 3.3576438 0.32157719 1.072777 -306.47556 0 9700 -306.47556 -306.47556 -0.3586187 2.5001052 -2.2548563 -1.3211051 -306.47556 0 9796 -306.47556 -306.47556 0.0074643424 0.0063583177 0.0099154165 0.0061192931 -306.47556 0 Loop time of 0.085778 on 1 procs for 100 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 = -306.475558877 -306.475558963 -306.475558963 Force two-norm initial, final = 0.00428712 1.91337e-05 Force max component initial, final = 0.00397139 1.17279e-05 Final line search alpha, max atom move = 1 1.17279e-05 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076108 | 0.076108 | 0.076108 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 2.64 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.10 Other | | 0.007305 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9796 -306.47556 -306.47556 -0.78319759 -1.6714101 -0.15048366 -0.52769905 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 9796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9796 -306.47556 -306.47556 -0.78319759 -1.6714101 -0.15048366 -0.52769905 -306.47556 0 9800 -306.47556 -306.47556 -0.2301523 0.69398362 -1.043502 -0.34093851 -306.47556 0 9900 -306.47556 -306.47556 -0.00036370611 -0.00052342399 -0.00022069575 -0.00034699859 -306.47556 0 10000 -306.47556 -306.47556 -1.5541067e-05 -4.3601115e-05 1.0582156e-05 -1.360424e-05 -306.47556 0 10100 -306.47556 -306.47556 -8.3074553e-08 -9.7072897e-07 4.5828163e-07 2.6322369e-07 -306.47556 0 10200 -306.47556 -306.47556 -6.4271449e-09 -2.7136261e-09 8.394069e-09 -2.4961878e-08 -306.47556 0 10247 -306.47556 -306.47556 1.1761244e-08 1.1483247e-08 1.5410489e-08 8.3899977e-09 -306.47556 0 Loop time of 0.440803 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558718 -306.475558739 -306.475558739 Force two-norm initial, final = 0.00213114 2.6618e-11 Force max component initial, final = 0.00197694 1.82274e-11 Final line search alpha, max atom move = 1 1.82274e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38835 | 0.38835 | 0.38835 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011782 | 0.011782 | 0.011782 | 0.0 | 2.67 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.12 Other | | 0.04004 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10247 -306.47556 -306.47556 -0.79275414 -1.6802245 -0.16077364 -0.53726424 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 10247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10247 -306.47556 -306.47556 -0.79275414 -1.6802245 -0.16077364 -0.53726424 -306.47556 0 10300 -306.47556 -306.47556 0.018249633 0.060489588 -0.04523618 0.039495492 -306.47556 0 10360 -306.47556 -306.47556 0.0017147311 0.0018580045 0.0015324588 0.0017537301 -306.47556 0 Loop time of 0.103771 on 1 procs for 113 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.47555871 -306.475558731 -306.475558731 Force two-norm initial, final = 0.00214546 4.4666e-06 Force max component initial, final = 0.00198736 2.19764e-06 Final line search alpha, max atom move = 1 2.19764e-06 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091888 | 0.091888 | 0.091888 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027895 | 0.0027895 | 0.0027895 | 0.0 | 2.69 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.10 Other | | 0.008977 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10360 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10360 -306.47556 -306.47556 -0.79313064 -1.6808191 -0.15961524 -0.53895757 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 10360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10360 -306.47556 -306.47556 -0.79313064 -1.6808191 -0.15961524 -0.53895757 -306.47556 0 10400 -306.47556 -306.47556 -0.0024597542 0.015215423 -0.020529972 -0.0020647137 -306.47556 0 10500 -306.47556 -306.47556 -0.00025235377 -0.00024604622 -0.00026279899 -0.0002482161 -306.47556 0 10600 -306.47556 -306.47556 -9.4017663e-07 -1.564587e-05 7.5080371e-06 5.3173033e-06 -306.47556 0 10689 -306.47556 -306.47556 1.3771766e-06 1.9989379e-06 1.1891665e-06 9.434254e-07 -306.47556 0 Loop time of 0.316488 on 1 procs for 329 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558917 -306.475558939 -306.475558939 Force two-norm initial, final = 0.00214687 2.97286e-09 Force max component initial, final = 0.00198806 2.36433e-09 Final line search alpha, max atom move = 1 2.36433e-09 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27943 | 0.27943 | 0.27943 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084565 | 0.0084565 | 0.0084565 | 0.0 | 2.67 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.10 Other | | 0.02821 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10689 -306.47556 -306.47556 0.39775779 0.84160278 0.080672236 0.27099837 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 10689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10689 -306.47556 -306.47556 0.39775779 0.84160278 0.080672236 0.27099837 -306.47556 0 10700 -306.47556 -306.47556 -0.17220558 -0.16970812 -0.17200341 -0.17490519 -306.47556 0 10800 -306.47556 -306.47556 -6.8631058e-05 0.0043184553 -0.0012357843 -0.0032885642 -306.47556 0 10900 -306.47556 -306.47556 7.5794643e-06 7.5733935e-06 7.7837208e-06 7.3812787e-06 -306.47556 0 11000 -306.47556 -306.47556 6.8950393e-08 1.9929988e-07 -2.1982722e-07 2.2737852e-07 -306.47556 0 11100 -306.47556 -306.47556 -1.6348007e-10 -1.2625881e-08 4.6321931e-08 -3.4186491e-08 -306.47556 0 11145 -306.47556 -306.47556 4.4468799e-10 -9.4664324e-09 -1.7586727e-09 1.2559169e-08 -306.47556 0 Loop time of 0.414717 on 1 procs for 456 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558803 -306.475558808 -306.475558808 Force two-norm initial, final = 0.00107534 1.99179e-11 Force max component initial, final = 0.000995439 1.48549e-11 Final line search alpha, max atom move = 1 1.48549e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.367 | 0.367 | 0.367 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010914 | 0.010914 | 0.010914 | 0.0 | 2.63 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.11 Other | | 0.03624 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11145 -306.47556 -306.47556 0.39723396 0.8409883 0.080577631 0.27013594 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 11145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11145 -306.47556 -306.47556 0.39723396 0.8409883 0.080577631 0.27013594 -306.47556 0 11200 -306.47556 -306.47556 -0.001316362 -0.00035580759 -0.0019520488 -0.0016412296 -306.47556 0 11300 -306.47556 -306.47556 4.6909441e-07 2.8639099e-05 -1.7249477e-05 -9.9823385e-06 -306.47556 0 11346 -306.47556 -306.47556 5.1455516e-06 2.6234574e-07 -1.5833986e-05 3.1008295e-05 -306.47556 0 Loop time of 0.177131 on 1 procs for 201 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558726 -306.475558731 -306.475558731 Force two-norm initial, final = 0.00107431 4.22819e-08 Force max component initial, final = 0.000994713 3.66763e-08 Final line search alpha, max atom move = 1 3.66763e-08 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15695 | 0.15695 | 0.15695 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047193 | 0.0047193 | 0.0047193 | 0.0 | 2.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.10 Other | | 0.01525 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -306.47556 -306.47556 0.39671638 0.84037531 0.08046839 0.26930546 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 11346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -306.47556 -306.47556 0.39671638 0.84037531 0.08046839 0.26930546 -306.47556 0 11400 -306.47556 -306.47556 0.0047159743 0.0046330746 0.0052857858 0.0042290626 -306.47556 0 11500 -306.47556 -306.47556 3.776523e-06 2.0616516e-05 -3.3081932e-06 -5.9787533e-06 -306.47556 0 11600 -306.47556 -306.47556 -8.9774895e-07 -4.7511105e-07 -1.0768036e-06 -1.1413322e-06 -306.47556 0 11658 -306.47556 -306.47556 4.9209764e-07 4.4932503e-08 1.4090421e-06 2.2318328e-08 -306.47556 0 Loop time of 0.288634 on 1 procs for 312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558703 -306.475558708 -306.475558708 Force two-norm initial, final = 0.00107329 1.67988e-09 Force max component initial, final = 0.000993989 1.6666e-09 Final line search alpha, max atom move = 1 1.6666e-09 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25526 | 0.25526 | 0.25526 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075874 | 0.0075874 | 0.0075874 | 0.0 | 2.63 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.11 Other | | 0.0254 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11658 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11658 -306.47556 -306.47556 0.39618898 0.83976176 0.080391967 0.26841321 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 11658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11658 -306.47556 -306.47556 0.39618898 0.83976176 0.080391967 0.26841321 -306.47556 0 11700 -306.47556 -306.47556 0.00019710934 -0.010320279 0.015020646 -0.0041090386 -306.47556 0 11800 -306.47556 -306.47556 0.00032062287 0.00029772239 0.00056246399 0.00010168221 -306.47556 0 Loop time of 0.135367 on 1 procs for 142 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558734 -306.475558739 -306.475558739 Force two-norm initial, final = 0.00107226 7.7436e-07 Force max component initial, final = 0.000993264 6.65279e-07 Final line search alpha, max atom move = 1 6.65279e-07 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11954 | 0.11954 | 0.11954 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003582 | 0.003582 | 0.003582 | 0.0 | 2.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.11 Other | | 0.01209 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11800 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11800 -306.47556 -306.47556 -0.19769007 -0.41951741 -0.039608441 -0.13394437 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 11800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11800 -306.47556 -306.47556 -0.19769007 -0.41951741 -0.039608441 -0.13394437 -306.47556 0 11900 -306.47556 -306.47556 -0.00097723765 -0.0013952282 -0.0008509005 -0.00068558427 -306.47556 0 12000 -306.47556 -306.47556 -1.8849078e-06 1.2783699e-06 -2.9316181e-06 -4.0014752e-06 -306.47556 0 12033 -306.47556 -306.47556 2.1175431e-08 -8.7376954e-09 4.0533646e-08 3.1730342e-08 -306.47556 0 Loop time of 0.25821 on 1 procs for 233 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 = -306.475558716 -306.475558717 -306.475558717 Force two-norm initial, final = 0.000535562 7.57545e-11 Force max component initial, final = 0.000496202 4.79429e-11 Final line search alpha, max atom move = 1 4.79429e-11 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22457 | 0.22457 | 0.22457 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065482 | 0.0065482 | 0.0065482 | 0.0 | 2.54 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.11 Other | | 0.02678 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12033 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12033 -306.47556 -306.47556 -0.19814139 -0.41996852 -0.040194335 -0.13426132 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 12033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12033 -306.47556 -306.47556 -0.19814139 -0.41996852 -0.040194335 -0.13426132 -306.47556 0 12100 -306.47556 -306.47556 6.2898595e-05 0.0001126077 0.00011007515 -3.3987063e-05 -306.47556 0 12200 -306.47556 -306.47556 2.4007972e-06 1.7711458e-05 -1.5320211e-06 -8.977045e-06 -306.47556 0 12300 -306.47556 -306.47556 2.4823845e-07 1.7584509e-07 3.3465112e-07 2.3421915e-07 -306.47556 0 12364 -306.47556 -306.47556 3.6750368e-08 -2.7931788e-08 1.1860649e-07 1.9576403e-08 -306.47556 0 Loop time of 0.307797 on 1 procs for 331 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558707 -306.475558708 -306.475558708 Force two-norm initial, final = 0.000536246 1.48901e-10 Force max component initial, final = 0.000496736 1.40287e-10 Final line search alpha, max atom move = 1 1.40287e-10 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27146 | 0.27146 | 0.27146 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082564 | 0.0082564 | 0.0082564 | 0.0 | 2.68 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.11 Other | | 0.02767 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12364 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12364 -306.47556 -306.47556 -0.19827204 -0.42012188 -0.040217671 -0.13447657 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 12364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12364 -306.47556 -306.47556 -0.19827204 -0.42012188 -0.040217671 -0.13447657 -306.47556 0 12400 -306.47556 -306.47556 -0.0092118875 -0.0099178914 -0.0081492969 -0.0095684743 -306.47556 0 12500 -306.47556 -306.47556 -0.00016124672 -0.0001353587 -0.00017461691 -0.00017376455 -306.47556 0 12600 -306.47556 -306.47556 -7.3594982e-08 -8.46222e-08 -6.0097242e-08 -7.6065502e-08 -306.47556 0 12700 -306.47556 -306.47556 9.2957149e-09 1.4377281e-08 1.3424752e-08 8.511174e-11 -306.47556 0 12710 -306.47556 -306.47556 1.0701544e-10 3.1675494e-09 -1.0257736e-08 7.4112332e-09 -306.47556 0 Loop time of 0.353711 on 1 procs for 346 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558712 -306.475558713 -306.475558713 Force two-norm initial, final = 0.000536503 1.55711e-11 Force max component initial, final = 0.000496917 1.21328e-11 Final line search alpha, max atom move = 1 1.21328e-11 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31132 | 0.31132 | 0.31132 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094333 | 0.0094333 | 0.0094333 | 0.0 | 2.67 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.11 Other | | 0.0325 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12710 -306.47556 -306.47556 0.099156922 0.21007735 0.02011497 0.067278449 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 12710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12710 -306.47556 -306.47556 0.099156922 0.21007735 0.02011497 0.067278449 -306.47556 0 12800 -306.47556 -306.47556 9.2767353e-05 -4.1399942e-05 8.2730419e-05 0.00023697158 -306.47556 0 12900 -306.47556 -306.47556 2.1363126e-06 7.1492098e-07 -1.4544196e-06 7.1484364e-06 -306.47556 0 13000 -306.47556 -306.47556 1.7047085e-07 2.470909e-07 1.0013196e-07 1.6418969e-07 -306.47556 0 13019 -306.47556 -306.47556 2.7193776e-08 6.1456787e-08 1.221629e-08 7.9082508e-09 -306.47556 0 Loop time of 0.393518 on 1 procs for 309 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 = -306.475558709 -306.475558709 -306.475558709 Force two-norm initial, final = 0.000268286 7.88388e-11 Force max component initial, final = 0.000248478 7.26906e-11 Final line search alpha, max atom move = 1 7.26906e-11 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35798 | 0.35798 | 0.35798 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007972 | 0.007972 | 0.007972 | 0.0 | 2.03 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.09 Other | | 0.02715 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13019 -306.47556 -306.47556 0.099124287 0.21003908 0.020109146 0.067224636 -306.47556 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 13019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13019 -306.47556 -306.47556 0.099124287 0.21003908 0.020109146 0.067224636 -306.47556 0 13100 -306.47556 -306.47556 0.0010767799 0.00086269919 0.0015440204 0.00082362014 -306.47556 0 13200 -306.47556 -306.47556 5.9367997e-06 6.2427715e-06 7.0482836e-06 4.519344e-06 -306.47556 0 13300 -306.47556 -306.47556 -1.4581303e-07 -1.7154864e-07 -1.4988597e-07 -1.1600449e-07 -306.47556 0 13400 -306.47556 -306.47556 -2.5869293e-08 -2.9782226e-08 -2.818629e-08 -1.9639363e-08 -306.47556 0 13447 -306.47556 -306.47556 -9.0554193e-09 -5.5835229e-09 -1.2014549e-08 -9.5681859e-09 -306.47556 0 Loop time of 0.393369 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.475558708 -306.475558708 -306.475558708 Force two-norm initial, final = 0.000268222 2.10637e-11 Force max component initial, final = 0.000248433 1.42107e-11 Final line search alpha, max atom move = 1 1.42107e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34796 | 0.34796 | 0.34796 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010383 | 0.010383 | 0.010383 | 0.0 | 2.64 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.11 Other | | 0.03452 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 0 0) to (4.92941 2.846 134.777) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.57254 5.69199 6.97124 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -305.96126 -305.96126 2611.5955 265.13849 265.13849 7304.5096 -305.96126 0 100 -306.65714 -306.65714 -15.712863 -62.748355 -63.236662 78.846429 -306.65714 0 200 -306.67767 -306.67767 -29.973784 -15.124515 -31.566044 -43.230792 -306.67767 0 300 -306.68152 -306.68152 -7.9573177 -3.6638164 -11.508708 -8.6994286 -306.68152 0 400 -306.68239 -306.68239 84.250315 124.75493 95.53582 32.460197 -306.68239 0 500 -306.68287 -306.68287 0.7690486 3.1844638 -1.0645992 0.18728116 -306.68287 0 600 -306.68295 -306.68295 -1.085702 -1.0986328 -1.0927661 -1.0657072 -306.68295 0 700 -306.68295 -306.68295 0.0026958115 -0.19410603 0.21316189 -0.010968426 -306.68295 0 800 -306.68295 -306.68295 0.0080872498 0.013767211 -0.00057883174 0.01107337 -306.68295 0 900 -306.68295 -306.68295 -0.49394588 -0.59375316 -0.41540945 -0.47267503 -306.68295 0 1000 -306.68296 -306.68296 8.9141712 8.6075773 3.4554792 14.679457 -306.68296 0 1100 -306.68408 -306.68408 -214.00164 -180.98829 -157.76181 -303.25481 -306.68408 0 1200 -306.68473 -306.68473 33.194546 18.21611 46.314023 35.053504 -306.68473 0 1300 -306.68579 -306.68579 -35.768783 54.282965 -119.02058 -42.568729 -306.68579 0 1400 -306.87973 -306.87973 3.5917101 154.29352 -201.08496 57.566567 -306.87973 0 1500 -306.89734 -306.89734 155.01953 204.03859 13.477408 247.54258 -306.89734 0 1600 -306.90871 -306.90871 -31.085868 -4.4379635 -52.793375 -36.026265 -306.90871 0 1700 -306.90889 -306.90889 0.89665985 -5.5204922 5.0891195 3.1213522 -306.90889 0 1800 -306.90901 -306.90901 -5.9297081 -3.287389 -2.8296938 -11.672041 -306.90901 0 1900 -306.90908 -306.90908 2.756117 3.5351479 4.5128541 0.22034907 -306.90908 0 2000 -306.90911 -306.90911 1.0347544 0.88468348 1.1078445 1.1117352 -306.90911 0 2100 -306.90911 -306.90911 0.32426212 -0.1794232 0.96921339 0.18299616 -306.90911 0 2200 -306.90911 -306.90911 0.064893662 0.1368624 0.0843383 -0.026519712 -306.90911 0 2300 -306.90912 -306.90912 -0.0011744527 -0.080453443 -0.097537172 0.17446726 -306.90912 0 2400 -306.90912 -306.90912 0.0021832322 0.0022149053 0.010800049 -0.0064652573 -306.90912 0 2500 -306.90912 -306.90912 -0.005417201 -0.0085470182 0.012017769 -0.019722354 -306.90912 0 2600 -306.90912 -306.90912 -0.0023608187 0.00055614304 -0.0048312593 -0.0028073397 -306.90912 0 2607 -306.90912 -306.90912 0.013930462 0.015585741 0.013447313 0.012758332 -306.90912 0 Loop time of 3.78023 on 1 procs for 2607 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -305.961264808 -306.909120884 -306.909120884 Force two-norm initial, final = 9.4919 2.94945e-05 Force max component initial, final = 8.62038 1.83869e-05 Final line search alpha, max atom move = 1 1.83869e-05 Iterations, force evaluations = 2607 5212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7455 | 2.7455 | 2.7455 | 0.0 | 72.63 Neigh | 0.59203 | 0.59203 | 0.59203 | 0.0 | 15.66 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 3.52 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.309 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15511 ave 15511 max 15511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15511 Ave neighs/atom = 133.716 Neighbor list builds = 822 Dangerous builds = 514 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2607 -306.78503 -306.78503 -5.8330198 -418.34986 174.6205 226.2303 -306.78503 0 2700 -306.78612 -306.78612 -3.3309521 0.72097919 -7.5430418 -3.1707937 -306.78612 0 2800 -306.78617 -306.78617 -0.65563082 0.27629911 -1.6827061 -0.56048547 -306.78617 0 2900 -306.78618 -306.78618 -4.4251879 -7.0692953 -4.5068849 -1.6993836 -306.78618 0 3000 -306.78619 -306.78619 -0.26948356 0.36029838 -1.5028447 0.33409562 -306.78619 0 3100 -306.78619 -306.78619 2.8371855 3.387429 5.0348752 0.089252388 -306.78619 0 3200 -306.78619 -306.78619 0.26005543 0.54241552 0.31670868 -0.078957913 -306.78619 0 3300 -306.78619 -306.78619 0.76812479 1.412731 0.84767582 0.043967585 -306.78619 0 3400 -306.78619 -306.78619 0.26425938 0.25967866 0.24309022 0.29000926 -306.78619 0 3500 -306.78619 -306.78619 0.0041838548 -0.027369143 0.016132763 0.023787944 -306.78619 0 3600 -306.78619 -306.78619 0.0031242123 0.024975055 -0.028256605 0.012654187 -306.78619 0 3655 -306.78619 -306.78619 -0.0030444044 0.019448157 -0.0016201879 -0.026961182 -306.78619 0 Loop time of 1.56731 on 1 procs for 1048 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 = -306.785025777 -306.786190093 -306.786190093 Force two-norm initial, final = 0.599762 4.82474e-05 Force max component initial, final = 0.493767 3.18088e-05 Final line search alpha, max atom move = 1 3.18088e-05 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3095 | 1.3095 | 1.3095 | 0.0 | 83.55 Neigh | 0.052079 | 0.052079 | 0.052079 | 0.0 | 3.32 Comm | 0.071978 | 0.071978 | 0.071978 | 0.0 | 4.59 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1335 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 3655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3655 -306.53913 -306.53913 -23.433241 -248.31046 -252.13833 430.14907 -306.53913 0 3700 -306.54056 -306.54056 -16.535874 11.215926 -9.9963597 -50.827187 -306.54056 0 3800 -306.54079 -306.54079 -1.2924119 0.33587649 -2.2418161 -1.971296 -306.54079 0 3900 -306.5408 -306.5408 -0.86840452 -0.10664112 -1.6248037 -0.87376879 -306.5408 0 4000 -306.5408 -306.5408 -1.0182153 -1.7188461 -0.77276523 -0.56303453 -306.5408 0 4100 -306.5408 -306.5408 0.29251477 0.38970554 0.20547775 0.28236103 -306.5408 0 4200 -306.5408 -306.5408 0.00062794059 0.0002142183 0.0011007897 0.00056881375 -306.5408 0 4300 -306.5408 -306.5408 5.6799249e-05 4.4345855e-05 7.5968059e-05 5.0083834e-05 -306.5408 0 4400 -306.5408 -306.5408 2.8606003e-07 2.7825194e-07 3.2919492e-07 2.5073325e-07 -306.5408 0 4500 -306.5408 -306.5408 -1.6852865e-08 1.3818537e-08 -6.8701541e-09 -5.7506978e-08 -306.5408 0 4546 -306.5408 -306.5408 -3.618651e-09 2.9748163e-10 -5.9289769e-09 -5.2244577e-09 -306.5408 0 Loop time of 0.992249 on 1 procs for 891 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 = -306.539126241 -306.540798624 -306.540798624 Force two-norm initial, final = 0.659646 1.16115e-11 Force max component initial, final = 0.507712 7.00193e-12 Final line search alpha, max atom move = 1 7.00193e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84163 | 0.84163 | 0.84163 | 0.0 | 84.82 Neigh | 0.047383 | 0.047383 | 0.047383 | 0.0 | 4.78 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 2.67 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.0757 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 102 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 : 4546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4546 -306.31263 -306.31263 1510.1863 1604.8329 536.30246 2389.4235 -306.31263 0 4600 -306.38035 -306.38035 -11.794678 -4.997126 -3.7521018 -26.634807 -306.38035 0 4700 -306.3832 -306.3832 -30.72231 6.3967005 -28.987949 -69.575682 -306.3832 0 4800 -306.3836 -306.3836 -0.22628472 0.12263821 -0.45341117 -0.34808119 -306.3836 0 4900 -306.3836 -306.3836 -0.050677097 -0.13637053 -0.011857494 -0.0038032684 -306.3836 0 5000 -306.3836 -306.3836 -0.0003454635 -0.0011719102 0.0015960143 -0.0014604946 -306.3836 0 5100 -306.3836 -306.3836 -2.9604476e-06 -3.1128316e-06 -4.6005949e-06 -1.1679162e-06 -306.3836 0 5200 -306.3836 -306.3836 -6.6322806e-07 -7.0304972e-07 -6.251577e-07 -6.6147675e-07 -306.3836 0 5289 -306.3836 -306.3836 1.9352629e-09 5.3204901e-09 -1.3796291e-09 1.8649275e-09 -306.3836 0 Loop time of 0.766461 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 = -306.312634747 -306.383601315 -306.383601315 Force two-norm initial, final = 3.56346 1.01832e-11 Force max component initial, final = 2.82063 6.28421e-12 Final line search alpha, max atom move = 1 6.28421e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62008 | 0.62008 | 0.62008 | 0.0 | 80.90 Neigh | 0.060866 | 0.060866 | 0.060866 | 0.0 | 7.94 Comm | 0.022916 | 0.022916 | 0.022916 | 0.0 | 2.99 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.09 Other | | 0.06179 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5289 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5289 -306.3835 -306.3835 0.63766965 1.1916807 0.08995304 0.63137522 -306.3835 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 5289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5289 -306.3835 -306.3835 0.63766965 1.1916807 0.08995304 0.63137522 -306.3835 0 5300 -306.3835 -306.3835 -0.086138148 -0.07889238 -0.21080903 0.031286963 -306.3835 0 5400 -306.3835 -306.3835 -0.0048891988 -0.052469688 0.056369102 -0.018567011 -306.3835 0 5500 -306.3835 -306.3835 -0.0054748376 -0.0047803443 -0.0065249528 -0.0051192157 -306.3835 0 5600 -306.3835 -306.3835 -2.8631361e-06 -5.9207921e-06 -1.5192592e-06 -1.149357e-06 -306.3835 0 5700 -306.3835 -306.3835 4.4936383e-07 7.8357271e-07 1.3298881e-06 -7.6536934e-07 -306.3835 0 5800 -306.3835 -306.3835 -9.9958083e-09 5.5448751e-08 -5.9205789e-08 -2.6230387e-08 -306.3835 0 5868 -306.3835 -306.3835 -2.4413021e-09 -2.339739e-09 -2.5508067e-09 -2.4333605e-09 -306.3835 0 Loop time of 0.614195 on 1 procs for 579 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 = -306.383497531 -306.383498332 -306.383498332 Force two-norm initial, final = 0.00313185 7.5766e-12 Force max component initial, final = 0.00140981 3.01773e-12 Final line search alpha, max atom move = 1 3.01773e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55055 | 0.55055 | 0.55055 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014444 | 0.014444 | 0.014444 | 0.0 | 2.35 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.10 Other | | 0.0485 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5868 -306.38345 -306.38345 0.011517776 0.18502862 -0.014774579 -0.13570072 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 5868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5868 -306.38345 -306.38345 0.011517776 0.18502862 -0.014774579 -0.13570072 -306.38345 0 5900 -306.38345 -306.38345 -0.60491487 -0.53933399 -0.69462625 -0.58078438 -306.38345 0 5989 -306.38345 -306.38345 0.011677603 0.008169819 0.012220717 0.014642274 -306.38345 0 Loop time of 0.142847 on 1 procs for 121 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 = -306.38345098 -306.383451769 -306.383451769 Force two-norm initial, final = 0.0026838 3.00261e-05 Force max component initial, final = 0.000988696 1.73225e-05 Final line search alpha, max atom move = 1 1.73225e-05 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1274 | 0.1274 | 0.1274 | 0.0 | 89.18 Neigh | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.74 Comm | 0.0032945 | 0.0032945 | 0.0032945 | 0.0 | 2.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.09 Other | | 0.01095 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5989 -306.38346 -306.38346 -0.60400468 -0.81499162 -0.10726878 -0.88975364 -306.38346 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 5989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5989 -306.38346 -306.38346 -0.60400468 -0.81499162 -0.10726878 -0.88975364 -306.38346 0 6000 -306.38346 -306.38346 0.60976251 0.51008251 0.70540074 0.61380429 -306.38346 0 6100 -306.38346 -306.38346 -0.0099101527 -0.027396142 0.025010197 -0.027344514 -306.38346 0 6200 -306.38346 -306.38346 -0.013940913 0.0097363225 -0.022701072 -0.02885799 -306.38346 0 6258 -306.38346 -306.38346 -0.0098637497 -0.01119642 -0.010057534 -0.0083372949 -306.38346 0 Loop time of 0.291883 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383460879 -306.383461679 -306.383461679 Force two-norm initial, final = 0.0030353 2.09428e-05 Force max component initial, final = 0.00105262 1.32459e-05 Final line search alpha, max atom move = 1 1.32459e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2569 | 0.2569 | 0.2569 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077899 | 0.0077899 | 0.0077899 | 0.0 | 2.67 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.10 Other | | 0.02685 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6258 -306.38345 -306.38345 0.37132017 0.52138005 0.061773004 0.53080745 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 6258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6258 -306.38345 -306.38345 0.37132017 0.52138005 0.061773004 0.53080745 -306.38345 0 6300 -306.38345 -306.38345 -0.073206552 -0.10449426 0.0072143636 -0.12233976 -306.38345 0 6400 -306.38345 -306.38345 0.011062988 0.014356911 0.0020399517 0.016792101 -306.38345 0 6500 -306.38345 -306.38345 -0.0030173656 -0.0032611202 -0.0024918916 -0.003299085 -306.38345 0 6600 -306.38345 -306.38345 0.00086128037 0.00093216093 0.00074321162 0.00090846857 -306.38345 0 6662 -306.38345 -306.38345 -2.1216747e-06 -2.8726128e-06 1.2774544e-05 -1.6266955e-05 -306.38345 0 Loop time of 0.512684 on 1 procs for 404 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 = -306.383449462 -306.383449663 -306.383449663 Force two-norm initial, final = 0.00160666 4.69388e-08 Force max component initial, final = 0.000627968 1.92445e-08 Final line search alpha, max atom move = 1 1.92445e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43334 | 0.43334 | 0.43334 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 5.35 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.09 Other | | 0.05136 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6662 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6662 -306.38345 -306.38345 0.2244432 0.28065801 0.045657475 0.3470141 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 6662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6662 -306.38345 -306.38345 0.2244432 0.28065801 0.045657475 0.3470141 -306.38345 0 6700 -306.38345 -306.38345 -0.30254059 -0.30937071 -0.32055388 -0.27769718 -306.38345 0 6800 -306.38345 -306.38345 -0.00012465471 0.00031470828 -0.00067230318 -1.6369239e-05 -306.38345 0 6896 -306.38345 -306.38345 -5.8553279e-06 -4.4939731e-06 -3.4812234e-06 -9.5907871e-06 -306.38345 0 Loop time of 0.267668 on 1 procs for 234 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 = -306.383451571 -306.383451769 -306.383451769 Force two-norm initial, final = 0.00143763 6.10601e-08 Force max component initial, final = 0.000505152 1.4493e-08 Final line search alpha, max atom move = 1 1.4493e-08 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24052 | 0.24052 | 0.24052 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061529 | 0.0061529 | 0.0061529 | 0.0 | 2.30 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.09 Other | | 0.0207 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6896 -306.38345 -306.38345 -0.093887135 -0.11006774 -0.019805698 -0.15178796 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 6896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6896 -306.38345 -306.38345 -0.093887135 -0.11006774 -0.019805698 -0.15178796 -306.38345 0 6900 -306.38345 -306.38345 -0.18819372 -0.17072843 -0.20565377 -0.18819898 -306.38345 0 7000 -306.38345 -306.38345 0.0010568696 0.013354755 -0.00065678849 -0.0095273572 -306.38345 0 7100 -306.38345 -306.38345 0.00017335977 0.00017340846 0.00018178627 0.00016488458 -306.38345 0 7200 -306.38345 -306.38345 5.2599728e-07 -1.651985e-06 8.0149273e-06 -4.7849504e-06 -306.38345 0 7300 -306.38345 -306.38345 -2.6150641e-06 -3.9586329e-06 -3.5237895e-06 -3.6276988e-07 -306.38345 0 7389 -306.38345 -306.38345 1.7199686e-08 1.8261303e-08 1.1265226e-08 2.2072529e-08 -306.38345 0 Loop time of 0.522373 on 1 procs for 493 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383448901 -306.383448951 -306.383448951 Force two-norm initial, final = 0.000703992 3.84845e-11 Force max component initial, final = 0.000249594 2.61128e-11 Final line search alpha, max atom move = 1 2.61128e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45953 | 0.45953 | 0.45953 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013835 | 0.013835 | 0.013835 | 0.0 | 2.65 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.10 Other | | 0.04838 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7389 -306.38345 -306.38345 -0.13307211 -0.17305705 -0.026350378 -0.19980891 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 7389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7389 -306.38345 -306.38345 -0.13307211 -0.17305705 -0.026350378 -0.19980891 -306.38345 0 7400 -306.38345 -306.38345 -0.16867862 -0.11098469 -0.20101971 -0.19403147 -306.38345 0 7500 -306.38345 -306.38345 9.9979825e-05 0.00010139851 1.5588144e-05 0.00018295282 -306.38345 0 7600 -306.38345 -306.38345 2.5362913e-07 1.2485478e-06 -7.729933e-06 7.2422725e-06 -306.38345 0 7700 -306.38345 -306.38345 2.6751561e-09 4.0485763e-09 -6.5231655e-10 4.6292085e-09 -306.38345 0 7800 -306.38345 -306.38345 1.2627897e-08 -1.2141315e-08 4.3759251e-08 6.2657561e-09 -306.38345 0 7817 -306.38345 -306.38345 -2.1054729e-09 -9.3638361e-09 -4.4433746e-09 7.490792e-09 -306.38345 0 Loop time of 0.46141 on 1 procs for 428 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 = -306.383449613 -306.383449663 -306.383449663 Force two-norm initial, final = 0.000738782 1.6335e-11 Force max component initial, final = 0.000255777 1.10778e-11 Final line search alpha, max atom move = 1 1.10778e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40617 | 0.40617 | 0.40617 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 2.66 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.04239 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7817 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7817 -306.38345 -306.38345 0.071118593 0.094091216 0.013928801 0.10533576 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 7817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7817 -306.38345 -306.38345 0.071118593 0.094091216 0.013928801 0.10533576 -306.38345 0 7900 -306.38345 -306.38345 0.032766821 0.034900805 0.035593155 0.027806502 -306.38345 0 8000 -306.38345 -306.38345 3.0542602e-05 3.3123471e-05 3.1886432e-05 2.6617903e-05 -306.38345 0 8100 -306.38345 -306.38345 3.7090667e-06 3.6118877e-06 3.974785e-06 3.5405274e-06 -306.38345 0 8200 -306.38345 -306.38345 -1.7253812e-09 -2.2935448e-09 2.3299706e-09 -5.2125694e-09 -306.38345 0 8297 -306.38345 -306.38345 -3.555477e-09 -3.1145342e-09 -3.2480655e-09 -4.3038313e-09 -306.38345 0 Loop time of 0.523693 on 1 procs for 480 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 = -306.383448853 -306.383448865 -306.383448865 Force two-norm initial, final = 0.000374217 7.63713e-12 Force max component initial, final = 0.000128634 5.09163e-12 Final line search alpha, max atom move = 1 5.09163e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45518 | 0.45518 | 0.45518 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 4.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04603 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8297 -306.38345 -306.38345 0.061326483 0.078350056 0.012294998 0.093334396 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 8297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8297 -306.38345 -306.38345 0.061326483 0.078350056 0.012294998 0.093334396 -306.38345 0 8300 -306.38345 -306.38345 0.040057051 0.0010667727 0.031309738 0.087794644 -306.38345 0 8400 -306.38345 -306.38345 0.0012593929 0.002337484 -0.0016133422 0.0030540369 -306.38345 0 8500 -306.38345 -306.38345 0.00013468358 0.00015059524 4.4738531e-05 0.00020871697 -306.38345 0 8564 -306.38345 -306.38345 5.4871013e-05 8.2446434e-05 7.5303375e-05 6.8632306e-06 -306.38345 0 Loop time of 0.284835 on 1 procs for 267 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 = -306.383448938 -306.383448951 -306.383448951 Force two-norm initial, final = 0.000364218 1.32944e-07 Force max component initial, final = 0.000127089 9.75379e-08 Final line search alpha, max atom move = 1 9.75379e-08 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25066 | 0.25066 | 0.25066 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075593 | 0.0075593 | 0.0075593 | 0.0 | 2.65 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.12 Other | | 0.0262 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8564 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8564 -306.38345 -306.38345 -0.029462545 -0.037201991 -0.0058833735 -0.04530227 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 8564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8564 -306.38345 -306.38345 -0.029462545 -0.037201991 -0.0058833735 -0.04530227 -306.38345 0 8600 -306.38345 -306.38345 -0.024322716 -0.02022927 -0.026517751 -0.026221128 -306.38345 0 8700 -306.38345 -306.38345 -5.7961496e-05 0.00028805654 0.00011094467 -0.0005728857 -306.38345 0 8756 -306.38345 -306.38345 -7.8977567e-05 -8.9340822e-05 -7.9309442e-05 -6.8282439e-05 -306.38345 0 Loop time of 0.203788 on 1 procs for 192 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383448795 -306.383448798 -306.383448798 Force two-norm initial, final = 0.000181006 1.63568e-07 Force max component initial, final = 6.33569e-05 1.05694e-07 Final line search alpha, max atom move = 1 1.05694e-07 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17936 | 0.17936 | 0.17936 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054731 | 0.0054731 | 0.0054731 | 0.0 | 2.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.10 Other | | 0.01872 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8756 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8756 -306.38345 -306.38345 -0.032044665 -0.041308612 -0.0064473598 -0.048378023 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 8756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8756 -306.38345 -306.38345 -0.032044665 -0.041308612 -0.0064473598 -0.048378023 -306.38345 0 8800 -306.38345 -306.38345 -0.00055597668 -0.00039313529 -0.0011329785 -0.00014181622 -306.38345 0 8900 -306.38345 -306.38345 -3.8953879e-06 -3.1826467e-06 -2.3356188e-06 -6.1678982e-06 -306.38345 0 9000 -306.38345 -306.38345 -1.5077707e-07 1.0292488e-06 -3.7480615e-07 -1.1067739e-06 -306.38345 0 9100 -306.38345 -306.38345 5.2015864e-09 -1.4384342e-08 3.1808386e-08 -1.8192851e-09 -306.38345 0 9200 -306.38345 -306.38345 -8.7533131e-09 -7.8922638e-09 -4.9943641e-09 -1.3373311e-08 -306.38345 0 9213 -306.38345 -306.38345 4.380856e-10 1.8600872e-09 -2.9265864e-09 2.380756e-09 -306.38345 0 Loop time of 0.5748 on 1 procs for 457 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 = -306.383448862 -306.383448865 -306.383448865 Force two-norm initial, final = 0.000183435 5.60754e-12 Force max component initial, final = 6.37431e-05 3.46228e-12 Final line search alpha, max atom move = 1 3.46228e-12 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50082 | 0.50082 | 0.50082 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01292 | 0.01292 | 0.01292 | 0.0 | 2.25 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.08 Other | | 0.06047 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9213 -306.38345 -306.38345 0.016269056 0.021082058 0.0032311141 0.024493995 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 9213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9213 -306.38345 -306.38345 0.016269056 0.021082058 0.0032311141 0.024493995 -306.38345 0 9300 -306.38345 -306.38345 -5.6906202e-06 -0.000113181 9.4190813e-05 1.9183228e-06 -306.38345 0 9318 -306.38345 -306.38345 -0.00035321381 -0.00024235441 -0.00044154842 -0.00037573858 -306.38345 0 Loop time of 0.160277 on 1 procs for 105 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383448803 -306.383448804 -306.383448804 Force two-norm initial, final = 9.19745e-05 8.04697e-07 Force max component initial, final = 3.19186e-05 5.22372e-07 Final line search alpha, max atom move = 1 5.22372e-07 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13523 | 0.13523 | 0.13523 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 9.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.07 Other | | 0.009826 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9318 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9318 -306.38345 -306.38345 0.015304258 0.019856412 0.002687474 0.023368887 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 9318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9318 -306.38345 -306.38345 0.015304258 0.019856412 0.002687474 0.023368887 -306.38345 0 9400 -306.38345 -306.38345 -2.415898e-05 -0.00016855476 0.0010091754 -0.00091309753 -306.38345 0 9500 -306.38345 -306.38345 1.9642132e-05 1.9017921e-05 1.3756864e-05 2.6151611e-05 -306.38345 0 9600 -306.38345 -306.38345 9.3093867e-08 2.4031879e-08 2.4303439e-07 1.2215328e-08 -306.38345 0 9682 -306.38345 -306.38345 3.1085422e-09 5.2742846e-09 1.0147988e-09 3.0365433e-09 -306.38345 0 Loop time of 0.430747 on 1 procs for 364 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 = -306.383448797 -306.383448798 -306.383448798 Force two-norm initial, final = 9.10737e-05 1.01038e-11 Force max component initial, final = 3.17355e-05 6.23972e-12 Final line search alpha, max atom move = 1 6.23972e-12 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38503 | 0.38503 | 0.38503 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010204 | 0.010204 | 0.010204 | 0.0 | 2.37 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.03508 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9682 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9682 -306.38345 -306.38345 0.015045411 0.019115096 0.0030265403 0.022994597 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 9682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9682 -306.38345 -306.38345 0.015045411 0.019115096 0.0030265403 0.022994597 -306.38345 0 9700 -306.38345 -306.38345 0.025185812 0.029372723 0.01373873 0.032445983 -306.38345 0 9800 -306.38345 -306.38345 -3.5798014e-06 1.2122931e-05 2.8732325e-05 -5.1594661e-05 -306.38345 0 9900 -306.38345 -306.38345 -7.9460576e-08 -8.0813483e-08 -7.8299928e-08 -7.9268316e-08 -306.38345 0 9983 -306.38345 -306.38345 7.0541184e-09 1.2896511e-08 -3.5079633e-09 1.1773808e-08 -306.38345 0 Loop time of 0.306153 on 1 procs for 301 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 = -306.383448846 -306.383448847 -306.383448847 Force two-norm initial, final = 9.07845e-05 4.13694e-11 Force max component initial, final = 3.17256e-05 1.52572e-11 Final line search alpha, max atom move = 1 1.52572e-11 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2701 | 0.2701 | 0.2701 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080733 | 0.0080733 | 0.0080733 | 0.0 | 2.64 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.02762 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9983 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9983 -306.38345 -306.38345 -0.0074510196 -0.0094393054 -0.0015014708 -0.011412282 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 9983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9983 -306.38345 -306.38345 -0.0074510196 -0.0094393054 -0.0015014708 -0.011412282 -306.38345 0 10000 -306.38345 -306.38345 0.002027641 0.0020586437 0.0021337929 0.0018904865 -306.38345 0 10064 -306.38345 -306.38345 6.9440403e-06 9.7102674e-06 2.1706001e-05 -1.0584147e-05 -306.38345 0 Loop time of 0.087563 on 1 procs for 81 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 = -306.383448815 -306.383448815 -306.383448815 Force two-norm initial, final = 4.53255e-05 4.4421e-07 Force max component initial, final = 1.58512e-05 1.39666e-07 Final line search alpha, max atom move = 1 1.39666e-07 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077047 | 0.077047 | 0.077047 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023594 | 0.0023594 | 0.0023594 | 0.0 | 2.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.11 Other | | 0.008039 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10064 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10064 -306.38345 -306.38345 -0.0075972311 -0.009675671 -0.001505351 -0.011610671 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 10064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10064 -306.38345 -306.38345 -0.0075972311 -0.009675671 -0.001505351 -0.011610671 -306.38345 0 10100 -306.38345 -306.38345 -0.00083652238 -0.00043509903 -0.0013028469 -0.00077162127 -306.38345 0 10188 -306.38345 -306.38345 -1.5731855e-07 -1.4567248e-06 -3.8648396e-08 1.0234175e-06 -306.38345 0 Loop time of 0.132051 on 1 procs for 124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383448798 -306.383448798 -306.383448798 Force two-norm initial, final = 4.54522e-05 6.61301e-09 Force max component initial, final = 1.57858e-05 1.72337e-09 Final line search alpha, max atom move = 1 1.72337e-09 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11616 | 0.11616 | 0.11616 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003505 | 0.003505 | 0.003505 | 0.0 | 2.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.10 Other | | 0.01223 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10188 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10188 -306.38345 -306.38345 -0.0077573127 -0.0099327137 -0.0015527364 -0.011786488 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 10188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10188 -306.38345 -306.38345 -0.0077573127 -0.0099327137 -0.0015527364 -0.011786488 -306.38345 0 10200 -306.38345 -306.38345 -0.0001893471 -0.00019021802 -4.7761329e-05 -0.00033006196 -306.38345 0 10300 -306.38345 -306.38345 -1.4347145e-06 -3.0319265e-05 -2.2039688e-05 4.805481e-05 -306.38345 0 10400 -306.38345 -306.38345 3.8381542e-08 6.4508966e-08 -5.2766682e-08 1.0340234e-07 -306.38345 0 10420 -306.38345 -306.38345 -2.7196709e-09 2.052855e-09 1.769548e-09 -1.1981416e-08 -306.38345 0 Loop time of 0.249706 on 1 procs for 232 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 = -306.383448794 -306.383448794 -306.383448794 Force two-norm initial, final = 4.56155e-05 1.76406e-11 Force max component initial, final = 1.5899e-05 1.41746e-11 Final line search alpha, max atom move = 1 1.41746e-11 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2196 | 0.2196 | 0.2196 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066266 | 0.0066266 | 0.0066266 | 0.0 | 2.65 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.10 Other | | 0.02316 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10420 -306.38345 -306.38345 -0.0079101071 -0.010177117 -0.0015783042 -0.0119749 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 10420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10420 -306.38345 -306.38345 -0.0079101071 -0.010177117 -0.0015783042 -0.0119749 -306.38345 0 10500 -306.38345 -306.38345 -9.5242119e-06 -4.6366084e-05 -3.1523602e-05 4.931705e-05 -306.38345 0 10600 -306.38345 -306.38345 -2.8842544e-07 -8.0415619e-07 1.9680802e-07 -2.5792815e-07 -306.38345 0 10700 -306.38345 -306.38345 -5.4999073e-08 -6.5042175e-08 -3.6787397e-08 -6.3167649e-08 -306.38345 0 10713 -306.38345 -306.38345 -4.5311993e-09 -5.1179955e-09 -6.2308238e-09 -2.2447785e-09 -306.38345 0 Loop time of 0.30847 on 1 procs for 293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383448804 -306.383448804 -306.383448804 Force two-norm initial, final = 4.57644e-05 1.22457e-11 Force max component initial, final = 1.59235e-05 7.37135e-12 Final line search alpha, max atom move = 1 7.37135e-12 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27152 | 0.27152 | 0.27152 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082951 | 0.0082951 | 0.0082951 | 0.0 | 2.69 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.10 Other | | 0.02828 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10713 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10713 -306.38345 -306.38345 0.0039729276 0.0051180731 0.00079208042 0.0060086292 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 10713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10713 -306.38345 -306.38345 0.0039729276 0.0051180731 0.00079208042 0.0060086292 -306.38345 0 10800 -306.38345 -306.38345 4.5762577e-06 6.5506567e-06 4.1879754e-06 2.9901411e-06 -306.38345 0 10900 -306.38345 -306.38345 -1.9436678e-09 -1.6883762e-09 2.9108296e-09 -7.0534568e-09 -306.38345 0 11000 -306.38345 -306.38345 -4.3876653e-09 -3.1876771e-09 -1.0260672e-08 2.8535353e-10 -306.38345 0 11008 -306.38345 -306.38345 -1.0742275e-08 -2.3056295e-08 -9.9439224e-09 7.7339339e-10 -306.38345 0 Loop time of 0.337507 on 1 procs for 295 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 = -306.383448797 -306.383448797 -306.383448797 Force two-norm initial, final = 2.28997e-05 3.06631e-11 Force max component initial, final = 7.96467e-06 2.72766e-11 Final line search alpha, max atom move = 1 2.72766e-11 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29854 | 0.29854 | 0.29854 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087032 | 0.0087032 | 0.0087032 | 0.0 | 2.58 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.10 Other | | 0.02986 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11008 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11008 -306.38345 -306.38345 0.0039347137 0.0050566141 0.000785716 0.005961811 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 11008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11008 -306.38345 -306.38345 0.0039347137 0.0050566141 0.000785716 0.005961811 -306.38345 0 11100 -306.38345 -306.38345 -9.3167881e-08 -1.1091079e-06 5.4055003e-07 2.8905421e-07 -306.38345 0 11200 -306.38345 -306.38345 -4.3639048e-08 -4.3678266e-08 -3.0928357e-08 -5.6310519e-08 -306.38345 0 11218 -306.38345 -306.38345 -3.7258963e-09 -4.123376e-09 -3.4234979e-09 -3.6308149e-09 -306.38345 0 Loop time of 0.225495 on 1 procs for 210 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 = -306.383448794 -306.383448794 -306.383448794 Force two-norm initial, final = 2.28622e-05 1.08637e-11 Force max component initial, final = 7.95864e-06 4.87814e-12 Final line search alpha, max atom move = 1 4.87814e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19847 | 0.19847 | 0.19847 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059795 | 0.0059795 | 0.0059795 | 0.0 | 2.65 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.10 Other | | 0.02078 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11218 -306.38345 -306.38345 0.0038964739 0.004995156 0.00077931516 0.0059149505 -306.38345 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: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 11218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11218 -306.38345 -306.38345 0.0038964739 0.004995156 0.00077931516 0.0059149505 -306.38345 0 11300 -306.38345 -306.38345 2.9468768e-06 1.3253235e-05 3.3540943e-05 -3.7953548e-05 -306.38345 0 11400 -306.38345 -306.38345 2.6101475e-08 3.1079399e-08 2.3943057e-08 2.3281969e-08 -306.38345 0 11500 -306.38345 -306.38345 -9.0428257e-09 -1.2361457e-08 -1.1927854e-08 -2.839166e-09 -306.38345 0 11575 -306.38345 -306.38345 -4.1314146e-10 -1.7284772e-10 -6.7214146e-10 -3.944352e-10 -306.38345 0 Loop time of 0.362634 on 1 procs for 357 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -306.383448794 -306.383448794 -306.383448794 Force two-norm initial, final = 2.2825e-05 1.34934e-12 Force max component initial, final = 7.95261e-06 7.95174e-13 Final line search alpha, max atom move = 1 7.95174e-13 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31985 | 0.31985 | 0.31985 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095975 | 0.0095975 | 0.0095975 | 0.0 | 2.65 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.10 Other | | 0.03275 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14 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 ***********************************************************